Gaussian 09 GINC-KIMIK2131 CBGUSER 000024773 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.20149999999984 0 1 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,14,15,16,17,22,21,20,19,12,18,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,18.3,19.3/rA:54OOOCCCCCCCCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s1s16s17;s1;s2s19;s2;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29693.inp" -scrdir="/scratch/" chk=000024773.chk nprocshared=8 mem=31GB #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 000024773 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 21 21 21 22 22 18 19 20 21 22 54 5 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 15 39 40 41 16 42 17 43 18 44 18 45 20 46 47 48 49 22 50 51 52 53 1.361 1.4268 1.4224 1.4208 1.4225 0.9724 1.5303 1.5321 1.0969 1.0972 1.5314 1.0966 1.0967 1.5325 1.097 1.0969 1.5304 1.0967 1.0966 1.5336 1.0974 1.0974 1.5301 1.0971 1.0972 1.508 1.0979 1.0979 1.5211 1.0964 1.0965 1.3949 1.3949 1.0945 1.0944 1.0946 1.3949 1.0868 1.3949 1.0867 1.3947 1.086 1.395 1.0865 1.5166 1.0978 1.0953 1.0956 1.0962 1.5165 1.0963 1.0955 1.0944 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 20 22 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 14 11 11 11 39 39 40 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 1 1 1 20 20 46 2 2 2 19 19 48 2 2 2 22 22 50 3 3 3 21 21 52 1 2 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 21 54 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 15 15 39 40 41 40 41 41 16 42 42 17 43 43 18 44 44 18 45 45 16 17 17 20 46 47 46 47 47 19 48 49 48 49 49 22 50 51 50 51 51 21 52 53 52 53 53 117.0726 111.491 107.0276 113.3482 109.4064 109.0979 109.0777 108.9315 106.7678 111.2223 109.5442 109.4133 109.7479 109.6278 107.1969 113.292 109.1451 109.0868 108.9705 109.323 106.8195 111.1993 109.7566 109.6176 109.4125 109.5648 107.203 112.895 109.1441 109.2379 109.4486 109.4569 106.4526 113.3398 109.4117 109.0987 108.9639 109.0699 106.7451 113.7792 109.5741 109.5649 109.0716 109.1155 105.3955 113.5277 109.3235 109.3194 108.9608 108.6579 106.8336 119.9731 120.0289 119.998 110.8525 110.3462 110.8875 108.1907 108.2991 108.1684 119.9998 120.6446 119.3552 120.0038 120.6683 119.3278 120.0013 117.6396 122.3387 119.9904 119.6861 120.3235 120.0143 119.9789 120.0068 109.0469 110.9262 109.4891 107.4229 109.9918 109.9349 109.0419 110.0623 108.7967 110.0155 109.5992 109.3049 109.0447 108.9279 109.9301 109.7152 109.8356 109.3705 109.044 107.8023 108.8798 110.6544 110.8124 109.5769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 21 21 21 20 20 20 54 54 54 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 35 35 36 36 9 9 9 37 37 37 38 38 38 10 10 15 15 10 10 14 14 12 12 42 42 12 12 43 43 14 14 44 44 15 15 45 45 1 1 1 46 46 46 47 47 47 2 2 2 50 50 50 51 51 51 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 18 18 19 19 19 20 20 20 21 21 21 22 22 22 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 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 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 16 17 20 46 47 19 48 49 22 50 51 21 52 53 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 15 14 15 14 15 39 40 41 39 40 41 39 40 41 16 42 16 42 17 43 17 43 18 44 18 44 18 45 18 45 1 17 1 17 1 16 1 16 2 48 49 2 48 49 2 48 49 3 52 53 3 52 53 3 52 53 -29.9681 150.0012 -150.9601 -32.8511 88.6519 -179.9995 59.2349 -60.5062 179.9997 60.2866 -59.5357 179.9459 59.7631 -59.0364 -179.0537 59.448 -57.7939 58.9737 -62.5246 -179.7665 -57.492 -178.9903 63.7678 176.9384 55.3306 -61.0444 -60.9058 177.4863 61.1114 55.2835 -66.3243 177.3007 178.4397 57.2352 -60.2577 -60.181 178.6145 61.1216 57.3055 -63.899 178.6081 179.5634 57.6121 -58.4075 -58.7309 179.3178 63.2981 57.6782 -64.2731 179.7072 178.7535 56.9291 -59.5127 -59.8407 178.3348 61.8931 57.42 -64.4044 179.1538 -179.4677 -57.0808 58.0951 -57.6879 64.699 179.8749 58.6264 -178.9866 -63.8107 177.0465 -61.069 55.5545 -60.8792 61.0053 177.6288 55.2966 177.1811 -66.1954 89.9994 -89.9943 -32.6639 147.3424 -147.3164 32.6899 60.0785 179.9161 -60.2515 -62.0076 57.83 177.6624 -178.0605 -58.2229 61.6095 179.9959 0.2471 -0.0104 -179.7592 179.9998 0.1348 0.0061 -179.859 0.0088 -178.3853 179.7608 1.3667 -0.0002 -179.9278 179.8667 -0.0609 179.9664 -0.0029 -1.7174 178.3133 -179.9707 -0.0014 -0.0436 179.9257 59.1199 179.9142 -59.8743 -61.1693 59.6249 179.8364 179.1984 -60.0074 60.2041 -60.8792 57.5305 179.2911 58.3453 176.755 -61.4844 178.5982 -62.9921 58.7685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 95824 LenC2= 13099 LenP2D= 39604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.38D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00174 0.00275 0.00298 0.00333 0.00347 0.00351 0.00358 0.00368 0.00381 0.00432 0.00491 0.00611 0.01074 0.01302 0.01545 0.01958 0.02129 0.02154 0.02158 0.02160 0.02161 0.02186 0.02211 0.02457 0.03436 0.03441 0.03458 0.03460 0.03467 0.03533 0.03560 0.04128 0.04717 0.04753 0.04795 0.04800 0.04805 0.04812 0.04866 0.05037 0.05427 0.05438 0.05536 0.05582 0.05608 0.05886 0.05956 0.06034 0.06154 0.06441 0.08327 0.08400 0.08435 0.08445 0.08460 0.08479 0.08482 0.09105 0.10887 0.11104 0.11136 0.12236 0.12264 0.12272 0.12287 0.12298 0.12306 0.12334 0.12393 0.12840 0.13065 0.13566 0.14172 0.14411 0.15343 0.15983 0.15996 0.16005 0.16013 0.16023 0.16141 0.18917 0.20015 0.20359 0.21587 0.21895 0.21907 0.21910 0.21916 0.21997 0.22031 0.22165 0.22293 0.22560 0.22871 0.23706 0.24061 0.24898 0.25128 0.25586 0.28568 0.29190 0.29246 0.29317 0.29348 0.29390 0.29406 0.29764 0.30486 0.30906 0.31762 0.33236 0.33857 0.33906 0.33948 0.33958 0.33969 0.33976 0.33993 0.34003 0.34008 0.34022 0.34026 0.34028 0.34051 0.34054 0.34065 0.34066 0.34078 0.34093 0.34219 0.34225 0.34270 0.34287 0.34296 0.34347 0.34664 0.34783 0.35170 0.35192 0.35239 0.35459 0.37653 0.38471 0.41857 0.42400 0.42519 0.43251 0.43946 0.46136 0.46716 0.46820 0.47996 0.52972 0.56012 RFO step: Lambda=-1.45199753D-08. 1 2 3 0.00164806 0.00000199 0.00000000 0.00000082 0.00000001 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 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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2.67389 2.07351 2.65819 2.07324 2.67577 2.06784 2.67708 2.06838 2.87344 2.09501 2.09800 2.10196 2.09894 2.89289 2.09922 2.10032 2.09876 2.08460 2.05232 1.99572 1.85472 1.98067 1.90786 1.90578 1.90640 1.90569 1.85312 1.97637 1.90896 1.90657 1.90751 1.90656 1.85386 1.97303 1.90746 1.90855 1.90687 1.91041 1.85371 1.98063 1.90584 1.90634 1.90622 1.90719 1.85331 1.97423 1.91639 1.91205 1.90151 1.90241 1.85328 1.97778 1.90939 1.90808 1.90582 1.90511 1.85354 1.96629 1.89585 1.89332 1.92296 1.92046 1.86170 1.97273 1.90491 1.90433 1.91203 1.91207 1.85397 2.12122 2.10740 2.05380 1.93693 1.94733 1.93669 1.88143 1.87747 1.88118 2.12596 2.08159 2.07563 2.12111 2.08283 2.07924 2.08175 2.08441 2.11701 2.09006 2.12156 2.07157 2.17614 2.01335 2.09367 1.87131 1.92800 1.92078 1.91707 1.92140 1.90518 1.88018 1.92486 1.93129 1.91348 1.91518 1.89884 1.83096 1.91535 1.93432 1.92137 1.95157 1.90910 1.92757 1.93851 1.85680 1.90856 1.92979 1.90212 -0.03644 3.11194 -3.09202 -1.00348 1.10150 -2.90301 1.29241 -0.80943 2.83006 0.76644 -1.34396 0.82227 -1.29839 2.91716 3.13352 1.00160 -1.02069 1.00088 -1.13104 3.12986 -1.01946 3.13180 1.10951 3.10987 0.98213 -1.04025 -1.03987 3.11558 1.09320 0.97962 -1.14812 3.11268 3.12190 0.99100 -1.02877 -1.02855 3.12373 1.10396 0.99292 -1.13798 3.12544 3.13167 1.00353 -1.02537 -1.02345 3.13160 1.10270 0.99964 -1.12850 3.12578 3.13768 1.00665 -1.01635 -1.01482 3.13734 1.11434 1.00564 -1.12539 3.13480 3.10885 -1.03887 0.97835 -1.03788 1.09758 3.11480 0.97730 3.11277 -1.15320 3.13457 -1.01631 1.00262 -1.01560 1.11672 3.13564 1.00375 3.13607 -1.12820 1.64128 -1.45735 -0.47885 2.70571 -2.52680 0.65776 1.04219 3.14077 -1.04431 -1.08613 1.01245 3.11056 -3.11339 -1.01481 1.08330 -3.09509 0.04734 0.00481 -3.13595 3.09625 -0.04804 -0.00400 3.13490 -0.00093 -3.13948 3.13983 0.00128 -0.00068 3.13985 -3.13958 0.00095 -3.13841 -0.00390 0.00008 3.13459 3.13984 0.00469 -0.00072 -3.13587 1.30052 -2.88769 -0.80322 -0.79500 1.29997 -2.89874 -2.89339 -0.79842 1.28605 -1.05335 1.08495 -3.10377 1.00619 -3.13869 -1.04424 3.13209 -1.01279 1.08167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.008001 0.001648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.603156e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 21 21 21 22 22 18 19 20 21 22 54 5 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 15 39 40 41 16 42 17 43 18 44 18 45 20 46 47 48 49 22 50 51 52 53 1.408 1.4683 1.4631 1.4733 1.4633 0.9946 1.5454 1.5454 1.1102 1.1102 1.5455 1.1103 1.1103 1.5446 1.1105 1.1105 1.5453 1.1103 1.1104 1.5544 1.109 1.109 1.5459 1.1104 1.1104 1.5214 1.108 1.1086 1.5441 1.1093 1.1093 1.4149 1.4221 1.1066 1.1057 1.1066 1.415 1.0973 1.4066 1.0971 1.4159 1.0943 1.4167 1.0945 1.5206 1.1086 1.1102 1.1123 1.1107 1.5309 1.1108 1.1114 1.1106 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 20 22 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 14 11 11 11 39 39 40 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 1 1 1 20 20 46 2 2 2 19 19 48 2 2 2 22 22 50 3 3 3 21 21 52 1 2 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 21 54 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 15 15 39 40 41 40 41 41 16 42 42 17 43 43 18 44 44 18 45 45 16 17 17 20 46 47 46 47 47 19 48 49 48 49 49 22 50 51 50 51 51 21 52 53 52 53 53 117.5911 114.3584 106.2639 113.4833 109.3104 109.1948 109.2284 109.1891 106.1757 113.2391 109.3733 109.2397 109.2915 109.2384 106.2181 113.0469 109.2906 109.3516 109.2568 109.456 106.2091 113.481 109.1967 109.2247 109.2199 109.2732 106.1872 113.1144 109.7992 109.5526 108.9489 109.0024 106.1842 113.3193 109.3984 109.3258 109.1954 109.1546 106.2001 112.664 108.6247 108.4793 110.173 110.0346 106.6662 113.0288 109.1427 109.111 109.5517 109.5535 106.2244 121.5392 120.7442 117.673 110.977 111.5741 110.9645 107.7978 107.571 107.784 121.8097 119.2663 118.924 121.5309 119.3387 119.1302 119.2756 119.4281 121.2961 119.7519 121.5567 118.6914 124.6842 115.3568 119.958 107.2144 110.4639 110.0562 109.8413 110.0893 109.1592 107.7229 110.2904 110.6548 109.6343 109.7293 108.7974 104.9019 109.74 110.8256 110.0841 111.8224 109.388 110.44 111.0698 106.3881 109.3572 110.5648 108.9822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 18 21 21 21 20 20 20 54 54 54 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 35 35 36 36 9 9 9 37 37 37 38 38 38 10 10 15 15 10 10 14 14 12 12 42 42 12 12 43 43 14 14 44 44 15 15 45 45 1 1 1 46 46 46 47 47 47 2 2 2 50 50 50 51 51 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 18 18 19 19 19 20 20 20 21 21 21 22 22 22 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 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 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 16 17 20 46 47 19 48 49 22 50 51 21 52 53 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 15 14 15 14 15 39 40 41 39 40 41 39 40 41 16 42 16 42 17 43 17 43 18 44 18 44 18 45 18 45 1 17 1 17 1 16 1 16 2 48 49 2 48 49 2 48 49 3 52 53 3 52 53 3 52 -2.0788 178.305 -177.1669 -57.5046 63.1027 -166.2193 74.1604 -46.2714 162.047 43.8159 -77.1038 47.0873 -74.4232 167.1104 179.5159 57.3672 -58.5006 57.3267 -64.822 179.3102 -58.4301 179.4211 63.5534 178.1909 56.2773 -59.5961 -59.5744 178.512 62.6385 56.1338 -65.7798 178.3468 178.8807 56.7873 -58.9369 -58.9249 178.9817 63.2576 56.8965 -65.1969 179.0789 179.4106 57.4785 -58.7674 -58.6569 179.411 63.1651 57.256 -64.6761 179.0781 179.7592 57.6608 -58.2478 -58.1603 179.7413 63.8328 57.6036 -64.4948 179.5967 178.1408 -59.5088 56.0685 -59.4517 62.8987 178.476 56.0105 178.3609 -66.0618 179.602 -58.2258 57.4501 -58.1865 63.9857 179.6616 57.5135 179.6858 -64.6384 94.1657 -83.3776 -27.3093 155.1474 -144.6442 37.8125 59.7078 179.9472 -59.8393 -62.2352 58.0042 178.2177 -178.3885 -58.1491 62.0644 -177.3387 2.7033 0.2772 -179.6808 177.4078 -2.7458 -0.228 179.6184 -0.0565 -179.8854 179.9016 0.0727 -0.041 179.9035 -179.8877 0.0567 -179.8213 -0.2216 0.0043 179.604 179.9054 0.2697 -0.0406 -179.6763 74.4742 -165.4897 -46.0576 -45.586 74.45 -166.1178 -165.8165 -45.7805 73.6517 -60.3265 62.1926 -177.8051 57.6713 -179.8096 -59.8073 179.4844 -57.9965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,14,15,16,17,22,21,20,19,12,18,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,18.3,19.3/rA:54OOOCCCCCCCCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s1s16s17;s1;s2s19;s2;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4622656 0.0529304 0.0495062 -9.93868 -9.93812 -9.93657 -9.88812 -9.88698 -9.88604 -9.88589 -9.88325 -9.87879 -9.87671 -9.87647 -9.87511 -9.87497 -9.87494 -9.87451 -9.87439 -9.86966 -0.97777 -0.95275 -0.93350 -0.77401 -0.73187 -0.72037 -0.71043 -0.69221 -0.67253 -0.66875 -0.65519 -0.62963 -0.59516 -0.57276 -0.55168 -0.54707 -0.53641 -0.51841 -0.51110 -0.50463 -0.50373 -0.48309 -0.47206 -0.45435 -0.43177 -0.42643 -0.42234 -0.40929 -0.40767 -0.39876 -0.39072 -0.38465 -0.37939 -0.37836 -0.37746 -0.36496 -0.36259 -0.35586 -0.35139 -0.34560 -0.33926 -0.32854 -0.32367 -0.31950 -0.31180 -0.30321 -0.29923 -0.28809 -0.28356 -0.27882 -0.27442 -0.27315 -0.27247 -0.26879 -0.26845 -0.26723 -0.25788 -0.25051 -0.24094 -0.21542 -0.20837 -0.19613 -0.17543 -0.02254 -0.00652 0.04428 0.06966 0.08922 0.09050 0.09418 0.09555 0.09683 0.10321 0.10642 0.11406 0.11496 0.12090 0.12163 0.13195 0.13871 0.14055 0.14594 0.15099 0.15490 0.15974 0.16050 0.16453 0.16806 0.17104 0.17357 0.17828 0.18058 0.18288 0.18510 0.18647 0.18836 0.19120 0.19224 0.19305 0.19870 0.20721 0.20932 0.21132 0.21205 0.21525 0.21894 0.22069 0.22867 0.23465 0.23615 0.24472 0.24767 0.25077 0.25422 0.26224 0.26646 0.28065 0.28358 0.28935 0.29272 0.29945 0.30403 0.30789 0.31072 0.31350 0.31622 0.32353 0.32579 0.33031 0.33682 0.33919 0.34257 0.34566 0.35120 0.35429 0.36206 0.36613 0.36916 0.37917 0.38403 0.38682 0.39247 0.39825 0.40543 0.41273 0.41581 0.42368 0.42797 0.43526 0.44093 0.44730 0.45416 0.45761 0.46860 0.48043 0.48465 0.48932 0.49259 0.50704 0.51227 0.52703 0.53332 0.53476 0.54877 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0.04472 -0.01551 -0.03709 -0.03268 -0.02044 0.01371 0.09468 -0.02778 -0.04730 -0.01816 -0.04935 0.04800 0.05608 0.24510 -0.02586 -0.28102 -0.07572 -0.09545 0.02277 0.05919 -0.18999 -0.10152 -0.01219 -0.22593 0.24504 0.15521 -0.06400 0.01053 -0.02392 0.01171 -0.00884 0.18563 -0.00118 -0.00728 -0.04824 0.00094 0.02405 0.00110 0.00063 -0.02225 -0.00443 0.00363 0.01499 0.02133 0.00237 0.00024 -0.00019 0.00014 -0.00017 0.00032 -0.00348 0.00209 -0.04362 0.01132 0.00051 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.2475 2.0664 2.5322 3.4984 -117.1460 -124.0355 -128.8887 15.1173 16.0071 -6.3914 6.2108 -0.6788 -5.5319 15.1173 16.0071 -6.3914 348.6919 64.3626 -10.9171 116.4667 82.9154 99.9441 45.4222 -6.3256 -10.1951 -14.6006 -24450.5775 -2170.9256 -705.0811 727.7984 520.4180 511.2854 -135.9277 -3.1379 -19.4754 -4090.8738 -4236.6261 -487.5099 -77.9812 -81.6365 30.1431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,14,15,16,17,22,21,20,19,12,18,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,18.3,19.3/rA:54OOOCCCCCCCCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s1s16s17;s1;s2s19;s2;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5160948 0.0490087 0.0461301 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= 254 254 254 254 254 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 19306 NPrTT= 95824 LenC2= 12838 LenP2D= 38873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.37D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 251 251 251 251 251 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -967.024670272369 -967.179186999403 -0.154516727034 -967.516320612027 -0.337133612624 -967.532004395917 -0.015683783890 -967.539150848518 -0.007146452601 -967.539933036291 -0.000782187773 -967.539973854073 -0.000040817783 -967.539977832699 -0.000003978626 -967.540003545052 -0.000025712352 -967.540003704010 -0.000000158959 -967.540003732031 -0.000000028021 -967.540003827875 -0.000000095844 -967.540003831770 -0.000000003894 -967.540003831849 -0.000000000080 -967.540003831891 -0.000000000042 -967.540003832 15 9.640062834587e+02 -5.538759153397e+03 1.965365714825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769707. IVT= 264602 IEndB= 264602 NGot= 4160749568 MDV= 3341554282 LenX= 3341554282 LenY= 3341473185 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.90802268e-01 8.13001607e-01 9.96254890e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025428116 0.007480960 -0.022461232 -0.027574597 0.007035350 -0.000916905 -0.001656101 -0.018493602 -0.023709379 0.002159986 -0.005300830 -0.002855015 0.006111378 0.007021402 0.003742235 0.001515833 0.002755114 0.000892847 -0.006017017 -0.007404580 -0.003271439 -0.003659238 -0.000668684 0.000315217 -0.001216493 0.005231093 0.002279986 0.000866502 -0.003989079 -0.001864378 0.002226439 0.000022707 -0.000247142 -0.024501322 -0.005635654 -0.001248755 -0.002859901 0.000576842 0.000313413 0.002763939 -0.000459303 0.004070952 0.006597074 0.002444062 -0.003986967 -0.009158839 -0.008115889 0.014402941 0.005258711 0.006050769 -0.015837406 -0.010082145 -0.003989735 0.005483453 0.008471342 0.009046005 0.012569834 0.000319093 -0.013321646 -0.006568237 0.003923904 0.011370439 -0.009314972 -0.000956106 0.000097878 0.011961061 0.001307331 0.002301511 0.007754433 0.002215377 0.007179034 -0.003157251 -0.002971927 -0.006752560 0.003205261 -0.001849895 -0.001968529 -0.007572347 -0.002011550 -0.002569489 -0.007894249 -0.002068386 -0.007570715 0.003379469 0.003001074 0.006673255 -0.003148882 0.001742182 0.001984888 0.007709841 0.002603175 0.001723813 0.006936823 0.002699293 0.006013164 -0.003421464 -0.002340925 -0.007324690 0.002921441 -0.001384796 -0.001918008 -0.007858380 -0.003693253 -0.004535278 0.004846343 -0.003134636 0.000323732 -0.006816477 0.002328438 0.001747523 0.007802884 0.004135985 0.007049794 -0.002354935 -0.003961051 -0.006223942 0.002396576 -0.006004214 0.004721643 0.001627333 -0.002204005 -0.001121722 -0.007131006 -0.004611344 -0.003211483 0.003754668 -0.003657158 0.000945580 -0.005051876 0.005682086 -0.000286314 0.003891196 0.006027777 0.002669364 -0.001692267 -0.007084102 0.000711810 0.003535216 0.002975531 -0.006355077 0.008068761 0.004617335 -0.002365754 0.012849389 0.009640902 -0.007256240 -0.002960018 0.010926385 -0.001914129 -0.005262572 0.007679091 0.005103573 0.010257898 -0.004052215 0.004229316 0.013829343 0.011956810 0.006169893 0.008072703 -0.006469877 0.010072419 -0.012267964 0.027574597 0.007345946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -967.572929930897 -967.573378043897 -0.000448113000 -967.573372900313 0.000005143585 -967.573331149101 0.000041751212 -967.573331061352 0.000000087749 -967.573331429930 -0.000000368578 -967.573331441583 -0.000000011653 -967.573331445322 -0.000000003739 -967.573331445673 -0.000000000351 -967.573331445656 0.000000000017 -967.573331446 10 9.625088304078e+02 -5.478799746137e+03 1.935912654058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769707. IVT= 264602 IEndB= 264602 NGot= 4160749568 MDV= 3341554282 LenX= 3341554282 LenY= 3341473185 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788918 -18.773185 -18.741565 -9.961007 -9.959119 -9.958112 -9.948684 -9.939052 -9.903629 -9.903245 -9.901660 -9.900040 -9.898255 -9.891999 -9.886218 -9.884547 -9.884091 -9.882994 -9.882389 -9.881711 -9.881510 -9.876077 -0.967275 -0.943870 -0.907593 -0.773961 -0.728900 -0.720461 -0.709850 -0.690847 -0.674291 -0.668307 -0.655121 -0.630799 -0.596682 -0.577111 -0.553931 -0.551650 -0.540472 -0.522285 -0.511308 -0.506957 -0.504411 -0.485187 -0.462863 -0.444641 -0.431519 -0.425391 -0.421416 -0.413918 -0.404845 -0.401905 -0.391444 -0.387026 -0.381000 -0.376592 -0.370680 -0.368823 -0.362378 -0.357369 -0.354664 -0.349658 -0.338079 -0.331393 -0.330756 -0.322210 -0.316708 -0.308357 -0.301458 -0.292260 -0.289770 -0.282834 -0.281292 -0.278153 -0.275623 -0.273200 -0.270101 -0.267809 -0.267478 -0.264780 -0.251582 -0.222469 -0.218811 -0.204360 -0.184818 -0.034467 -0.020235 0.033873 0.057127 0.077547 0.081953 0.086602 0.089237 0.092971 0.093881 0.097152 0.101362 0.104877 0.107464 0.112148 0.122966 0.129892 0.131919 0.137904 0.140570 0.144773 0.148116 0.152361 0.154146 0.155716 0.160901 0.162391 0.163198 0.171206 0.172276 0.173139 0.176521 0.179390 0.180503 0.181409 0.183781 0.187718 0.195408 0.197408 0.199656 0.201088 0.202918 0.204824 0.212118 0.214917 0.218078 0.225086 0.237033 0.239226 0.242460 0.245037 0.250325 0.256704 0.271025 0.282147 0.282804 0.286588 0.291197 0.299280 0.302339 0.304156 0.307523 0.309706 0.310763 0.312238 0.321157 0.326152 0.326880 0.331521 0.333731 0.336571 0.340200 0.347304 0.350296 0.351479 0.359005 0.369685 0.375795 0.382717 0.384600 0.394939 0.396343 0.403528 0.406169 0.412193 0.421896 0.425577 0.430111 0.440128 0.440868 0.446851 0.457045 0.458917 0.472493 0.473671 0.489340 0.492291 0.505677 0.514178 0.524354 0.531550 0.543228 0.553475 0.560045 0.568438 0.584325 0.597890 0.630997 0.634281 0.653392 0.665326 0.694724 0.705899 0.728344 0.750629 0.762778 0.778404 0.793956 0.818804 0.843592 0.846977 0.854956 0.864880 0.866644 0.884419 0.896258 0.902990 0.919043 0.922184 0.940018 0.953901 0.957770 0.964972 0.971653 0.974616 0.981490 0.983809 0.994695 1.011338 1.024321 1.027799 1.034572 1.038332 1.042145 1.049644 1.058701 1.085526 1.086954 1.090461 1.095308 1.105454 1.119532 1.127457 1.137441 1.141359 1.156869 1.161789 1.169685 1.177739 1.181614 1.187129 1.192150 1.194761 1.226970 1.261443 1.293815 1.302082 1.323383 1.345092 1.377582 1.383074 1.443627 1.492516 1.554927 1.643463 1.732958 1.810652 22.326927 22.460917 22.494359 22.503803 22.537032 22.561932 22.571748 22.581002 22.594854 22.618235 22.622692 22.642487 22.661405 22.678227 22.687812 22.693703 22.697859 22.719569 22.790948 41.491063 41.515155 41.569803 29.116047 29.118239 29.119213 15.957953 15.956957 15.958288 15.958856 15.959326 15.955401 15.954603 15.954770 15.954916 15.954453 15.956984 15.958054 15.958090 15.958937 15.958159 15.958137 15.958374 15.958028 15.957736 2.491995 2.464757 2.586570 1.515445 1.371437 1.495407 1.435087 1.460459 1.602018 1.564470 1.612405 1.544428 1.528668 1.591477 1.500251 1.556020 1.493776 1.479908 1.242870 1.291576 1.225051 1.340928 1.317235 1.381512 1.144371 1.158757 1.054000 1.244558 1.019020 1.409418 1.297763 1.262014 1.062881 1.025696 1.240611 1.244982 1.280543 1.334570 1.174520 1.118752 1.414534 1.301372 1.162382 1.168507 1.254952 1.422357 1.298104 1.247528 1.342411 1.890565 1.323365 1.635974 1.435819 1.170447 1.043896 1.006198 1.598661 2.027880 1.575311 1.136679 2.172276 2.225117 1.692349 1.367592 1.624802 1.914924 1.951606 1.343107 1.333308 0.950116 1.110910 0.962800 1.421758 1.328980 1.565747 1.250267 1.437500 1.133007 1.171742 1.224415 1.097703 1.211549 1.422673 1.047495 1.340407 1.285044 1.120740 1.344324 1.305517 1.167401 1.329567 1.300972 1.292665 1.308836 1.350081 1.332262 1.413432 0.974011 1.172400 1.240826 1.275834 1.187578 1.211698 1.134584 1.631637 1.356788 1.549924 1.254590 1.227288 1.412194 1.342821 1.348552 1.350592 1.649514 1.338372 1.380670 1.421191 1.261640 1.386440 1.450413 1.422366 1.318754 1.292886 1.510438 1.694418 1.493600 1.284765 1.072488 1.400728 1.631435 1.609597 1.529836 2.025572 1.780475 1.569515 1.630922 1.637054 1.738112 1.684753 1.909950 1.518898 2.095996 1.704506 1.856996 1.929201 1.581304 2.250668 1.702243 1.862015 2.165952 2.181305 2.059441 2.213461 2.001009 1.637925 2.173622 2.003089 1.976874 2.040105 2.416435 2.690327 2.333535 1.563637 2.185446 2.162917 1.758838 1.433133 1.895674 2.043532 2.494026 3.270554 2.038352 2.476454 2.166195 1.660236 2.362401 2.531021 2.122447 2.459807 2.104862 2.624447 2.754685 3.000440 2.783641 2.783262 2.814049 2.868444 2.928633 2.877346 2.778406 2.822613 3.064129 2.880012 3.017580 2.838092 2.878696 2.965632 2.697063 2.797903 2.893558 3.071989 3.054026 3.047346 2.874180 2.659080 2.928456 2.710985 2.775259 2.917510 2.639059 2.588428 2.682263 2.885710 2.677508 2.636114 2.602499 2.837752 2.628220 2.589099 2.615168 2.618346 2.615037 2.577466 2.840030 2.710609 2.612713 2.607792 2.725113 2.759250 2.689615 2.865166 3.008175 2.761077 2.766226 2.793077 2.936382 2.843212 4.765012 5.070511 5.392245 57.407178 57.404338 57.416964 57.410882 57.412157 57.413434 57.380533 57.408646 57.412711 57.383210 57.405689 57.400309 57.391851 57.383685 57.373532 57.378322 57.374874 57.397370 57.383150 105.852910 105.847860 105.841508 9.625088304078D+02 PT13361.800S 2017-04-28T12:42:18.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13218 0.85950 0.93581 0.88814 1.06713 1.31573 1.09977 0.23952 0.45090 0.24826 1.13229 0.85943 0.94109 0.90158 1.12759 1.02315 1.29886 0.34580 0.18568 0.41275 1.13231 0.85952 0.94512 0.90471 1.31136 1.11717 1.03155 0.48861 0.37023 0.26603 1.17427 0.81419 0.72492 0.60390 0.87024 0.88807 0.91444 0.06157 0.14366 0.20396 1.17427 0.81419 0.72538 0.60209 0.87097 0.88744 0.91472 0.06419 0.13940 0.20423 1.17427 0.81419 0.72487 0.60384 0.86891 0.88911 0.91487 0.05362 0.14015 0.19660 1.17427 0.81420 0.72561 0.60137 0.87148 0.88731 0.91452 0.05702 0.14206 0.20011 1.17428 0.81417 0.72739 0.60146 0.86495 0.88474 0.91864 0.06432 0.13172 0.21339 1.17427 0.81421 0.72633 0.59606 0.87056 0.88849 0.91269 0.05745 0.13453 0.18746 1.17422 0.81413 0.72212 0.67805 0.87418 0.89334 0.92705 0.08327 0.16669 0.24466 1.17426 0.81425 0.72606 0.58805 0.86689 0.89258 0.91474 0.04514 0.15634 0.19225 1.17434 0.81393 0.75453 0.37359 0.90707 0.80339 0.90022 -0.14608 0.10862 -0.21990 1.17422 0.81433 0.72678 0.66917 0.88080 0.92150 0.92013 0.14222 0.22496 0.22684 1.17435 0.81396 0.74925 0.54805 0.92272 0.80155 0.91089 0.13015 0.24138 0.15441 1.17435 0.81401 0.75198 0.53159 0.92176 0.79689 0.91581 0.09378 0.22721 0.18330 1.17427 0.81406 0.74691 0.51919 0.93042 0.81729 0.91400 0.04681 0.24147 0.17634 1.17431 0.81406 0.74941 0.53401 0.92634 0.80927 0.91099 0.07863 0.22532 0.15460 1.17437 0.81399 0.77658 0.26384 0.77444 0.84577 0.95426 -0.01541 0.13165 -0.06285 1.17432 0.81411 0.74664 0.60583 0.92320 0.94960 0.75343 0.11187 0.15452 0.07239 1.17433 0.81411 0.74662 0.59240 0.92151 0.78593 0.91889 0.13207 0.03530 0.14600 1.17433 0.81417 0.75089 0.56497 0.81633 0.85258 0.95769 0.09828 0.03778 0.14711 1.17433 0.81422 0.74827 0.59173 0.94025 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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 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13233 0.85935 0.94392 0.90949 1.02177 1.28948 1.11920 0.23030 0.45340 0.30977 1.13238 0.85942 0.94148 0.91492 1.12140 0.97552 1.31676 0.36394 0.20869 0.46125 1.13236 0.85950 0.94697 0.90584 1.06415 1.20957 1.16213 0.30249 0.42980 0.43641 1.17431 0.81421 0.72348 0.61985 0.86144 0.87806 0.91161 0.06102 0.13624 0.20556 1.17431 0.81421 0.72372 0.61812 0.86115 0.87921 0.91037 0.06148 0.13818 0.20143 1.17431 0.81422 0.72349 0.61939 0.86118 0.87995 0.91084 0.05357 0.13530 0.19509 1.17431 0.81422 0.72391 0.61761 0.86227 0.87861 0.91018 0.05532 0.13986 0.19540 1.17433 0.81419 0.72584 0.61782 0.85647 0.87260 0.91665 0.06297 0.12439 0.22165 1.17432 0.81423 0.72490 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0.10433 0.05258 0.18384 1.17440 0.81425 0.74487 0.60271 0.82460 0.90301 0.86150 0.13343 0.11455 0.14006 0.51382 0.29118 0.51372 0.29180 0.51384 0.29399 0.51377 0.29451 0.51370 0.29475 0.51384 0.29307 0.51362 0.29672 0.51366 0.29656 0.51378 0.27711 0.51403 0.27557 0.51358 0.29885 0.51352 0.29897 0.51383 0.28097 0.51289 0.28328 0.51419 0.29092 0.51417 0.29083 0.51096 0.27961 0.51142 0.27356 0.51095 0.27938 0.51653 0.25369 0.51629 0.25032 0.51735 0.24176 0.51203 0.23992 0.50971 0.26467 0.51198 0.28995 0.51256 0.29898 0.50981 0.28118 0.51196 0.28166 0.51286 0.29661 0.51241 0.28573 0.51471 0.27924 0.47807 0.16259 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268992 -0.295759 -0.449219 -0.385789 -0.382176 -0.367339 -0.371689 -0.386915 -0.353803 -0.572806 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C01 [X(C19H32O3)] 0.5164067 -0.9738172 0.9774341 @ 0.000027577 -0.000003546 -0.000003512 0.000023337 0.000007428 -0.000001931 0.000012581 0.000003741 0.000009067 -0.000000245 0.000001654 0.000001406 -0.000002825 0.000001277 0.000000610 0.000003096 -0.000000711 -0.000004082 0.000003305 -0.000000940 0.000001357 -0.000005935 0.000007119 0.000005060 -0.000000659 0.000001800 0.000003540 0.000006096 -0.000007952 -0.000006990 -0.000001086 0.000000144 0.000002371 0.000002324 0.000007297 -0.000021247 0.000002778 0.000001986 0.000007107 0.000004741 0.000004112 0.000006509 -0.000008749 -0.000007766 -0.000000587 -0.000004368 -0.000007142 -0.000001037 0.000015408 0.000008530 0.000007712 -0.000035438 -0.000001856 -0.000012696 -0.000008910 0.000005299 -0.000001189 0.000000822 -0.000008270 -0.000004960 -0.000052405 0.000014808 0.000009456 0.000018895 -0.000025121 0.000004699 0.000001779 -0.000002793 -0.000000280 -0.000002357 0.000003555 0.000002271 -0.000001716 0.000002587 -0.000002944 0.000001763 0.000002474 -0.000001483 0.000001489 0.000004155 -0.000003260 -0.000002794 0.000001483 -0.000005230 -0.000001395 0.000003991 0.000005096 0.000000886 -0.000001826 0.000002626 0.000000628 -0.000004375 -0.000002817 -0.000000152 0.000002731 0.000000384 -0.000001475 0.000002624 -0.000000780 0.000001391 0.000002542 0.000000759 -0.000001675 -0.000002342 -0.000009868 -0.000000989 0.000009399 -0.000005063 0.000000066 -0.000001139 0.000006043 0.000000894 0.000002680 0.000008054 -0.000000248 0.000001475 0.000002245 0.000000914 0.000002012 0.000005799 0.000000535 0.000004394 0.000003922 -0.000000949 -0.000004862 -0.000007990 -0.000000803 0.000005217 -0.000001867 -0.000000522 -0.000005578 -0.000007077 -0.000002518 0.000003396 -0.000002236 0.000000532 -0.000007712 -0.000000769 0.000000589 -0.000003589 -0.000007847 -0.000000648 -0.000001811 -0.000005905 0.000000772 -0.000002576 -0.000001267 0.000007049 -0.000005579 -0.000000348 0.000007458 0.000005302 -0.000003217 -0.000000356 -0.000008328 0.000017810 0.000007867 -0.000001771 0.000013878 -0.000016355 -0.000007627 0.000000699 276.20149999999984 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,14,15,16,17,22,21,20,19,12,18,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,18.3,19.3/rA:54OOOCCCCCCCCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s1s16s17;s1;s2s19;s2;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000024773 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,14,15,16,17,22,21,20,19,12,18,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,18.3,19.3/rA:54OOOCCCCCCCCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s1s16s17;s1;s2s19;s2;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-359.inp" -scrdir="/scratch/" chk=000024773-Freq.chk nprocshared=8 mem=31GB #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 000024773 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000085 0.000025 0.050998 0.016916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.348786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1612.8049227612 284 656 284 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C19H32O3 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 0 276.20149999999984 AuxInfo=1/0/N:13,11,9,7,5,4,6,8,10,14,15,16,17,22,21,20,19,12,18,3,2,1/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,18.3,19.3/rA:54OOOCCCCCCCCC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s14;s15;s1s16s17;s1;s2s19;s2;s3s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5160948 0.0490087 0.0461301 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= 19306 NPrTT= 95824 LenC2= 12838 LenP2D= 38873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.37D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 251 251 251 251 251 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -967.107171387436 -967.245404436289 -0.138233048853 -967.546968868291 -0.301564432002 -967.560801057820 -0.013832189529 -967.571902638118 -0.011101580299 -967.573341759905 -0.001439121787 -967.573399528524 -0.000057768619 -967.573404712943 -0.000005184419 -967.573375355402 0.000029357541 -967.573375397411 -0.000000042010 -967.573375594968 -0.000000197557 -967.573375652003 -0.000000057035 -967.573375660614 -0.000000008610 -967.573375660870 -0.000000000256 -967.573375660912 -0.000000000043 -967.573375660903 0.000000000010 -967.573375661 16 9.625086926443e+02 -5.478799467794e+03 1.935912476728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770187. IVT= 265082 IEndB= 265082 NGot= 4160749568 MDV= 3341553802 LenX= 3341553802 LenY= 3341472705 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= 40470 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830520976. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 3.34D+02 1.12D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.17D+02 2.88D+00. 162 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 2.66D-01 3.36D-02. 160 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.03D-04 8.41D-04. 71 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 9.32D-09 1.22D-05. 3 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 6.58D-13 1.01D-07. 1 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 4.44D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 721 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.445 -11.214 179.599 10.350 11.953 183.288 409.889 -34.717 282.656 15.793 38.647 351.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2996.400S 2017-04-28T12:48:59.000+02:00 -18.78892 -18.77319 -18.74156 -9.96101 -9.95912 -9.95811 -9.94869 -9.93905 -9.90363 -9.90324 -9.90166 -9.90004 -9.89826 -9.89200 -9.88622 -9.88455 -9.88409 -9.88300 -9.88239 -9.88171 -9.88151 -9.87608 -0.96728 -0.94387 -0.90759 -0.77396 -0.72890 -0.72046 -0.70985 -0.69085 -0.67429 -0.66831 -0.65512 -0.63080 -0.59668 -0.57711 -0.55393 -0.55165 -0.54047 -0.52229 -0.51131 -0.50696 -0.50441 -0.48519 -0.46286 -0.44464 -0.43152 -0.42539 -0.42142 -0.41392 -0.40485 -0.40191 -0.39144 -0.38703 -0.38100 -0.37660 -0.37068 -0.36882 -0.36238 -0.35737 -0.35467 -0.34966 -0.33808 -0.33140 -0.33076 -0.32221 -0.31671 -0.30836 -0.30146 -0.29226 -0.28977 -0.28284 -0.28129 -0.27815 -0.27562 -0.27320 -0.27010 -0.26781 -0.26748 -0.26478 -0.25158 -0.22247 -0.21881 -0.20436 -0.18482 -0.03447 -0.02024 0.03387 0.05713 0.07754 0.08195 0.08660 0.08924 0.09297 0.09388 0.09715 0.10136 0.10487 0.10746 0.11215 0.12296 0.12989 0.13192 0.13790 0.14057 0.14477 0.14811 0.15236 0.15414 0.15572 0.16090 0.16239 0.16320 0.17120 0.17228 0.17314 0.17652 0.17939 0.18050 0.18141 0.18378 0.18772 0.19541 0.19741 0.19965 0.20109 0.20292 0.20482 0.21212 0.21491 0.21808 0.22509 0.23703 0.23923 0.24246 0.24504 0.25032 0.25670 0.27102 0.28214 0.28279 0.28658 0.29118 0.29927 0.30234 0.30415 0.30752 0.30970 0.31076 0.31223 0.32115 0.32615 0.32687 0.33152 0.33373 0.33657 0.34019 0.34730 0.35029 0.35147 0.35900 0.36968 0.37579 0.38271 0.38460 0.39494 0.39634 0.40353 0.40616 0.41220 0.42189 0.42558 0.43011 0.44013 0.44087 0.44684 0.45703 0.45892 0.47249 0.47367 0.48934 0.49229 0.50568 0.51417 0.52435 0.53154 0.54322 0.55346 0.56004 0.56843 0.58431 0.59789 0.63099 0.63428 0.65339 0.66532 0.69472 0.70589 0.72834 0.75061 0.76277 0.77841 0.79395 0.81880 0.84359 0.84697 0.85495 0.86488 0.86664 0.88442 0.89625 0.90299 0.91904 0.92218 0.94002 0.95390 0.95777 0.96497 0.97165 0.97462 0.98149 0.98380 0.99469 1.01133 1.02432 1.02780 1.03457 1.03834 1.04214 1.04965 1.05870 1.08552 1.08695 1.09045 1.09529 1.10545 1.11953 1.12745 1.13743 1.14136 1.15687 1.16179 1.16968 1.17774 1.18161 1.18713 1.19215 1.19476 1.22697 1.26144 1.29381 1.30208 1.32338 1.34509 1.37757 1.38307 1.44363 1.49251 1.55493 1.64347 1.73295 1.81065 22.32693 22.46091 22.49436 22.50380 22.53703 22.56193 22.57175 22.58100 22.59485 22.61823 22.62269 22.64248 22.66140 22.67822 22.68781 22.69370 22.69785 22.71957 22.79095 41.49106 41.51515 41.56980 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268976 -0.295739 -0.449202 -0.385810 -0.382197 -0.367358 -0.371705 -0.386970 -0.353822 -0.572795 -0.356374 0.508719 -0.696712 -0.432141 -0.384786 -0.351544 -0.384589 0.340996 -0.281123 -0.263291 -0.253865 -0.313396 0.195012 0.194493 0.192186 0.191724 0.191554 0.193099 0.189674 0.189789 0.209128 0.210407 0.187586 0.187505 0.205207 0.203837 0.194895 0.195020 0.209427 0.215018 0.209658 0.229782 0.233399 0.240903 0.248044 0.225616 0.198074 0.188452 0.209007 0.206397 0.190540 0.201858 0.206050 0.359339 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 O O O C C C C C C C C C C C C C C C C C C C -0.268976 -0.295739 -0.089863 0.003696 0.001712 0.017296 0.007758 0.032564 0.021269 -0.163751 0.033541 0.508719 -0.062608 -0.202359 -0.151386 -0.110640 -0.136545 0.340996 0.142567 0.134168 0.143071 0.094512 0.00000 -5.02260901e-01 -1.00301777e+00 -9.55066907e-01 3.07445125e+02 -1.12138817e+01 1.79599286e+02 1.03500367e+01 1.19532202e+01 1.83287702e+02 -1.4016 -0.0010 0.0013 0.0019 3.9318 9.2708 11.9416 17.3682 18.6438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8215 17.1818 18.5281 31.4639 35.7807 41.1856 44.9742 62.0872 71.4621 73.2092 92.4857 113.7289 118.5918 133.7090 143.0215 143.3614 154.3636 159.5896 181.1499 207.7974 220.3866 232.2696 270.6852 294.1313 313.4296 333.5502 347.9979 385.6810 412.2116 424.7925 451.5483 464.1154 482.7431 506.5812 515.0955 535.1133 587.5863 633.2155 720.0390 720.2785 724.8050 737.5416 746.4595 766.6303 786.8843 808.9730 816.4412 820.5655 838.7379 869.2087 880.9808 888.3404 905.4818 919.3731 935.8267 949.3462 962.7094 990.5373 991.6453 1002.9152 1004.5240 1011.8866 1029.9003 1037.3115 1042.7421 1052.5301 1068.4920 1071.5100 1073.3753 1080.4256 1082.5891 1098.3157 1115.6393 1120.6721 1126.6480 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