Gaussian 09 GINC-KIMIK2106 CBGUSER 000142705 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.21399999999988 0 1 AuxInfo=1/0/N:18,19,20,12,13,14,15,16,17,10,11,8,7,3,4,1,2,9,5,6/E:(1,2,3)(4,5,6,7,8,9)(10,11)(14,15)(16,17)(19,20)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:50C3C3C3C3CCC3C3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;;s1s2;s7;s3s7;s4s7;s5;s5;s5;s6;s6;s6;s9;s9;s9;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9576.inp" -scrdir="/scratch/" chk=000142705.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000142705 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 8 4 6 8 4 10 11 12 13 14 15 16 17 9 10 11 21 18 19 20 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 1.3377 1.4816 1.4742 1.4293 1.4787 1.3522 1.4425 1.4263 1.3361 1.5424 1.5436 1.5434 1.5433 1.5445 1.5446 1.4839 1.3527 1.4738 1.0791 1.5415 1.5427 1.5427 1.0745 1.0773 1.0965 1.0964 1.0959 1.0959 1.0966 1.0964 1.0957 1.0957 1.0977 1.0966 1.0966 1.0948 1.0949 1.0966 1.0964 1.0965 1.0966 1.0968 1.0966 1.0964 1.096 1.0958 1.0964 1.0964 1.0966 1.0966 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 4 2 2 3 1 1 1 12 12 13 2 2 2 15 15 16 9 9 10 1 1 2 7 7 7 18 18 19 3 3 7 4 4 7 5 5 5 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 9 9 9 42 42 43 9 9 9 45 45 46 9 9 9 48 48 49 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 8 8 6 8 8 4 10 10 3 11 11 12 13 14 13 14 14 15 16 17 16 17 17 10 11 11 2 21 21 18 19 20 19 20 20 7 22 22 7 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 129.803 107.4871 122.7099 125.2206 104.8574 129.922 107.1054 142.918 109.9766 109.9567 142.9747 107.0685 109.9216 110.4112 110.4184 108.7891 108.793 108.4614 110.0226 110.5143 110.5067 108.6984 108.6904 108.3534 127.8979 121.6471 110.4549 110.5934 122.8255 126.581 109.8367 110.3325 110.3301 108.8842 108.8781 108.5397 104.9421 127.308 127.7499 107.5579 127.29 125.1521 111.2792 110.8861 112.1372 107.4667 107.7498 107.0953 112.0585 111.2309 110.9401 107.713 107.1511 107.5274 112.1734 112.1602 110.1066 109.8249 106.1289 106.0971 111.2585 110.7867 112.4634 107.4029 107.7742 106.91 112.3774 111.2065 110.8398 107.736 106.9658 107.479 111.8138 111.8002 110.7344 108.3604 106.963 106.9223 111.3104 110.8617 112.2014 107.444 107.7414 107.0495 112.1178 111.2552 110.9024 107.7184 107.1037 107.5195 111.9744 111.9581 110.5851 108.5063 106.793 106.7524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 3 3 3 8 8 8 3 3 5 5 6 6 8 8 4 4 4 8 8 8 4 4 6 6 1 1 10 10 1 1 4 4 2 2 3 3 1 1 1 13 13 13 14 14 14 1 1 1 12 12 12 14 14 14 1 1 1 12 12 12 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 2 15 15 15 16 16 16 10 10 10 11 11 11 9 9 11 11 9 9 10 10 7 7 7 19 19 19 20 20 20 7 7 7 18 18 18 20 20 20 7 7 7 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 3 3 3 3 5 5 5 5 5 5 8 8 8 8 4 4 4 4 6 6 6 6 6 6 8 8 8 8 4 4 4 4 10 10 10 10 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 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 10 10 10 10 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 10 4 10 12 13 14 12 13 14 2 21 2 21 3 11 3 11 15 16 17 15 16 17 1 21 1 21 2 11 2 11 7 22 7 22 7 23 7 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 20 18 19 20 3 22 3 22 4 23 4 23 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -179.9944 -0.0151 0.0053 179.9847 -120.0063 119.9672 0.0296 59.9939 -60.0325 -179.9702 -0.009 -179.9711 179.9908 0.0287 179.998 0.0115 -0.005 -179.9915 60.0017 -60.0424 -179.9689 -119.9945 119.9615 0.0349 0.0083 179.9686 -179.9949 -0.0346 -0.0004 179.991 -179.9872 0.0043 -179.9815 -0.0176 -0.0025 179.9614 179.9826 -0.0133 -0.0041 180.0 57.3896 176.9526 -63.3836 178.396 -62.041 57.6228 -63.6281 55.9349 175.5986 62.9866 -57.651 -177.2945 -57.7189 -178.3565 62.0 -175.9042 63.4582 -56.1853 62.117 -62.0377 -179.9363 -177.1706 58.6747 -59.2239 -58.9877 176.8575 58.9589 56.4333 175.8366 -64.5847 177.5715 -63.0251 56.5535 -64.6907 54.7127 174.2913 64.1311 -56.7403 -176.2403 -56.7048 -177.5763 62.9237 -174.6563 64.4722 -55.0277 60.9261 -60.7766 -179.8952 -178.2477 60.0496 -59.0689 -60.2912 178.0062 58.8876 -119.9475 120.0119 0.084 60.0032 -60.0374 -179.9653 179.9552 -0.0085 0.0 -179.9637 -179.9558 0.0402 0.0027 179.9987 57.2257 176.7644 -63.6037 178.1429 -62.3183 57.3136 -63.6849 55.8539 175.4858 63.2167 -57.4861 -177.1106 -57.3961 -178.0988 62.2766 -175.7813 63.5159 -56.1086 61.1121 -61.0104 -179.9182 -178.2805 59.597 -59.3108 -59.8914 177.9861 59.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 300 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 50 50 50 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= 16290 NPrTT= 80710 LenC2= 14737 LenP2D= 46329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.23D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00230 0.00230 0.00230 0.00230 0.00238 0.00272 0.00978 0.01009 0.01047 0.01488 0.01542 0.01581 0.01751 0.01791 0.01962 0.02061 0.02166 0.02249 0.02345 0.02541 0.04875 0.04980 0.05079 0.05115 0.05177 0.05193 0.05213 0.05346 0.05379 0.05383 0.05391 0.05400 0.05407 0.05413 0.05418 0.05420 0.05432 0.05502 0.05503 0.05527 0.05531 0.05533 0.05538 0.05543 0.05568 0.05570 0.06075 0.14214 0.14913 0.14961 0.15133 0.15177 0.15212 0.15266 0.15643 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16082 0.16302 0.22540 0.23739 0.24256 0.24659 0.24941 0.25004 0.26440 0.27581 0.28145 0.28182 0.28248 0.28261 0.28279 0.28322 0.28383 0.28948 0.32088 0.33346 0.33697 0.33999 0.34030 0.34046 0.34059 0.34062 0.34063 0.34064 0.34066 0.34066 0.34066 0.34067 0.34069 0.34078 0.34081 0.34083 0.34084 0.34087 0.34109 0.34129 0.34140 0.34144 0.34146 0.34160 0.34233 0.34250 0.34261 0.34358 0.34659 0.35434 0.36029 0.36184 0.36455 0.37108 0.38355 0.40152 0.50992 0.51244 0.56208 0.57979 RFO step: Lambda=-2.77493411D-07. 1 2 0.00058478 0.00000037 0.00000035 0.00000001 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 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 2.62699 2.87263 2.85700 2.83350 2.87784 2.61029 2.77346 2.79546 2.61160 2.95028 2.95021 2.92630 2.94832 2.94828 2.92820 2.88235 2.62207 2.84750 2.06211 2.94712 2.94711 2.92816 2.05916 2.06799 2.08817 2.09061 2.08734 2.08732 2.08818 2.09061 2.08813 2.08813 2.08946 2.08851 2.09119 2.08653 2.08652 2.08851 2.09120 2.08941 2.08941 2.08944 2.08848 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-0.00163 -0.00139 -0.00147 -0.00141 0.00172 0.00167 0.00176 0.00192 0.00187 0.00196 0.00169 0.00165 0.00173 0.00020 -0.00003 0.00008 0.00017 -0.00007 0.00005 0.00028 0.00005 0.00016 -0.00022 -0.00010 -0.00016 -0.00019 -0.00007 -0.00012 0.00010 0.00006 0.00007 0.00003 -0.00008 -0.00010 -0.00005 -0.00007 0.00026 0.00020 0.00021 0.00002 -0.00004 -0.00003 0.00025 0.00020 0.00021 -0.00018 -0.00025 -0.00019 0.00004 -0.00003 0.00003 -0.00019 -0.00026 -0.00020 0.00012 -0.00009 0.00001 0.00004 -0.00017 -0.00007 0.00023 0.00001 0.00011 2.62696 2.87238 2.85643 2.83399 2.87755 2.61017 2.77320 2.79548 2.61146 2.95039 2.95033 2.92618 2.94847 2.94844 2.92808 2.88216 2.62204 2.84726 2.06216 2.94716 2.94714 2.92813 2.05909 2.06794 2.08817 2.09053 2.08732 2.08732 2.08817 2.09053 2.08808 2.08808 2.08954 2.08852 2.09111 2.08647 2.08647 2.08852 2.09112 2.08940 2.08940 2.08947 2.08850 2.09139 2.08936 2.08936 2.08850 2.09139 2.08959 2.08959 2.08966 2.27737 1.86808 2.13773 2.19539 1.84504 2.24275 1.89254 2.51578 1.87486 1.88929 2.50702 1.88688 1.90147 1.90160 1.95369 1.90268 1.90191 1.90193 1.90818 1.90825 1.94344 1.90479 1.89940 1.89940 2.24829 2.15052 1.88437 1.92983 2.15948 2.19388 1.91125 1.91129 1.94085 1.90115 1.89941 1.89942 1.88343 2.20415 2.19561 1.89524 2.22725 2.16069 1.93438 1.91455 1.95059 1.89142 1.88493 1.88629 1.95059 1.93439 1.91456 1.88493 1.88628 1.89140 1.93971 1.93973 1.92070 1.89042 1.88578 1.88575 1.93360 1.92072 1.94471 1.89134 1.88239 1.88948 1.94473 1.93361 1.92072 1.88239 1.88948 1.89132 1.94131 1.94132 1.92069 1.88964 1.88448 1.88448 1.93325 1.92552 1.94652 1.89212 1.88287 1.88167 1.94653 1.93327 1.92552 1.88287 1.88166 1.89211 1.94108 1.94107 1.92207 1.88882 1.88442 1.88442 3.14142 -0.00027 0.00000 3.14149 -2.10438 2.10494 0.00023 1.03703 -1.03684 -3.14156 0.00001 -3.14157 -3.14143 0.00017 -3.14147 0.00015 0.00001 -3.14156 1.04224 -1.04209 -3.14154 -2.09922 2.09964 0.00019 -0.00001 3.14157 3.14147 -0.00014 0.00000 3.14157 -3.14154 0.00004 -3.14154 0.00008 -0.00005 3.14157 3.14155 -0.00005 -0.00001 3.14157 1.08229 -3.11300 -1.02121 -3.12770 -1.03981 1.05199 -1.05385 1.03405 3.12584 1.02100 -1.08251 3.11279 -1.05212 3.12756 1.03967 -3.12596 1.05372 -1.03417 1.05307 -1.05367 3.14130 -3.12577 1.05067 -1.03754 -1.05145 3.12500 1.03678 1.07693 -3.11497 -1.01887 -3.11979 -1.02851 1.06759 -1.04923 1.04206 3.13816 1.01876 -1.07705 3.11487 -1.06766 3.11972 1.02845 -3.13822 1.04915 -1.04211 1.05389 -1.05403 3.14152 -3.12472 1.05054 -1.03709 -1.05077 3.12449 1.03686 -2.09950 2.10011 0.00029 1.04197 -1.04161 -3.14143 3.14152 -0.00010 0.00004 -3.14158 -3.14151 0.00010 -0.00002 3.14158 1.07338 -3.11466 -1.02399 -3.11999 -1.02485 1.06582 -1.05150 1.04364 3.13431 1.02404 -1.07335 3.11470 -1.06574 3.12005 1.02491 -3.13423 1.05156 -1.04357 1.05326 -1.05330 3.14158 -3.12315 1.05347 -1.03483 -1.05357 3.12305 1.03475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000022 0.003115 0.000585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.696545e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 5 8 4 6 8 4 10 11 12 13 14 15 16 17 9 10 11 21 18 19 20 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 1.3901 1.5201 1.5119 1.4994 1.5229 1.3813 1.4677 1.4793 1.382 1.5612 1.5612 1.5485 1.5602 1.5602 1.5495 1.5253 1.3875 1.5068 1.0912 1.5596 1.5595 1.5495 1.0897 1.0943 1.105 1.1063 1.1046 1.1046 1.105 1.1063 1.105 1.105 1.1057 1.1052 1.1066 1.1041 1.1041 1.1052 1.1066 1.1057 1.1057 1.1057 1.1052 1.1068 1.1056 1.1056 1.1052 1.1068 1.1058 1.1058 1.1058 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 5 4 4 6 1 1 4 2 2 3 1 1 1 12 12 13 2 2 2 15 15 16 9 9 10 1 1 2 7 7 7 18 18 19 3 3 7 4 4 7 5 5 5 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 9 9 9 42 42 43 9 9 9 45 45 46 9 9 9 48 48 49 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 8 8 6 8 8 4 10 10 3 11 11 12 13 14 13 14 14 15 16 17 16 17 17 10 11 11 2 21 21 18 19 20 19 20 20 7 22 22 7 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 130.4944 107.0298 122.4758 125.7961 105.7193 128.4846 108.4293 144.1529 107.4177 108.2587 143.636 108.1054 108.9517 108.9643 111.9202 109.0283 108.9668 108.9669 109.3357 109.3417 111.3524 109.1383 108.8197 108.8201 128.8279 123.2167 107.9555 110.563 123.7165 125.7205 109.5139 109.5177 111.202 108.9258 108.8216 108.8214 107.9256 126.282 125.7924 108.5959 127.6087 123.7954 110.8361 109.7004 111.7675 108.3679 107.9909 108.0701 111.7678 110.837 109.7017 107.9902 108.0693 108.3669 111.1266 111.1281 110.0436 108.3108 108.0613 108.0602 110.7888 110.0533 111.4242 108.3668 107.8511 108.2542 111.4249 110.7891 110.0549 107.8501 108.2542 108.3652 111.2205 111.2209 110.0408 108.267 107.9859 107.9856 110.7667 110.3278 111.5283 108.4114 107.8783 107.8091 111.5291 110.7677 110.3284 107.8775 107.8084 108.4104 111.2081 111.2082 110.1308 108.2198 107.9765 107.9754 -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 = -0.0001|-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 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 5 5 8 8 3 3 3 8 8 8 3 3 5 5 6 6 8 8 4 4 4 8 8 8 4 4 6 6 1 1 10 10 1 1 4 4 2 2 3 3 1 1 1 13 13 13 14 14 14 1 1 1 12 12 12 14 14 14 1 1 1 12 12 12 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 2 15 15 15 16 16 16 10 10 10 11 11 11 9 9 11 11 9 9 10 10 7 7 7 19 19 19 20 20 20 7 7 7 18 18 18 20 20 20 7 7 7 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 3 3 3 3 5 5 5 5 5 5 8 8 8 8 4 4 4 4 6 6 6 6 6 6 8 8 8 8 4 4 4 4 10 10 10 10 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 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 10 10 10 10 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 10 4 10 12 13 14 12 13 14 2 21 2 21 3 11 3 11 15 16 17 15 16 17 1 21 1 21 2 11 2 11 7 22 7 22 7 23 7 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 20 18 19 20 3 22 3 22 4 23 4 23 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 179.9836 -0.0201 0.0003 179.9966 -120.5383 120.6127 0.033 59.4428 -59.4062 -179.986 0.0021 -179.9988 -179.9828 0.0162 -179.9868 0.013 0.0036 -179.9966 59.7234 -59.7091 -179.9951 -120.2648 120.3027 0.0167 -0.0034 179.9975 179.9866 -0.0124 -0.0023 179.9978 -180.0001 0.0 -179.9953 0.0037 0.001 180.0 179.9992 -0.003 -0.001 179.9968 62.0068 -178.3628 -58.5122 -179.1842 -59.5538 60.2968 -60.3632 59.2671 179.1177 58.4828 -62.0362 178.3333 -60.3184 179.1627 59.5322 -179.1393 60.3418 -59.2887 60.3485 -60.342 180.0034 -179.089 60.2204 -59.4341 -60.2297 179.0797 59.4252 61.7832 -178.3906 -58.296 -178.6588 -58.8326 61.2621 -60.0367 59.7895 179.8842 58.2721 -61.8063 178.3682 -61.2822 178.6394 58.8139 -179.9041 60.0175 -59.808 60.3722 -60.3899 179.9912 -179.0426 60.1953 -59.4236 -60.2208 179.0171 59.3982 -120.2794 120.3336 0.0259 59.7112 -59.6759 -179.9835 179.9901 -0.0089 -0.0016 -180.0006 -179.9906 0.0115 0.0017 180.0037 61.4856 -178.4683 -58.6824 -178.7636 -58.7175 61.0685 -60.2612 59.7849 179.5708 58.6838 -61.4843 178.4697 -61.0646 178.7672 58.7213 -179.5671 60.2648 -59.7812 60.3405 -60.3443 179.9987 -178.9459 60.3694 -59.2876 -60.3779 178.9373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.21399999999988 AuxInfo=1/0/N:18,19,20,12,13,14,15,16,17,10,11,8,7,3,4,1,2,9,5,6/E:(1,2,3)(4,5,6,7,8,9)(10,11)(14,15)(16,17)(19,20)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:50C3C3C3C3CCC3C3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;;s1s2;s7;s3s7;s4s7;s5;s5;s5;s6;s6;s6;s9;s9;s9;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324666 0.000000 1.337682 2.351783 0.000000 2.237245 1.429254 1.442488 0.000000 1.481603 3.725250 2.553818 3.698812 0.000000 3.777722 1.478721 3.777680 2.582086 5.118523 0.000000 3.541903 3.697410 2.204287 2.268365 4.625558 4.720485 0.000000 1.474168 1.352248 2.268851 2.205105 2.594005 2.565473 4.234827 0.000000 4.996092 5.091232 3.663974 3.672709 5.976365 5.955381 1.483941 5.713404 0.000000 2.620629 3.612170 1.426253 2.349617 3.435248 4.921546 1.352693 3.694907 2.549094 0.000000 3.390662 2.622458 2.235497 1.336136 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3.216658 6.114301 1.560165 5.084879 3.653476 6.192024 5.461375 3.672276 6.803037 6.310687 7.165339 2.542509 0.000000 4.462499 2.537449 4.894490 3.982221 5.558221 1.549538 6.301133 2.968814 7.661168 6.238355 5.003693 5.710492 5.710426 6.943245 2.528835 2.528827 0.000000 6.013804 5.789278 4.664767 4.399392 7.099876 6.490238 2.519490 6.576023 1.559551 3.665475 3.182334 8.256123 7.856450 6.820958 6.609735 6.101533 7.984153 0.000000 6.014253 5.789329 4.665113 4.399436 7.100370 6.489983 2.519542 6.576315 1.559541 3.665881 3.182099 7.855961 8.257267 6.821704 6.101527 6.608719 7.984077 2.538128 0.000000 5.705638 6.348319 4.428233 4.858117 6.391553 7.442834 2.537118 6.730744 1.549516 2.977922 3.974043 7.407073 7.408165 5.647856 7.527427 7.527476 8.831895 2.528332 2.528322 0.000000 2.303912 2.204271 3.373083 3.362200 2.957640 2.981854 5.501189 1.091223 7.023238 4.849321 4.738950 3.112860 3.112280 4.457058 4.079635 4.080005 2.737536 7.646057 7.646389 7.794398 0.000000 3.251570 4.668935 2.298567 3.429849 3.672804 6.078741 2.209330 4.562184 2.996644 1.089659 3.400997 4.747857 4.748695 2.924163 6.505707 6.505950 7.185473 4.094713 4.095286 2.753696 5.521930 0.000000 4.508997 3.257346 3.375784 2.225619 5.962856 3.591445 2.302719 4.424908 2.973773 3.382069 1.094331 6.790483 6.791323 6.346275 3.472906 3.472415 5.138895 3.149107 3.148467 4.466876 5.418957 4.403425 0.000000 2.780707 4.501846 3.636163 4.584848 2.210372 5.754054 5.556220 3.489147 6.858694 4.454324 5.617128 1.105015 3.515762 2.784796 6.156237 7.003449 5.975726 8.051258 7.328617 7.033716 3.637990 4.527818 6.571056 0.000000 3.469882 5.450041 4.613587 5.690967 2.196771 6.697097 6.717912 4.172910 8.043785 5.465253 6.829385 1.106305 2.770230 2.758933 7.399587 7.824297 6.666294 9.103638 8.743165 8.082332 4.013865 5.380316 7.832946 1.793159 0.000000 2.766339 4.113662 4.043858 4.724509 2.221825 5.161953 6.281222 2.838717 7.736091 5.248569 6.005034 1.104571 2.807088 3.510336 5.861313 6.405255 4.970939 8.705370 8.314954 8.116669 2.460014 5.522514 6.887787 1.787489 1.789431 0.000000 2.766316 4.113747 4.044237 4.724883 2.221788 5.162116 6.281845 2.838413 7.736733 5.249130 6.005571 2.807255 1.104564 3.510307 6.404690 5.862741 4.970674 8.315278 8.706119 8.117479 2.459129 5.523085 6.888354 3.830503 3.138340 2.619583 0.000000 2.781167 4.502690 3.637467 4.586220 2.210350 5.755029 5.558022 3.489323 6.860496 4.455949 5.618819 3.515778 1.105017 2.784601 7.004068 6.158432 5.975985 7.329881 8.053220 7.035731 3.637446 4.529341 6.572816 4.381444 3.785578 3.830477 1.787478 0.000000 3.469999 5.450216 4.614173 5.691505 2.196750 6.697292 6.718847 4.172732 8.044796 5.466133 6.830150 2.770057 1.106302 2.759096 7.823690 7.401079 6.666050 8.743775 9.104834 8.083559 4.013214 5.381265 7.833732 3.785536 2.536845 3.137808 1.789415 1.793148 0.000000 2.816837 5.022400 2.974838 4.395523 2.202819 6.525516 4.327893 4.265239 5.372506 2.985099 5.027985 3.508388 2.784635 1.104989 7.367345 7.051786 7.188160 6.186807 6.544804 5.108587 4.861815 2.501610 6.107090 3.809428 3.776691 4.383362 3.810604 2.581068 3.117736 0.000000 2.816809 5.022310 2.974400 4.395176 2.202838 6.525392 4.327164 4.265355 5.371759 2.984303 5.027457 2.784603 3.508364 1.104989 7.051184 7.367397 7.188272 6.543376 6.187076 5.107587 4.862121 2.500608 6.106568 2.581217 3.117372 3.810682 4.383345 3.809320 3.776775 1.791426 0.000000 3.496039 5.875058 4.120360 5.538912 2.189556 7.353310 5.761754 4.825034 6.844812 4.374685 6.359728 2.761865 2.761768 1.105692 8.140371 8.141002 7.747149 7.827681 7.828383 6.511097 5.126143 3.870697 7.451765 3.121619 2.527107 3.780772 3.780785 3.121223 2.527212 1.789174 1.789162 0.000000 4.642264 2.786349 4.579816 3.530354 5.905240 2.208983 5.383708 3.618352 6.539153 5.590247 4.128587 5.838618 6.725255 6.978154 1.105190 3.515122 2.778278 7.179059 6.357591 7.762653 3.936877 6.561608 4.108628 5.574671 6.909013 5.349252 6.331615 7.090724 7.671249 7.339810 6.784181 7.894084 0.000000 5.759857 3.479135 5.568446 4.241022 7.136647 2.200631 6.040979 4.592883 7.050171 6.510404 4.583363 7.295916 7.725929 8.237350 1.106609 2.770415 2.765612 7.327187 6.873002 8.450537 4.878849 7.569223 4.195946 7.173084 8.370425 6.761239 7.236466 7.911421 8.746859 8.425402 8.150930 9.201314 1.793535 0.000000 4.812010 2.767427 4.272879 2.914803 6.275872 2.216256 4.364912 4.034070 5.309618 4.968475 2.963117 6.606358 7.094615 7.126672 1.104146 2.810292 3.505840 5.715609 5.098308 6.704706 4.687573 6.026049 2.577490 6.351462 7.712481 6.330150 6.852719 7.202355 8.133672 7.239082 6.905970 8.161850 1.785702 1.791417 0.000000 4.812175 2.767347 4.272924 2.914615 6.276277 2.216245 4.364664 4.034180 5.309186 4.968448 2.962686 7.094462 6.607812 7.126899 2.810461 1.104141 3.505834 5.098324 5.714245 6.704604 4.687728 6.026089 2.576786 7.201195 8.133812 6.852869 6.331482 6.353760 7.713933 6.906474 7.238752 8.162230 3.833196 3.142478 2.626965 0.000000 4.643187 2.786645 4.580527 3.530622 5.906612 2.208973 5.383916 3.619070 6.539059 5.590846 4.128517 6.726488 5.840934 6.979245 3.515127 1.105193 2.778119 6.357363 7.178235 7.763072 3.937601 6.562344 4.108175 7.091061 7.672925 6.333136 5.351551 5.577493 6.911418 6.785223 7.340455 7.895441 4.379394 3.785120 3.833151 1.785689 0.000000 5.760220 3.479203 5.568611 4.240938 7.137277 2.200639 6.040766 4.593223 7.049748 6.510452 4.583004 7.726157 7.297461 8.237795 2.770282 1.106613 2.765785 6.873039 7.325805 8.450408 4.879301 7.569350 4.195309 7.910691 8.747438 7.236991 6.762734 7.175332 8.371945 8.151527 8.425391 9.201924 3.785110 2.536960 3.142004 1.791416 1.793523 0.000000 4.379124 2.810662 4.978410 4.254428 5.320313 2.205410 6.566139 2.915991 7.969378 6.367236 5.369398 5.599344 5.176271 6.749013 3.507763 2.783645 1.105667 8.212393 8.484834 9.056777 2.491272 7.250359 5.613536 6.060564 6.466592 4.849727 4.338344 5.373835 6.104535 6.931513 7.159539 7.483144 3.804964 3.783757 4.380241 3.805146 2.574844 3.126079 0.000000 4.379159 2.810807 4.978505 4.254594 5.320167 2.205414 6.566322 2.916050 7.969629 6.367357 5.369606 5.176166 5.598759 6.749020 2.783441 3.507752 1.105667 8.485143 8.212785 9.056904 2.491268 7.250455 5.613766 5.373681 6.104480 4.338291 4.848802 6.060319 6.465710 7.159447 6.931826 7.483041 2.574789 3.125510 3.805079 4.380234 3.804947 3.783779 1.792030 0.000000 5.548805 3.493167 5.891789 4.847576 6.663900 2.190401 7.096943 4.066021 8.372557 7.175415 5.707681 6.780445 6.780414 8.043275 2.759091 2.758877 1.105682 8.591166 8.590973 9.633163 3.822207 8.161348 5.655478 7.014768 7.725167 6.000247 6.000025 7.015089 7.724944 8.267973 8.268070 8.852817 3.113662 2.533600 3.779897 3.779818 3.113099 2.533562 1.788858 1.788855 0.000000 5.852242 5.837315 4.594550 4.502473 6.829462 6.629926 2.787891 6.489383 2.208131 3.628490 3.506829 8.123937 7.408366 6.502534 6.996947 6.150187 8.047010 1.105174 3.511464 2.779256 7.525634 3.950754 3.662017 8.051842 8.908175 8.601115 7.907175 6.758710 8.262476 5.733287 6.379924 7.461893 7.599527 7.739897 6.215451 5.208495 6.211418 6.985336 8.125734 8.595091 8.704203 0.000000 7.069465 6.862047 5.707615 5.466306 8.109130 7.511253 3.485222 7.664530 2.203708 4.607448 4.203812 9.246802 8.891973 7.722178 7.524964 7.082720 9.023888 1.106756 2.768605 2.769291 8.739240 4.897678 4.056067 8.989483 10.069759 9.736012 9.389006 8.349932 9.745855 7.067803 7.381781 8.693027 8.089376 8.190245 6.571416 6.042189 7.369888 7.786537 9.283199 9.525340 9.589715 1.794146 0.000000 6.064713 5.404056 4.755799 4.150424 7.307350 5.870362 2.777061 6.371604 2.218143 4.051042 2.873512 8.418784 8.014109 7.256936 5.928797 5.336625 7.385264 1.105645 2.805795 3.507555 7.412337 4.705702 2.502555 8.240218 9.341511 8.734507 8.332773 7.512932 8.979470 6.686447 7.028234 8.311417 6.610390 6.536276 5.017753 4.276093 5.675385 6.005269 7.666247 7.967035 7.885248 1.787209 1.787701 0.000000 6.065231 5.404169 4.756205 4.150527 7.307904 5.870123 2.777149 6.371975 2.218141 4.051467 2.873292 8.013826 8.419856 7.257714 5.336921 5.927441 7.385233 2.805771 1.105641 3.507549 7.412752 4.706257 2.501760 7.511946 8.979088 8.332660 8.735187 8.242046 9.342607 7.029524 6.686892 8.312152 5.676186 6.005479 4.276373 5.015968 6.609093 6.534521 7.966681 7.666810 7.885082 3.829039 3.137474 2.620029 0.000000 5.853014 5.837358 4.595136 4.502509 6.830334 6.629443 2.787963 6.489858 2.208138 3.629194 3.506425 7.408095 8.125344 6.503887 6.149530 6.995757 8.046827 3.511477 1.105177 2.779291 7.526178 3.951794 3.661023 6.757685 8.262056 7.906950 8.602043 8.054079 8.909619 6.382042 5.734256 7.463168 6.210995 6.984510 5.207668 6.213861 7.598767 7.738221 8.594835 8.126027 8.703819 4.376852 3.784832 3.829049 1.787199 0.000000 7.069844 6.862106 5.707897 5.466355 8.109551 7.511058 3.485265 7.664788 2.203709 4.607763 4.203655 8.891425 9.247914 7.722818 7.082888 7.523969 9.023844 2.768644 1.106757 2.769259 8.739537 4.898138 4.055606 8.348621 9.745163 9.388641 9.736746 8.991408 10.070952 7.383102 7.067937 8.693635 7.370310 7.786713 6.042374 6.570114 8.088491 8.188881 9.525016 9.283634 9.589571 3.784840 2.537449 3.137572 1.787691 1.794137 0.000000 5.532901 6.405977 4.353836 4.963791 6.078503 7.584989 2.808889 6.652890 2.205310 2.922482 4.254921 6.923911 7.246509 5.236056 7.594194 7.888609 8.907385 3.507186 2.784425 1.105768 7.682846 2.505251 4.865128 6.433425 7.548051 7.697281 7.997193 7.019040 7.844619 4.868771 4.526026 6.039983 7.671062 8.571632 6.818143 7.155023 8.167140 8.832817 9.173806 8.997174 9.755880 3.805869 3.787362 4.381979 3.808903 2.577471 3.130145 0.000000 5.532678 6.406032 4.353686 4.963847 6.078229 7.585215 2.808921 6.652794 2.205311 2.922238 4.255100 7.245249 6.924926 5.235507 7.888774 7.594768 8.907516 2.784364 3.507175 1.105767 7.682723 2.504727 4.865449 7.016843 7.843237 7.996300 7.698115 6.435367 7.549240 4.526457 4.867037 6.039478 8.166747 8.833257 7.155409 6.818645 7.672026 8.572134 8.997178 9.173933 9.756073 2.577356 3.130088 3.808844 4.381974 3.805933 3.787300 1.791659 0.000000 6.805611 7.340118 5.512398 5.841298 7.491356 8.350362 3.494556 7.796295 2.191627 4.075702 4.831264 8.492335 8.493410 6.700692 8.345813 8.345753 9.783946 2.759014 2.758945 1.105805 8.868054 3.838043 5.149213 8.085760 9.150971 9.209705 9.210506 8.087735 9.152208 6.137660 6.136721 7.520778 8.614042 9.213144 7.451263 7.451059 8.614278 9.212894 10.039302 10.039471 10.536399 3.115125 2.537929 3.780756 3.780686 3.115080 2.537828 1.788933 1.788920 0.000000 0.3630330 0.2561732 0.1670940 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= 255 255 255 255 255 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 16290 NPrTT= 80710 LenC2= 14617 LenP2D= 45696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.47D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 255 255 255 255 255 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -778.393796578416 -778.603852831585 -0.210056253170 -778.930615502133 -0.326762670548 -778.926187954803 0.004427547330 -778.940770248686 -0.014582293883 -778.945744297286 -0.004974048600 -778.946085736141 -0.000341438855 -778.946104845985 -0.000019109844 -778.946111696027 -0.000006850042 -778.946527987443 -0.000416291416 -778.946528164685 -0.000000177242 -778.946528468631 -0.000000303946 -778.946528845149 -0.000000376518 -778.946528871693 -0.000000026545 -778.946528878594 -0.000000006901 -778.946528879126 -0.000000000531 -778.946528879179 -0.000000000053 -778.946528879199 -0.000000000020 -778.946528879 18 7.762824502290e+02 -5.050884713387e+03 1.873677937776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754165. IVT= 225090 IEndB= 225090 NGot= 2818572288 MDV= 2242707784 LenX= 2242707784 LenY= 2242639743 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59903727e-01 -3.36416836e-02 -2.53301140e-04 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031038905 -0.017843623 -0.000617314 0.014374408 0.012633977 -0.000639816 0.001212976 -0.002432890 -0.000040765 -0.008241565 -0.004633820 0.000083006 -0.002448473 -0.019467485 -0.000310218 0.014062717 0.016436025 -0.000300550 -0.031536087 0.012048268 0.000641349 0.031985126 -0.005301197 -0.000037075 -0.017196665 -0.006704781 0.000260146 -0.005962133 -0.014240876 -0.000017378 -0.023595506 0.017731004 0.000006546 0.002611638 0.000262326 0.005282530 0.002362298 0.001544049 -0.004810067 0.004940088 -0.008564897 0.000407765 -0.000407461 0.002704266 0.005353529 -0.001082752 0.001432802 -0.004814951 0.000876435 0.003543805 0.000444419 -0.002794313 0.001134098 -0.004622832 -0.001545425 0.001263884 0.004028649 -0.005494520 0.000514469 -0.000481666 0.008945548 0.001101154 -0.000016582 -0.004262688 -0.006803561 0.000034952 -0.006308901 0.009840792 -0.000001359 -0.003399577 0.001428013 0.004581365 0.001433930 -0.006447350 -0.001558600 0.004214817 0.004651682 -0.000115572 0.004351868 0.004609251 -0.000001784 -0.003392559 0.001312567 -0.004591788 0.001350317 -0.006392322 0.001738033 -0.004019427 0.003297011 -0.003463495 -0.004134048 0.003255953 0.003482528 0.004358946 -0.005404822 -0.000010484 0.001583235 -0.003362523 0.004513105 0.003123906 0.006143323 -0.001153219 -0.006260100 -0.001756706 -0.000543286 -0.006331386 -0.001633904 0.000409465 0.001668131 -0.003267292 -0.004576963 0.003183600 0.006115086 0.001327378 0.001304693 -0.003886767 -0.004606491 0.001414919 -0.003931530 0.004606261 0.000224263 0.006442806 -0.000011287 0.002608017 -0.002971830 -0.004423277 -0.007073292 0.000206621 0.000860134 0.003252230 0.005716628 0.000371307 0.003208646 0.005906541 -0.000231388 0.002499377 -0.003018591 0.004558070 -0.006945781 0.000118113 -0.001034252 0.003322939 -0.002563696 0.004566197 0.003315195 -0.002669675 -0.004532399 -0.006396509 0.001905627 0.000008124 0.031985126 0.007286219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.970848355560 -778.970873022833 -0.000024667273 -778.970871540110 0.000001482723 -778.970873233945 -0.000001693835 -778.970873301709 -0.000000067764 -778.970873310500 -0.000000008791 -778.970873311004 -0.000000000504 -778.970873311036 -0.000000000032 -778.970873310984 0.000000000052 -778.970873311 9 7.746366573682e+02 -4.977118033462e+03 1.837762237741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754165. IVT= 225090 IEndB= 225090 NGot= 2818572288 MDV= 2242707784 LenX= 2242707784 LenY= 2242639743 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.920086 -9.916815 -9.916170 -9.912271 -9.905197 -9.904361 -9.891741 -9.886866 -9.885554 -9.884315 -9.883602 -9.883593 -9.881610 -9.879125 -9.878239 -9.878231 -9.877759 -9.876624 -9.876616 -9.875279 -0.799352 -0.755287 -0.743202 -0.726661 -0.700280 -0.638890 -0.617444 -0.614537 -0.611902 -0.610286 -0.609565 -0.607625 -0.597815 -0.577326 -0.523857 -0.520352 -0.482883 -0.465044 -0.450036 -0.438851 -0.417729 -0.398302 -0.393232 -0.388946 -0.388054 -0.383847 -0.381612 -0.379354 -0.370729 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0.439753 0.447266 0.449713 0.456819 0.463681 0.472425 0.487125 0.498413 0.505927 0.507647 0.513664 0.527603 0.530832 0.544428 0.547701 0.573028 0.594081 0.600683 0.606342 0.623676 0.636844 0.644988 0.667145 0.668512 0.678049 0.694163 0.696870 0.717653 0.783066 0.799323 0.827179 0.841208 0.847753 0.876878 0.891738 0.892914 0.918324 0.955568 0.958859 0.966941 0.971860 0.974396 0.977183 0.989923 1.006349 1.050144 1.055041 1.066626 1.074996 1.084029 1.086646 1.095574 1.097571 1.108040 1.118921 1.136009 1.140857 1.144441 1.150603 1.152499 1.155132 1.162175 1.167061 1.173185 1.179443 1.186202 1.196992 1.203994 1.225405 1.232528 1.259819 1.268842 1.271871 1.282446 1.286370 1.308994 1.321891 1.359093 1.383260 1.407344 1.453374 1.465544 1.491318 22.371151 22.535643 22.558629 22.584656 22.602581 22.607747 22.631416 22.636271 22.639375 22.644454 22.644911 22.649798 22.663462 22.710450 22.715164 22.727888 22.778920 22.795812 22.812217 22.859081 15.959530 15.954485 15.959969 15.959987 15.953919 15.954379 15.954702 15.953866 15.951313 15.953193 15.956171 15.956977 15.951212 15.956129 15.956043 15.956914 15.956274 15.956222 15.957016 15.956330 1.443974 1.400294 1.360181 1.365404 1.430595 1.570427 1.369647 1.338341 1.365313 1.361813 1.337300 1.336812 1.584571 1.531211 1.387444 1.386446 1.487162 1.146722 1.367900 1.326246 1.121469 1.085796 1.083582 0.963152 1.092896 0.967216 0.964943 1.008916 1.063581 1.149263 0.928524 0.976968 1.087260 1.239070 0.984446 1.220206 1.131194 1.188625 1.029448 1.046825 1.232669 1.054503 1.052971 1.193892 1.293310 1.199391 1.338746 1.232198 1.377104 1.404582 1.423876 1.483417 1.161770 1.213046 1.311039 1.374884 1.525843 1.474378 1.044379 1.008744 1.007856 1.566106 1.080169 1.083515 1.073503 1.127980 1.141375 1.055812 1.158771 1.090427 1.099216 1.123010 1.243698 1.211576 1.345288 1.186599 1.186897 1.344207 1.176034 0.932482 0.939429 0.963670 1.093289 1.220741 0.992319 0.843365 1.125151 0.894444 1.101016 1.023399 1.059876 1.083248 1.171941 1.241988 1.236556 1.384387 1.297815 1.550042 1.507318 1.494737 1.471386 1.640528 1.491573 1.508801 1.500381 1.359782 1.354149 1.467063 1.702507 1.180677 1.557561 1.183987 1.622967 1.026198 1.054075 1.596076 1.581025 1.610559 1.189289 1.564279 1.564936 1.594213 1.980862 1.754080 2.023880 1.665390 1.830816 1.212603 0.958136 0.977960 2.309323 1.704681 2.601949 2.112455 2.548273 2.574802 1.894712 2.268193 2.166472 2.007207 2.665301 1.656891 2.281004 2.012146 2.208063 1.866389 1.826892 2.134756 1.656516 2.103002 1.825610 2.633430 1.789779 1.896610 2.421396 1.908223 1.768255 2.372114 2.722964 2.761178 1.711232 1.735987 2.158838 2.965137 2.010479 2.552067 2.592206 2.694224 2.515794 2.428712 2.374351 2.757137 2.708052 2.845537 3.173515 3.180625 2.919219 3.182621 3.032993 3.043297 2.854332 2.905444 2.686241 2.816676 2.707799 2.711215 2.770280 2.619719 2.629469 2.676174 2.638501 2.812090 2.583585 2.579600 2.865949 2.590738 2.710845 2.585964 2.599694 2.727084 2.755797 2.716341 2.600433 2.642474 2.839788 2.812519 2.783979 2.558577 2.948959 2.573300 2.754371 2.587257 2.901678 2.900583 3.209074 3.240446 3.141222 3.190456 3.049067 3.142859 57.413165 57.410936 57.412810 57.399491 57.398684 57.399057 57.397983 57.398250 57.400285 57.397999 57.396923 57.399683 57.399357 57.399654 57.393947 57.392607 57.412671 57.393031 57.391863 57.394225 7.746366573682D+02 PT2584.100S 2017-07-17T18:24:54.000+02:00 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.471360 0.468078 -0.059686 0.019339 0.091265 0.132167 0.544651 -0.712187 0.064843 -0.568354 -0.592064 -0.724746 -0.723816 -0.754279 -0.734762 -0.733717 -0.753504 -0.728835 -0.727921 -0.759313 0.262981 0.282905 0.260136 0.229036 0.218131 0.222102 0.221837 0.228674 0.218108 0.224716 0.224715 0.216011 0.228362 0.213468 0.227822 0.227470 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1.27187 1.28245 1.28637 1.30899 1.32189 1.35909 1.38326 1.40734 1.45337 1.46554 1.49132 22.37115 22.53564 22.55863 22.58466 22.60258 22.60775 22.63142 22.63627 22.63937 22.64445 22.64491 22.64980 22.66346 22.71045 22.71516 22.72789 22.77892 22.79581 22.81222 22.85908 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 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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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.17453 0.81364 0.75985 0.49172 0.92261 0.90791 0.69200 -0.23654 -0.15588 0.21547 1.17445 0.81375 0.75571 0.43194 0.88812 0.92469 0.74171 -0.14267 -0.22129 0.20599 1.17429 0.81371 0.73964 0.49976 0.91190 0.89382 0.81842 -0.08181 0.01789 0.24674 1.17432 0.81369 0.74643 0.47123 0.91294 0.89991 0.79960 -0.08278 0.01046 0.23389 1.17436 0.81391 0.72362 0.54193 0.86498 0.85948 0.85031 0.01658 0.06574 -0.00116 1.17437 0.81393 0.72412 0.52621 0.86376 0.85446 0.85240 0.00249 0.06574 0.00093 1.17443 0.81386 0.75075 0.44114 0.90060 0.88025 0.78378 -0.20738 -0.26370 0.24585 1.17433 0.81388 0.73936 0.63398 0.93193 0.88355 0.80468 0.25201 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AuxInfo=1/0/N:18,19,20,12,13,14,15,16,17,10,11,8,7,3,4,1,2,9,5,6/E:(1,2,3)(4,5,6,7,8,9)(10,11)(14,15)(16,17)(19,20)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:50C3C3C3C3CCC3C3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;;s1s2;s7;s3s7;s4s7;s5;s5;s5;s6;s6;s6;s9;s9;s9;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000142705 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H30)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:18,19,20,12,13,14,15,16,17,10,11,8,7,3,4,1,2,9,5,6/E:(1,2,3)(4,5,6,7,8,9)(10,11)(14,15)(16,17)(19,20)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:50C3C3C3C3CCC3C3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;;s1s2;s7;s3s7;s4s7;s5;s5;s5;s6;s6;s6;s9;s9;s9;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1540.inp" -scrdir="/scratch/" chk=000142705-Freq.chk nprocshared=8 mem=21GB #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 000142705 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000277 0.000052 0.003677 0.001066 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.321525e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.7482668934 260 600 260 75 75 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:18,19,20,12,13,14,15,16,17,10,11,8,7,3,4,1,2,9,5,6/E:(1,2,3)(4,5,6,7,8,9)(10,11)(14,15)(16,17)(19,20)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:50C3C3C3C3CCC3C3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;;s1s2;s7;s3s7;s4s7;s5;s5;s5;s6;s6;s6;s9;s9;s9;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379228 0.000000 1.390141 2.404420 0.000000 2.318724 1.499426 1.467653 0.000000 1.520131 3.814269 2.643445 3.816678 0.000000 3.870321 1.522887 3.877369 2.690476 5.237808 0.000000 3.708816 3.846295 2.318849 2.347043 4.825011 4.906912 0.000000 1.511858 1.381306 2.334362 2.297508 2.657922 2.616357 4.411229 0.000000 5.200824 5.288338 3.817469 3.799013 6.210796 6.195027 1.525275 5.932491 0.000000 2.730313 3.702029 1.479294 2.375307 3.588080 5.053631 1.387537 3.812851 2.627848 0.000000 3.519851 2.737804 2.307506 1.382002 4.928512 3.527638 1.506831 3.679378 2.667412 2.341983 0.000000 2.507937 4.385611 3.669946 4.647442 1.561222 5.643658 5.826098 3.154646 7.209002 4.657231 5.814698 0.000000 2.508099 4.385915 3.670587 4.648070 1.561181 5.644021 5.827010 3.154556 7.209931 4.658076 5.815510 2.542445 0.000000 2.542889 4.904142 3.024831 4.459316 1.548529 6.409556 4.689408 3.977827 5.838713 3.307329 5.254072 2.531184 2.531152 0.000000 4.719592 2.515301 4.499307 3.216662 6.113647 1.560182 5.084949 3.653149 6.192280 5.461208 3.672514 6.309172 6.802755 7.164864 0.000000 4.719990 2.515380 4.499559 3.216658 6.114301 1.560166 5.084879 3.653476 6.192023 5.461375 3.672276 6.803037 6.310686 7.165338 2.542509 0.000000 4.462499 2.537449 4.894490 3.982221 5.558221 1.549537 6.301133 2.968815 7.661168 6.238355 5.003693 5.710492 5.710426 6.943245 2.528835 2.528828 0.000000 6.013804 5.789279 4.664767 4.399392 7.099876 6.490238 2.519490 6.576023 1.559551 3.665475 3.182334 8.256124 7.856449 6.820957 6.609735 6.101533 7.984153 0.000000 6.014252 5.789330 4.665113 4.399436 7.100370 6.489983 2.519542 6.576315 1.559542 3.665880 3.182099 7.855961 8.257266 6.821704 6.101527 6.608719 7.984077 2.538128 0.000000 5.705638 6.348320 4.428234 4.858117 6.391554 7.442835 2.537119 6.730744 1.549516 2.977923 3.974043 7.407074 7.408165 5.647856 7.527427 7.527476 8.831895 2.528332 2.528322 0.000000 2.303912 2.204271 3.373082 3.362200 2.957640 2.981854 5.501189 1.091223 7.023238 4.849321 4.738950 3.112860 3.112279 4.457058 4.079635 4.080005 2.737537 7.646057 7.646389 7.794398 0.000000 3.251570 4.668936 2.298567 3.429849 3.672804 6.078741 2.209330 4.562183 2.996643 1.089659 3.400997 4.747857 4.748695 2.924163 6.505707 6.505949 7.185473 4.094713 4.095286 2.753697 5.521930 0.000000 4.508997 3.257347 3.375785 2.225619 5.962857 3.591445 2.302718 4.424908 2.973773 3.382069 1.094331 6.790483 6.791322 6.346275 3.472907 3.472415 5.138896 3.149107 3.148467 4.466876 5.418957 4.403425 0.000000 2.780706 4.501846 3.636162 4.584848 2.210372 5.754053 5.556219 3.489147 6.858693 4.454323 5.617127 1.105014 3.515762 2.784796 6.156237 7.003448 5.975725 8.051257 7.328617 7.033716 3.637989 4.527818 6.571056 0.000000 3.469883 5.450042 4.613587 5.690968 2.196771 6.697098 6.717913 4.172911 8.043785 5.465254 6.829386 1.106305 2.770230 2.758933 7.399587 7.824297 6.666294 9.103638 8.743166 8.082333 4.013865 5.380316 7.832946 1.793160 0.000000 2.766339 4.113663 4.043858 4.724510 2.221825 5.161953 6.281222 2.838718 7.736092 5.248569 6.005034 1.104571 2.807088 3.510336 5.861313 6.405255 4.970939 8.705371 8.314954 8.116670 2.460014 5.522514 6.887788 1.787489 1.789431 0.000000 2.766316 4.113747 4.044236 4.724884 2.221788 5.162116 6.281844 2.838413 7.736733 5.249130 6.005571 2.807256 1.104564 3.510308 6.404690 5.862741 4.970674 8.315278 8.706119 8.117479 2.459129 5.523085 6.888354 3.830503 3.138340 2.619583 0.000000 2.781167 4.502690 3.637466 4.586219 2.210350 5.755029 5.558021 3.489322 6.860495 4.455949 5.618819 3.515778 1.105017 2.784601 7.004067 6.158431 5.975985 7.329880 8.053220 7.035731 3.637445 4.529341 6.572816 4.381444 3.785578 3.830477 1.787477 0.000000 3.469999 5.450215 4.614173 5.691505 2.196750 6.697292 6.718846 4.172732 8.044796 5.466133 6.830150 2.770057 1.106303 2.759097 7.823690 7.401079 6.666050 8.743775 9.104834 8.083560 4.013213 5.381266 7.833732 3.785537 2.536845 3.137808 1.789414 1.793148 0.000000 2.816836 5.022400 2.974838 4.395523 2.202819 6.525516 4.327892 4.265238 5.372505 2.985099 5.027985 3.508389 2.784635 1.104989 7.367345 7.051786 7.188160 6.186806 6.544803 5.108587 4.861814 2.501610 6.107090 3.809428 3.776692 4.383362 3.810604 2.581068 3.117736 0.000000 2.816809 5.022311 2.974401 4.395176 2.202838 6.525393 4.327165 4.265355 5.371760 2.984303 5.027458 2.784603 3.508363 1.104989 7.051184 7.367397 7.188272 6.543376 6.187076 5.107588 4.862121 2.500609 6.106568 2.581217 3.117372 3.810682 4.383345 3.809319 3.776774 1.791426 0.000000 3.496039 5.875058 4.120359 5.538912 2.189556 7.353310 5.761754 4.825033 6.844812 4.374685 6.359728 2.761865 2.761768 1.105692 8.140371 8.141001 7.747149 7.827681 7.828382 6.511097 5.126142 3.870697 7.451765 3.121619 2.527107 3.780772 3.780785 3.121223 2.527213 1.789174 1.789161 0.000000 4.642263 2.786349 4.579816 3.530354 5.905240 2.208983 5.383707 3.618353 6.539153 5.590246 4.128586 5.838617 6.725254 6.978153 1.105190 3.515122 2.778279 7.179058 6.357591 7.762653 3.936877 6.561608 4.108628 5.574670 6.909013 5.349252 6.331615 7.090723 7.671249 7.339809 6.784181 7.894084 0.000000 5.759858 3.479136 5.568446 4.241022 7.136648 2.200631 6.040979 4.592884 7.050171 6.510404 4.583363 7.295916 7.725929 8.237351 1.106609 2.770416 2.765613 7.327186 6.873003 8.450537 4.878850 7.569223 4.195947 7.173083 8.370426 6.761240 7.236466 7.911421 8.746859 8.425402 8.150930 9.201314 1.793536 0.000000 4.812011 2.767427 4.272880 2.914803 6.275873 2.216256 4.364913 4.034070 5.309619 4.968476 2.963117 6.606358 7.094615 7.126672 1.104146 2.810292 3.505840 5.715610 5.098309 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4.195309 7.910691 8.747439 7.236991 6.762734 7.175332 8.371945 8.151527 8.425391 9.201924 3.785110 2.536960 3.142004 1.791416 1.793523 0.000000 4.379124 2.810661 4.978409 4.254428 5.320313 2.205410 6.566138 2.915991 7.969378 6.367236 5.369398 5.599344 5.176270 6.749014 3.507763 2.783645 1.105666 8.212393 8.484834 9.056778 2.491272 7.250359 5.613537 6.060563 6.466592 4.849727 4.338344 5.373834 6.104534 6.931514 7.159539 7.483144 3.804965 3.783757 4.380241 3.805146 2.574843 3.126079 0.000000 4.379159 2.810806 4.978504 4.254594 5.320167 2.205414 6.566321 2.916050 7.969629 6.367356 5.369605 5.176166 5.598758 6.749020 2.783440 3.507752 1.105666 8.485142 8.212785 9.056905 2.491269 7.250455 5.613766 5.373680 6.104480 4.338291 4.848802 6.060318 6.465709 7.159447 6.931826 7.483040 2.574789 3.125511 3.805079 4.380234 3.804946 3.783779 1.792030 0.000000 5.548805 3.493167 5.891789 4.847576 6.663900 2.190401 7.096943 4.066021 8.372557 7.175415 5.707681 6.780445 6.780413 8.043275 2.759091 2.758877 1.105682 8.591166 8.590974 9.633164 3.822207 8.161349 5.655479 7.014767 7.725167 6.000248 6.000025 7.015088 7.724944 8.267973 8.268070 8.852817 3.113663 2.533601 3.779897 3.779819 3.113099 2.533563 1.788858 1.788855 0.000000 5.852242 5.837315 4.594550 4.502473 6.829462 6.629927 2.787891 6.489383 2.208131 3.628490 3.506829 8.123938 7.408366 6.502534 6.996947 6.150187 8.047011 1.105174 3.511464 2.779256 7.525634 3.950754 3.662016 8.051841 8.908175 8.601116 7.907175 6.758710 8.262477 5.733287 6.379924 7.461893 7.599527 7.739898 6.215451 5.208495 6.211418 6.985336 8.125734 8.595091 8.704203 0.000000 7.069465 6.862047 5.707615 5.466306 8.109130 7.511254 3.485222 7.664530 2.203709 4.607448 4.203812 9.246803 8.891972 7.722178 7.524965 7.082720 9.023889 1.106756 2.768605 2.769291 8.739240 4.897678 4.056067 8.989483 10.069760 9.736012 9.389006 8.349932 9.745855 7.067803 7.381781 8.693027 8.089376 8.190245 6.571417 6.042190 7.369888 7.786537 9.283200 9.525340 9.589716 1.794146 0.000000 6.064713 5.404056 4.755799 4.150423 7.307351 5.870362 2.777062 6.371603 2.218143 4.051042 2.873512 8.418785 8.014108 7.256936 5.928797 5.336625 7.385264 1.105646 2.805796 3.507556 7.412337 4.705702 2.502554 8.240218 9.341511 8.734507 8.332773 7.512932 8.979470 6.686447 7.028235 8.311417 6.610389 6.536275 5.017754 4.276092 5.675384 6.005269 7.666247 7.967035 7.885248 1.787209 1.787702 0.000000 6.065231 5.404170 4.756206 4.150527 7.307905 5.870123 2.777150 6.371975 2.218142 4.051467 2.873291 8.013827 8.419856 7.257714 5.336921 5.927440 7.385234 2.805771 1.105642 3.507550 7.412752 4.706257 2.501760 7.511946 8.979089 8.332660 8.735187 8.242045 9.342607 7.029524 6.686893 8.312152 5.676186 6.005479 4.276374 5.015968 6.609093 6.534520 7.966681 7.666810 7.885082 3.829040 3.137474 2.620030 0.000000 5.853014 5.837359 4.595137 4.502509 6.830335 6.629443 2.787963 6.489857 2.208138 3.629194 3.506424 7.408096 8.125343 6.503887 6.149530 6.995757 8.046827 3.511476 1.105176 2.779292 7.526178 3.951794 3.661023 6.757685 8.262057 7.906951 8.602043 8.054079 8.909619 6.382041 5.734257 7.463168 6.210995 6.984510 5.207669 6.213861 7.598767 7.738221 8.594835 8.126027 8.703819 4.376851 3.784832 3.829049 1.787199 0.000000 7.069844 6.862106 5.707898 5.466356 8.109551 7.511059 3.485265 7.664788 2.203709 4.607763 4.203656 8.891426 9.247914 7.722818 7.082889 7.523969 9.023845 2.768644 1.106758 2.769259 8.739538 4.898138 4.055606 8.348621 9.745163 9.388642 9.736746 8.991407 10.070952 7.383102 7.067938 8.693635 7.370310 7.786714 6.042375 6.570115 8.088491 8.188881 9.525017 9.283635 9.589572 3.784839 2.537449 3.137572 1.787692 1.794138 0.000000 5.532900 6.405977 4.353837 4.963791 6.078504 7.584988 2.808889 6.652889 2.205310 2.922482 4.254920 6.923911 7.246509 5.236055 7.594194 7.888608 8.907385 3.507185 2.784424 1.105768 7.682845 2.505251 4.865128 6.433424 7.548051 7.697281 7.997192 7.019040 7.844619 4.868770 4.526026 6.039983 7.671061 8.571632 6.818143 7.155023 8.167140 8.832816 9.173805 8.997174 9.755879 3.805869 3.787362 4.381979 3.808904 2.577470 3.130145 0.000000 5.532678 6.406033 4.353686 4.963847 6.078230 7.585215 2.808921 6.652793 2.205310 2.922238 4.255100 7.245249 6.924926 5.235507 7.888774 7.594768 8.907516 2.784364 3.507174 1.105766 7.682723 2.504727 4.865448 7.016842 7.843238 7.996301 7.698115 6.435367 7.549241 4.526457 4.867037 6.039478 8.166746 8.833257 7.155410 6.818645 7.672026 8.572133 8.997178 9.173933 9.756073 2.577356 3.130088 3.808844 4.381974 3.805932 3.787299 1.791659 0.000000 6.805611 7.340118 5.512398 5.841298 7.491357 8.350363 3.494556 7.796295 2.191627 4.075702 4.831264 8.492335 8.493410 6.700692 8.345813 8.345753 9.783946 2.759014 2.758945 1.105804 8.868054 3.838043 5.149213 8.085760 9.150972 9.209705 9.210506 8.087735 9.152208 6.137660 6.136722 7.520778 8.614042 9.213143 7.451264 7.451059 8.614278 9.212894 10.039302 10.039471 10.536399 3.115125 2.537929 3.780757 3.780686 3.115079 2.537828 1.788933 1.788920 0.000000 C20H30 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 0 240.21399999999988 AuxInfo=1/0/N:18,19,20,12,13,14,15,16,17,10,11,8,7,3,4,1,2,9,5,6/E:(1,2,3)(4,5,6,7,8,9)(10,11)(14,15)(16,17)(19,20)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:50C3C3C3C3CCC3C3CC3C3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;;s1s2;s7;s3s7;s4s7;s5;s5;s5;s6;s6;s6;s9;s9;s9;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3630330 0.2561732 0.1670940 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= 16290 NPrTT= 80710 LenC2= 14617 LenP2D= 45696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.47D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 255 255 255 255 255 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -778.457307712154 -778.652940316164 -0.195632604010 -778.946701849635 -0.293761533470 -778.931461533837 0.015240315797 -778.962330243567 -0.030868709729 -778.970017344734 -0.007687101167 -778.970525376215 -0.000508031481 -778.970550217238 -0.000024841023 -778.970566434523 -0.000016217286 -778.970877394881 -0.000310960358 -778.970877815332 -0.000000420451 -778.970877710159 0.000000105173 -778.970877928525 -0.000000218366 -778.970878025096 -0.000000096571 -778.970878030735 -0.000000005639 -778.970878031262 -0.000000000528 -778.970878031293 -0.000000000031 -778.970878031294 0.000000000000 -778.970878031 18 7.746366212199e+02 -4.977117919757e+03 1.837762153612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754605. IVT= 225530 IEndB= 225530 NGot= 2818572288 MDV= 2242707344 LenX= 2242707344 LenY= 2242639303 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 2818571524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584543475. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 8.01D+02 1.99D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 3.83D+02 4.15D+00. 150 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 7.99D-01 8.13D-02. 150 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.19D-04 1.57D-03. 67 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 3.15D-08 1.64D-05. 7 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.71D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.39D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 676 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.926 -16.166 236.483 0.002 0.000 156.035 568.093 -86.172 415.806 0.020 -0.006 255.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4126.899S 2017-07-17T18:33:44.000+02:00 -9.92009 -9.91682 -9.91617 -9.91227 -9.90520 -9.90436 -9.89175 -9.88687 -9.88556 -9.88432 -9.88360 -9.88359 -9.88161 -9.87913 -9.87824 -9.87823 -9.87776 -9.87662 -9.87662 -9.87528 -0.79935 -0.75529 -0.74320 -0.72666 -0.70028 -0.63889 -0.61744 -0.61454 -0.61190 -0.61029 -0.60956 -0.60763 -0.59782 -0.57733 -0.52386 -0.52035 -0.48288 -0.46504 -0.45004 -0.43885 -0.41773 -0.39830 -0.39323 -0.38895 -0.38805 -0.38385 -0.38161 -0.37935 -0.37073 -0.35041 -0.35000 -0.34107 -0.34028 -0.33770 -0.33713 -0.33111 -0.32816 -0.32200 -0.31837 -0.31575 -0.31444 -0.31241 -0.31103 -0.29070 -0.28753 -0.28681 -0.28463 -0.28069 -0.27598 -0.27404 -0.27009 -0.26254 -0.24090 -0.20050 -0.15065 -0.10795 0.01612 0.05628 0.07518 0.07631 0.08100 0.08479 0.10037 0.10841 0.11520 0.11932 0.11985 0.12035 0.12429 0.12543 0.12878 0.13478 0.13933 0.14580 0.15097 0.15482 0.15719 0.16220 0.16495 0.16622 0.16665 0.17142 0.17204 0.17447 0.17616 0.17700 0.17754 0.18123 0.18703 0.18803 0.19092 0.19643 0.20946 0.21308 0.21678 0.21886 0.22133 0.22964 0.23569 0.23801 0.23992 0.24532 0.24548 0.25607 0.25928 0.27704 0.28016 0.28159 0.28321 0.28745 0.29622 0.29626 0.29819 0.29935 0.30711 0.30903 0.31481 0.31992 0.32886 0.33461 0.33717 0.35863 0.36219 0.36380 0.37142 0.37288 0.37616 0.38658 0.39132 0.39328 0.39756 0.39863 0.40591 0.40962 0.41726 0.42616 0.43255 0.43975 0.44726 0.44971 0.45682 0.46368 0.47242 0.48712 0.49841 0.50591 0.50764 0.51366 0.52760 0.53082 0.54442 0.54770 0.57303 0.59408 0.60068 0.60634 0.62367 0.63684 0.64499 0.66714 0.66851 0.67805 0.69416 0.69687 0.71765 0.78306 0.79932 0.82718 0.84121 0.84776 0.87688 0.89174 0.89291 0.91832 0.95557 0.95886 0.96694 0.97186 0.97440 0.97718 0.98992 1.00635 1.05014 1.05504 1.06663 1.07500 1.08403 1.08665 1.09557 1.09757 1.10804 1.11892 1.13601 1.14086 1.14444 1.15060 1.15250 1.15513 1.16217 1.16706 1.17318 1.17944 1.18620 1.19699 1.20399 1.22540 1.23252 1.25982 1.26884 1.27187 1.28244 1.28637 1.30900 1.32189 1.35909 1.38326 1.40734 1.45338 1.46554 1.49131 22.37115 22.53564 22.55863 22.58465 22.60258 22.60775 22.63142 22.63627 22.63937 22.64445 22.64491 22.64980 22.66346 22.71045 22.71516 22.72789 22.77892 22.79581 22.81221 22.85908 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.414659 0.427636 -0.034418 0.020304 0.090270 0.121632 0.480347 -0.673741 0.074934 -0.556768 -0.560341 -0.705216 -0.705259 -0.723503 -0.714248 -0.714282 -0.731716 -0.707014 -0.707041 -0.733261 0.255748 0.262853 0.246173 0.225941 0.211896 0.222627 0.222626 0.225931 0.211901 0.219814 0.219824 0.208835 0.223174 0.207477 0.228078 0.228087 0.223174 0.207480 0.216124 0.216115 0.215180 0.223788 0.209100 0.212914 0.212899 0.223792 0.209105 0.215654 0.215645 0.215073 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 C C C C C C C C C C C C C C C C C C C C 0.414659 0.427636 -0.034418 0.020304 0.090270 0.121632 0.480347 -0.417992 0.074934 -0.293915 -0.314168 -0.044751 -0.044801 -0.075031 -0.055519 -0.055542 -0.084298 -0.061212 -0.061245 -0.086889 0.00000 -1.91618115e-01 5.26515366e-02 1.73864284e-04 2.83925564e+02 -1.61655768e+01 2.36483500e+02 2.09053712e-03 -4.05139900e-04 1.56034969e+02 -5.0527 -3.0357 -0.0006 -0.0004 0.0003 5.8758 30.1232 38.4692 43.3033 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0646 38.3610 43.0937 63.8561 93.2172 104.0290 116.3526 126.6921 182.0721 193.1729 196.3967 200.8750 208.8236 230.8371 232.6799 243.1208 250.0809 255.5891 264.6584 271.7628 273.7548 276.7697 291.5940 304.2770 319.6737 332.3072 339.7234 355.6768 360.6030 387.0955 388.9981 418.8661 422.5519 466.3029 525.1155 545.3685 564.2301 569.6918 633.8394 634.3075 687.7751 731.9720 745.8745 769.3191 801.6366 820.5116 824.5407 836.3006 873.3919 880.5824 902.2970 915.1666 917.5445 919.5901 927.8858 928.5473 930.4332 937.8538 941.5609 944.0182 1004.4569 1011.8976 1012.5597 1018.1556 1019.7412 1019.9131 1033.1272 1081.3843 1085.7531 1112.1964 1190.2425 1193.4547 1198.3675 1201.5331 1201.7638 1208.2510 1217.5802 1239.4800 1248.5002 1280.0683 1302.7402 1308.6772 1358.9061 1367.7318 1369.1056 1369.9803 1370.1097 1372.4666 1372.7851 1396.8303 1396.9981 1397.9388 1453.4165 1454.6266 1455.3379 1464.1103 1465.8077 1466.4415 1467.2111 1467.7112 1468.3200 1473.5288 1475.1294 1477.2204 1478.8854 1479.4770 1479.8598 1491.6360 1493.3054 1496.5434 1523.5620 1546.6657 1586.2258 1613.9174 2968.0853 2969.3327 2972.3424 2972.6191 2973.2850 2974.0594 2974.8357 2978.0215 2979.2842 3062.1413 3065.0504 3066.5200 3068.6160 3068.9746 3069.3515 3069.5286 3071.6736 3072.8088 3075.9349 3076.6354 3076.6696 3077.2283 3078.0783 3082.3249 3082.9710 3083.1430 3086.6256 3155.2266 3185.2716 3203.8443 2.7639 2.7510 2.8500 3.3859 3.4749 3.2528 3.2624 3.1384 1.2713 1.4879 2.6420 1.0532 1.3412 1.1294 2.8301 1.3896 2.2159 1.1676 1.6413 2.0842 1.0404 1.1625 1.0382 2.8057 2.6016 2.5570 2.5635 2.5624 2.2961 2.6079 2.5673 2.6950 3.1052 3.0848 2.5598 3.0123 3.2476 4.5541 3.7466 2.7309 3.0526 4.9835 4.8329 4.3320 2.9483 2.8989 1.5814 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