Gaussian 09 GINC-KIMIK2020 CBGUSER 000021297 EM64L-G09RevD.01 26-Apr-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 284.2267999999998 0 1 AuxInfo=1/0/N:22,23,18,19,6,4,8,20,21,5,16,9,17,15,14,7,12,10,13,11,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.3,13.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:51ON2NCCCC3CCC3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s2s7s9;s1s7;s11;s2s12;s1;s3s14;s12;s13;s3;s3;s16;s17s20;s18;s19;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s14;s14;s15;s15;s16;s18;s18;s19;s19;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19551.inp" -scrdir="/scratch/" chk=000021297.chk nprocshared=4 mem=7GB #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 000021297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 22 23 23 23 11 14 10 13 15 18 19 5 6 24 25 7 26 27 8 28 29 10 11 9 30 31 10 32 33 12 13 16 17 15 34 35 36 37 20 38 21 43 22 39 40 23 41 42 21 44 45 46 47 48 49 50 51 1.3688 1.4232 1.3597 1.3447 1.4382 1.4711 1.4711 1.5289 1.5281 1.0976 1.0971 1.5039 1.0976 1.095 1.5282 1.0971 1.0973 1.3921 1.3974 1.5277 1.0971 1.0974 1.5056 1.0978 1.0965 1.4003 1.4051 1.4058 1.3923 1.5178 1.0971 1.0926 1.0987 1.0958 1.3917 1.0872 1.3968 1.0886 1.5166 1.0944 1.0971 1.5166 1.0932 1.0968 1.3892 1.0857 1.086 1.0956 1.0945 1.0962 1.0955 1.0944 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 15 15 18 5 5 5 6 6 24 4 4 4 7 7 26 4 4 4 8 8 28 5 5 10 6 6 6 9 9 30 8 8 8 10 10 32 2 2 7 1 1 7 11 11 13 2 2 12 1 1 1 15 15 34 3 3 3 14 14 36 12 12 20 13 13 21 3 3 3 22 22 39 3 3 3 23 23 41 16 16 21 17 17 20 18 18 18 46 46 47 19 19 19 49 49 50 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 13 18 19 19 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 10 11 11 9 30 31 30 31 31 10 32 33 32 33 33 7 9 9 7 12 12 13 16 16 12 17 17 15 34 35 34 35 35 14 36 37 36 37 37 20 38 38 21 43 43 22 39 40 39 40 40 23 41 42 41 42 42 21 44 44 20 45 45 46 47 48 47 48 48 49 50 51 50 51 51 116.798 119.5077 111.3396 111.3503 109.4911 113.9671 107.954 110.7452 107.283 110.0035 106.5372 113.0443 110.4529 107.9948 108.8858 111.4857 104.6542 114.8776 109.5765 108.0917 109.5804 108.1025 106.2408 122.7321 120.1635 117.1042 113.7603 110.0282 107.3352 110.7676 107.9896 106.6303 113.074 108.0477 111.2523 108.3522 109.7948 106.0164 122.8377 115.486 121.6763 119.6936 119.3284 120.9769 117.8813 121.7627 120.3561 121.6916 120.1578 118.1506 109.401 109.9061 106.916 110.247 112.0337 108.2686 111.5591 112.0938 112.2381 109.3953 105.2927 105.889 120.4041 121.6165 117.9772 121.6104 119.7885 118.6011 110.1476 110.9463 111.9759 105.7367 109.8396 107.9855 110.1428 111.3604 112.1213 104.7217 110.3645 107.8582 119.5255 120.2355 120.2388 119.9532 119.9443 120.1025 112.0523 112.6239 109.3891 109.1955 107.0727 106.1939 112.0133 112.6398 109.454 109.1141 107.1077 106.2031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 14 14 11 11 11 13 13 10 10 18 18 18 19 19 19 15 15 15 19 19 19 15 15 15 18 18 18 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 26 26 27 27 4 4 4 28 28 28 29 29 29 5 5 11 11 5 5 10 10 6 6 6 30 30 30 31 31 31 8 8 32 32 33 33 1 1 7 7 11 11 16 16 11 11 13 13 2 2 12 12 1 1 1 34 34 34 35 35 35 12 12 38 38 13 13 43 43 3 3 3 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 16 16 44 44 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 11 11 14 14 14 10 10 13 13 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 7 12 15 34 35 7 9 12 17 14 36 37 14 36 37 22 39 40 22 39 40 23 41 42 23 41 42 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 10 11 10 11 10 11 9 30 31 9 30 31 9 30 31 2 9 2 9 1 12 1 12 10 32 33 10 32 33 10 32 33 2 7 2 7 2 7 13 16 13 16 2 17 2 17 20 38 20 38 21 43 21 43 3 36 37 3 36 37 3 36 37 21 44 21 44 20 45 20 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 17 45 17 45 -90.3803 89.9997 -179.7631 -58.5821 58.7146 0.1744 -179.7587 0.0291 179.9964 -178.0716 58.8527 -60.172 59.4263 -63.6493 177.3259 56.4319 173.1614 -66.1081 179.9985 -63.272 57.4585 -176.4376 -60.7098 60.2493 60.0021 175.73 -63.311 79.1232 -43.1574 -157.0506 -161.8111 75.9083 -37.9849 -45.5356 -167.8162 78.2906 -65.4754 58.3716 173.7408 175.0784 -61.0746 54.2946 59.5789 -176.5741 -61.2049 -63.2444 116.9447 59.9083 -119.9027 174.8694 -4.9415 65.6666 -59.2811 -174.9326 -58.1783 176.874 61.2225 -173.5555 61.4968 -54.1547 179.8551 -0.2158 -0.3285 179.6005 0.4954 -179.891 -179.3259 0.2877 -80.0217 160.0608 44.0785 44.5296 -75.3879 168.6299 160.9501 41.0326 -74.9497 -116.1137 63.9523 3.6292 -176.3048 118.992 -60.942 179.5112 -0.5134 -0.1038 179.8716 -0.0616 179.9705 179.9626 -0.0053 -179.9852 0.5637 -0.0104 -179.4615 -179.9548 0.026 0.0136 179.9944 178.4888 -56.9108 56.4904 57.5144 -177.8852 -64.484 -63.131 61.4694 174.8706 0.018 -179.8677 179.4887 -0.397 -0.0062 179.9609 -179.9872 -0.0201 47.63 -75.9527 166.2091 -72.3042 164.1131 46.2749 171.4189 47.8362 -70.002 47.1751 -76.2819 165.8159 -72.66 163.883 45.9808 171.5075 48.0505 -69.8517 -0.0098 -179.9768 179.8758 -0.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 16335 LenP2D= 50310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.38D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00293 0.00373 0.00521 0.00569 0.00620 0.00673 0.00831 0.01001 0.01098 0.01276 0.01450 0.01710 0.01928 0.02066 0.02087 0.02112 0.02145 0.02157 0.02165 0.02177 0.02185 0.02200 0.02217 0.02268 0.02618 0.02692 0.02996 0.03914 0.04403 0.04420 0.04661 0.04713 0.04764 0.04769 0.04907 0.05365 0.05538 0.05600 0.05607 0.05650 0.05711 0.05727 0.05762 0.05785 0.05809 0.05964 0.06385 0.07229 0.08278 0.08637 0.08728 0.08838 0.09151 0.09524 0.09614 0.09706 0.09767 0.10310 0.11212 0.12546 0.12684 0.12776 0.12997 0.13162 0.13679 0.14245 0.15794 0.15946 0.15980 0.16000 0.16016 0.16022 0.16093 0.16120 0.16224 0.16462 0.16743 0.19596 0.20628 0.21777 0.22002 0.22461 0.22583 0.23260 0.23403 0.24306 0.24447 0.24747 0.24943 0.25004 0.25285 0.25439 0.26724 0.28181 0.29059 0.29214 0.29661 0.30754 0.30938 0.31023 0.31602 0.32399 0.33860 0.33894 0.33930 0.33956 0.33965 0.33968 0.33980 0.34004 0.34008 0.34012 0.34049 0.34072 0.34102 0.34141 0.34183 0.34211 0.34232 0.34297 0.34392 0.34500 0.34515 0.34568 0.34645 0.34965 0.35104 0.35193 0.35297 0.35526 0.38174 0.38596 0.39191 0.39839 0.41893 0.42754 0.43795 0.44561 0.45311 0.45947 0.46554 0.47138 0.49692 0.51113 0.53837 0.55626 RFO step: Lambda=-1.12826579D-08. 1 2 3 0.00207600 0.00000208 0.00000000 0.00000133 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.67689 2.81475 2.55330 2.62502 2.80201 2.80822 2.81167 2.94355 2.92398 2.09473 2.09577 2.86818 2.09726 2.08693 2.92380 2.09908 2.09519 2.73804 2.65198 2.94157 2.09414 2.09349 2.87098 2.08473 2.09830 2.71712 2.73173 2.70319 2.70391 2.89873 2.09186 2.09510 2.10678 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2.11549 2.91159 2.09147 2.11570 2.70491 2.07061 2.07067 2.08589 2.08916 2.09012 2.08606 2.08859 2.09029 1.99439 2.07052 1.98862 1.96991 1.98440 1.99596 1.88901 1.90845 1.88819 1.91612 1.86107 2.00059 1.88855 1.91475 1.91046 1.88748 1.85677 2.01761 1.89294 1.89822 1.89419 1.89889 1.85535 2.11706 2.11662 2.04949 2.00438 1.92204 1.88638 1.90458 1.88323 1.85712 1.99526 1.91470 1.89538 1.85655 1.92382 1.87441 2.15634 2.02231 2.10441 2.10892 2.06206 2.11150 2.04178 2.15367 2.08769 2.13642 2.06980 2.07697 1.86867 1.91897 1.91055 1.93300 1.93862 1.89403 1.91834 1.96615 1.91855 1.90222 1.89704 1.85963 2.09697 2.07102 2.11495 2.10192 2.05178 2.12947 1.96834 1.87781 1.94536 1.89406 1.91622 1.85758 1.97507 1.87802 1.94178 1.89299 1.91676 1.85417 2.10117 2.09557 2.08643 2.10159 2.09493 2.08665 1.92129 1.95209 1.92848 1.88389 1.89933 1.87715 1.92212 1.95543 1.92695 1.88253 1.89868 1.87640 -1.53547 1.64624 -3.11205 -1.01101 1.06809 0.01199 3.13649 -0.01349 3.12578 -2.43375 1.72454 -0.34642 1.55183 -0.57307 -2.64402 1.28280 -2.91227 -0.88199 -2.70984 -0.62172 1.40856 -2.66531 -0.57430 1.45004 1.31817 -2.87400 -0.84966 1.37650 -0.76068 -2.77957 -2.80088 1.34513 -0.67376 -0.78001 -2.91719 1.34711 -1.07288 1.05817 3.06895 3.10404 -1.04809 0.96269 1.07950 -3.07263 -1.06185 -1.14275 2.00421 0.98251 -2.15371 2.99851 -0.13771 1.09595 -1.06220 -3.08420 -1.03444 3.09060 1.06859 -3.04624 1.07880 -0.94320 -3.12930 0.03016 0.00712 -3.11661 0.01102 3.11136 -3.12540 -0.02507 -1.39871 2.80110 0.75730 0.76869 -1.31468 2.92470 2.77971 0.69634 -1.34747 -2.02414 1.10090 0.09165 -3.06649 2.11842 -1.03973 3.12489 -0.00643 0.02348 -3.10784 -0.00382 3.14010 3.12791 -0.01135 3.14079 0.02285 0.00973 -3.10822 -3.13496 0.00219 0.00439 3.14155 -3.02951 -0.86692 1.15327 1.16160 -2.95900 -0.93881 -0.94444 1.21815 -3.04484 -0.00105 -3.13570 3.11629 -0.01836 0.00428 3.13923 -3.13267 0.00227 1.02228 -1.07198 3.12060 -1.05643 3.13250 1.04190 -3.08016 1.10877 -0.98184 1.01318 -1.08211 3.11024 -1.06924 3.11865 1.02782 -3.08859 1.09931 -0.99152 -0.00606 -3.14104 3.12862 -0.00636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.010273 0.002076 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.482153e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 22 23 23 23 11 14 10 13 15 18 19 5 6 24 25 7 26 27 8 28 29 10 11 9 30 31 10 32 33 12 13 16 17 15 34 35 36 37 20 38 21 43 22 39 40 23 41 42 21 44 45 46 47 48 49 50 51 1.4166 1.4895 1.3511 1.3891 1.4828 1.486 1.4879 1.5577 1.5473 1.1085 1.109 1.5178 1.1098 1.1044 1.5472 1.1108 1.1087 1.4489 1.4034 1.5566 1.1082 1.1078 1.5193 1.1032 1.1104 1.4378 1.4456 1.4305 1.4308 1.5339 1.107 1.1087 1.1149 1.1042 1.398 1.0948 1.398 1.0944 1.5405 1.105 1.1195 1.5407 1.1068 1.1196 1.4314 1.0957 1.0957 1.1038 1.1055 1.106 1.1039 1.1052 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 15 15 18 5 5 5 6 6 24 4 4 4 7 7 26 4 4 4 8 8 28 5 5 10 6 6 6 9 9 30 8 8 8 10 10 32 2 2 7 1 1 7 11 11 13 2 2 12 1 1 1 15 15 34 3 3 3 14 14 36 12 12 20 13 13 21 3 3 3 22 22 39 3 3 3 23 23 41 16 16 21 17 17 20 18 18 18 46 46 47 19 19 19 49 49 50 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 13 18 19 19 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 10 11 11 9 30 31 30 31 31 10 32 33 32 33 33 7 9 9 7 12 12 13 16 16 12 17 17 15 34 35 34 35 35 14 36 37 36 37 37 20 38 38 21 43 43 22 39 40 39 40 40 23 41 42 41 42 42 21 44 44 20 45 45 46 47 48 47 48 48 49 50 51 50 51 51 114.2715 118.6329 113.935 112.8577 113.7066 114.3616 108.2315 109.3463 108.1848 109.785 106.6317 114.624 108.2071 109.7062 109.4636 108.1439 106.3853 115.5997 108.4582 108.7593 108.5301 108.7984 106.3031 121.3004 121.2725 117.4265 114.8412 110.1246 108.0819 109.1243 107.9017 106.4055 114.3177 109.7038 108.5979 106.3735 110.2276 107.3958 123.5486 115.8697 120.5744 120.828 118.1504 120.9809 116.9849 123.3965 119.616 122.4075 118.5906 119.0017 107.0622 109.9481 109.4666 110.754 111.0778 108.5211 109.9173 112.6485 109.9294 108.9883 108.6865 106.5489 120.1473 118.662 121.1765 120.4312 117.5596 122.0087 112.7738 107.5941 111.4608 108.5207 109.7911 106.4337 113.1726 107.5961 111.2589 108.4526 109.8216 106.2374 120.3882 120.067 119.5436 120.412 120.0303 119.5566 110.0806 111.8465 110.4936 107.9409 108.823 107.5527 110.129 112.0453 110.4 107.8642 108.7847 107.507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 14 14 11 11 11 13 13 10 10 18 18 18 19 19 19 15 15 15 19 19 19 15 15 15 18 18 18 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 26 26 27 27 4 4 4 28 28 28 29 29 29 5 5 11 11 5 5 10 10 6 6 6 30 30 30 31 31 31 8 8 32 32 33 33 1 1 7 7 11 11 16 16 11 11 13 13 2 2 12 12 1 1 1 34 34 34 35 35 35 12 12 38 38 13 13 43 43 3 3 3 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 16 16 44 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 11 11 14 14 14 10 10 13 13 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 7 12 15 34 35 7 9 12 17 14 36 37 14 36 37 22 39 40 22 39 40 23 41 42 23 41 42 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 10 11 10 11 10 11 9 30 31 9 30 31 9 30 31 2 9 2 9 1 12 1 12 10 32 33 10 32 33 10 32 33 2 7 2 7 2 7 13 16 13 16 2 17 2 17 20 38 20 38 21 43 21 43 3 36 37 3 36 37 3 36 37 21 44 21 44 20 45 20 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 17 45 17 -88.01 94.2904 -178.4219 -58.0425 61.0817 0.6889 179.7099 -0.7688 179.0973 -139.4023 98.85 -19.808 88.9554 -32.7923 -151.4504 73.4741 -166.8865 -50.5553 -155.2973 -35.658 80.6733 -152.7894 -32.9912 82.9946 75.4551 -164.7468 -48.7609 78.8672 -43.5865 -159.2603 -160.4792 77.0671 -38.6067 -44.692 -167.1456 77.1806 -61.4763 60.6257 175.8341 177.8441 -60.0538 55.1546 61.8467 -176.0512 -60.8428 -65.4655 114.8384 56.3052 -123.3909 171.8144 -7.8816 62.7945 -60.8566 -176.7099 -59.2693 177.0796 61.2264 -174.5368 61.8121 -54.0411 -179.3065 1.7166 0.4008 -178.5761 0.6429 178.2771 -179.0645 -1.4303 -80.1403 160.4917 43.3899 44.0413 -75.3268 167.5715 159.2648 39.8968 -77.2049 -115.9672 63.0851 5.2574 -175.6902 121.3839 -59.5638 179.0408 -0.3732 1.3449 -178.0691 -0.2237 179.9107 179.2135 -0.6521 179.9579 1.3133 0.5586 -178.086 -179.6185 0.1271 0.2523 179.9978 -173.6236 -49.7181 66.027 66.5122 -169.5822 -53.8371 -54.1588 69.7467 -174.5082 -0.0603 -179.6631 178.5496 -1.0531 0.2461 179.8647 -179.4879 0.1307 58.5519 -61.442 178.7752 -60.5507 179.4554 59.6726 -176.5038 63.5023 -56.2806 58.0176 -62.0426 178.1645 -61.289 178.6508 58.8579 -176.9859 62.9538 -56.839 -0.3485 -179.9688 179.2563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:22,23,18,19,6,4,8,20,21,5,16,9,17,15,14,7,12,10,13,11,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.3,13.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:51ON2NCCCC3CCC3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s2s7s9;s1s7;s11;s2s12;s1;s3s14;s12;s13;s3;s3;s16;s17s20;s18;s19;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s14;s14;s15;s15;s16;s18;s18;s19;s19;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3148243 0.1646868 0.1177873 -9.93125 -9.92473 -9.91406 -9.91364 -9.91286 -9.90724 -9.90611 -9.89976 -9.89957 -9.89906 -9.89352 -9.89290 -9.89081 -9.88544 -9.88523 -9.88307 -9.87968 -9.87912 -0.98601 -0.86920 -0.85803 -0.77960 -0.75753 -0.73243 -0.69806 -0.69695 -0.69603 -0.69004 -0.66223 -0.64651 -0.61913 -0.58547 -0.58110 -0.56592 -0.55952 -0.53552 -0.52793 -0.50861 -0.50664 -0.49034 -0.47155 -0.45333 -0.44056 -0.43725 -0.42697 -0.42001 -0.41034 -0.40813 -0.40651 -0.39423 -0.39264 -0.38970 -0.38281 -0.37596 -0.36941 -0.36237 -0.35091 -0.34469 -0.33623 -0.33535 -0.33172 -0.32425 -0.31958 -0.31593 -0.31412 -0.31167 -0.30487 -0.29617 -0.29300 -0.29025 -0.28474 -0.28301 -0.27411 -0.27017 -0.25022 -0.22305 -0.22076 -0.19432 -0.18877 -0.16931 -0.07494 -0.03401 -0.00467 0.04517 0.06140 0.07166 0.07803 0.09231 0.09384 0.10105 0.10478 0.11500 0.12105 0.12351 0.12581 0.12917 0.13205 0.13776 0.13947 0.14342 0.14520 0.14925 0.15044 0.15338 0.15645 0.15954 0.16167 0.16575 0.17201 0.17507 0.18095 0.18602 0.19006 0.19207 0.19510 0.19787 0.20710 0.21065 0.21133 0.21811 0.22107 0.22208 0.22745 0.23130 0.23332 0.24285 0.24788 0.25059 0.26024 0.26166 0.26699 0.27003 0.27559 0.27990 0.28870 0.29065 0.29452 0.29721 0.30458 0.30884 0.31161 0.31602 0.32130 0.32469 0.33178 0.33721 0.34325 0.34804 0.35418 0.36212 0.36247 0.36795 0.37060 0.37432 0.38413 0.38686 0.39183 0.39935 0.40455 0.40807 0.41615 0.41916 0.42263 0.42670 0.42918 0.43945 0.44726 0.45207 0.45427 0.45711 0.46149 0.47262 0.47839 0.49107 0.49513 0.49954 0.50745 0.51784 0.52311 0.53023 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 -3.0936 1.7417 0.1614 3.5539 -137.1044 -126.6278 -142.3232 0.2911 1.4879 -1.9335 -1.7526 8.7240 -6.9714 0.2911 1.4879 -1.9335 -12.4221 -62.1583 -6.3567 44.2072 -2.1925 -10.9476 21.3565 1.0778 6.1137 -14.8938 -7826.2700 -3849.5333 -717.7928 -64.4060 61.2276 -95.4275 -78.0644 -14.9593 -17.8897 -1930.8902 -1475.1386 -806.4863 -31.1159 37.2272 -11.5743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:22,23,18,19,6,4,8,20,21,5,16,9,17,15,14,7,12,10,13,11,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.3,13.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:51ON2NCCCC3CCC3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s2s7s9;s1s7;s11;s2s12;s1;s3s14;s12;s13;s3;s3;s16;s17s20;s18;s19;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s14;s14;s15;s15;s16;s18;s18;s19;s19;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2971995 0.1652843 0.1131179 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= 278 278 278 278 278 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 16265 LenP2D= 49814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.76D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 277 277 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -961.859915921233 -962.025375377062 -0.165459455829 -962.273777621135 -0.248402244073 -962.270707670295 0.003069950841 -962.300933103296 -0.030225433002 -962.304822652493 -0.003889549197 -962.305009988617 -0.000187336124 -962.305039309126 -0.000029320509 -962.305219111692 -0.000179802566 -962.305219232412 -0.000000120720 -962.305219737060 -0.000000504649 -962.305219920788 -0.000000183727 -962.305219967980 -0.000000047192 -962.305219972221 -0.000000004241 -962.305219972442 -0.000000000221 -962.305219972453 -0.000000000011 -962.305219972475 -0.000000000022 -962.305219972 17 9.590858854257e+02 -6.146294879908e+03 2.270654425758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21712837e+00 6.85224759e-01 6.35093953e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 7 7 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 -0.009650419 -0.012227550 -0.037188155 0.021754782 0.033138114 0.000530766 -0.009345239 0.004972472 0.013008651 -0.000127008 0.010846208 -0.003592459 -0.001625705 -0.002637523 -0.002131263 -0.002814458 0.003013134 0.009166436 -0.031795727 -0.002135271 -0.012558280 0.001002842 0.009984550 -0.003573552 0.007299338 -0.006710069 0.004103154 0.039058483 -0.009910937 0.010245682 0.007257240 0.019062443 0.001635998 -0.020401323 -0.010134745 -0.004522886 -0.000382754 -0.001859534 0.000225344 -0.006519774 0.006658440 0.017189483 0.021149583 -0.009140032 -0.011157320 -0.010594244 -0.019604129 0.000925984 0.020743654 -0.029687330 0.012795167 -0.000152780 -0.020037084 0.004350163 -0.003081701 -0.007221681 0.018638972 -0.023640435 -0.001554757 -0.007115341 0.025682520 0.004649776 0.007430078 -0.009863263 -0.007219491 -0.011600242 -0.008583499 0.012659981 0.007946506 -0.006287435 0.004225595 -0.001202576 -0.001868223 -0.004166890 0.005551897 0.004968440 0.006172651 -0.004097430 -0.003838095 -0.007698924 -0.001523974 0.002131334 0.002408101 -0.007093617 -0.001462490 0.006887788 0.004223824 -0.000726403 -0.004196062 0.005102093 0.005567540 0.003790714 0.002680619 0.002400293 -0.005869481 0.000083772 -0.001641468 0.006442954 -0.006815806 -0.002128622 -0.004761568 0.007349416 -0.000883141 0.008695023 0.006715831 0.001198889 0.010901948 -0.011177604 -0.004252093 -0.005086648 -0.000579970 -0.004568233 0.004464173 -0.003453493 -0.000098204 0.004887834 0.006836980 -0.002631917 0.011588623 -0.008980251 0.008759078 -0.002146751 -0.001974511 -0.000310068 0.010928723 -0.010319268 0.004073324 0.004510890 0.000251390 -0.003814280 -0.005551409 -0.000137153 0.003994319 -0.004712318 0.002228049 0.003341024 -0.002129428 0.004347279 0.003873319 -0.002046933 -0.004690892 -0.006587424 -0.001820489 -0.002093785 0.000943309 -0.005842150 0.000617050 -0.006270219 -0.000495998 -0.000952021 0.000747333 0.005715048 0.004351265 0.039058483 0.010141874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.335382026721 -962.335446951027 -0.000064924307 -962.335594857083 -0.000147906056 -962.335594540587 0.000000316496 -962.335595657846 -0.000001117259 -962.335595679491 -0.000000021645 -962.335595785187 -0.000000105696 -962.335595789796 -0.000000004608 -962.335595789841 -0.000000000045 -962.335595789924 -0.000000000084 -962.335595790 10 9.573127813140e+02 -6.072995062293e+03 2.235221543747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777508 -13.990116 -13.983717 -9.962941 -9.947681 -9.937368 -9.933558 -9.922978 -9.922653 -9.921027 -9.915709 -9.914271 -9.906279 -9.905907 -9.905018 -9.899905 -9.898662 -9.896675 -9.892277 -9.891727 -9.889387 -9.885158 -9.884197 -0.953942 -0.856720 -0.837983 -0.768683 -0.746648 -0.721279 -0.690342 -0.688982 -0.687332 -0.681520 -0.658665 -0.638554 -0.613459 -0.581838 -0.569626 -0.562068 -0.551470 -0.532510 -0.523428 -0.508558 -0.502097 -0.479222 -0.458774 -0.449694 -0.438762 -0.425520 -0.419284 -0.407897 -0.401727 -0.400185 -0.396225 -0.387015 -0.385567 -0.379422 -0.378902 -0.375353 -0.364624 -0.360912 -0.347306 -0.341802 -0.338517 -0.336446 -0.330392 -0.321877 -0.318398 -0.314587 -0.310635 -0.309530 -0.302857 -0.297572 -0.294636 -0.292266 -0.286687 -0.281210 -0.275194 -0.273476 -0.249398 -0.223546 -0.214949 -0.198429 -0.193888 -0.163441 -0.073673 -0.042605 -0.011031 0.035874 0.050864 0.062301 0.077719 0.089058 0.092307 0.097369 0.100994 0.110239 0.112924 0.115970 0.118722 0.125608 0.126691 0.128628 0.131078 0.133330 0.139435 0.140841 0.144637 0.146939 0.150995 0.154675 0.155625 0.164119 0.164721 0.170709 0.173161 0.175018 0.181544 0.184961 0.186679 0.188591 0.193007 0.194773 0.204615 0.205451 0.210475 0.212590 0.217615 0.220182 0.221816 0.232170 0.236841 0.238897 0.246598 0.253065 0.263809 0.264936 0.270562 0.274961 0.277609 0.279168 0.281449 0.292347 0.294668 0.301312 0.302523 0.306389 0.310686 0.316936 0.320751 0.325021 0.330451 0.335510 0.342186 0.345929 0.348229 0.354431 0.366379 0.367346 0.370174 0.377405 0.383624 0.390385 0.392608 0.394532 0.402186 0.405988 0.407360 0.413718 0.421748 0.426376 0.429085 0.437409 0.442040 0.443714 0.449765 0.454508 0.457704 0.463161 0.469848 0.479218 0.491317 0.499166 0.502675 0.515296 0.523706 0.538201 0.557657 0.564550 0.576351 0.584969 0.588936 0.604633 0.609463 0.616788 0.626179 0.638811 0.665704 0.673999 0.697638 0.713661 0.719448 0.725901 0.753550 0.793887 0.800429 0.819851 0.832943 0.858200 0.870261 0.890888 0.903158 0.904054 0.915894 0.920225 0.938893 0.943706 0.955609 0.965263 0.970105 0.975847 0.982894 0.987144 0.997325 1.012299 1.017852 1.031324 1.043487 1.048007 1.062526 1.072699 1.073210 1.085747 1.092729 1.105716 1.116688 1.120198 1.123767 1.131990 1.134554 1.142179 1.158735 1.166710 1.174851 1.188165 1.203116 1.214321 1.236861 1.237922 1.260731 1.268731 1.289470 1.311099 1.329100 1.346137 1.368875 1.423041 1.433304 1.469107 1.482396 1.515918 1.532868 1.774275 22.314371 22.482774 22.496000 22.518713 22.538557 22.552335 22.575006 22.592722 22.611385 22.621735 22.631547 22.642067 22.650960 22.666843 22.685459 22.691419 22.694853 22.707999 22.777773 22.810269 31.533872 31.583147 41.573341 29.117005 22.049819 22.045262 15.954311 15.958212 15.954488 15.953265 15.959276 15.957536 15.959342 15.951935 15.952908 15.955536 15.955819 15.954561 15.954127 15.956642 15.958427 15.958601 15.958387 15.956138 15.957120 15.957107 2.483353 1.806643 1.726180 1.525365 1.542634 1.518791 1.476789 1.401367 1.556257 1.586741 1.628451 1.572869 1.503107 1.528355 1.548643 1.391649 1.539588 1.538834 1.500227 1.352840 1.286890 1.213884 1.464589 1.468511 1.057164 1.145510 1.131779 1.156911 1.316175 1.109067 1.143516 1.164021 1.165022 1.234376 1.138044 1.235130 1.167897 1.202951 1.153747 1.235710 1.122934 1.310848 1.308368 1.204066 1.253768 1.247290 1.175933 1.332340 1.368899 1.342899 1.272605 1.336196 1.452963 1.127520 1.278559 1.317279 1.443082 2.221790 1.272201 1.433879 1.868583 1.708988 1.588957 1.498473 1.598135 1.789694 1.880946 1.086821 1.008232 1.262628 1.077238 1.053770 1.090307 1.173579 1.372613 1.274126 1.178167 1.292241 1.334565 1.450483 1.089353 1.258310 1.173957 1.398949 1.183836 1.482356 1.172160 1.472637 1.243486 1.144526 1.165637 1.037697 1.351906 1.067809 1.312612 1.247681 1.123948 1.217706 1.427134 1.349767 1.398666 1.365591 1.399340 1.383075 1.330335 1.569824 1.396788 1.588204 1.503240 1.423133 1.393603 1.423429 1.363346 1.332001 1.320661 1.675648 1.241705 1.279045 1.391359 1.510220 1.411825 1.530484 1.627963 1.496386 1.527481 1.676645 1.473540 1.541863 1.529687 1.614434 1.678896 1.814709 1.996548 1.939605 1.964198 1.740554 1.554582 2.118274 2.034415 1.884695 1.738410 2.039114 2.256917 2.047015 2.118300 1.977679 2.073099 1.911951 1.903083 2.027559 2.286592 2.003254 1.902928 2.019641 2.317112 2.343516 2.253946 2.135303 2.208735 2.126529 1.685543 1.848469 2.162004 1.961949 2.730869 1.971283 2.650681 1.995862 2.086060 1.859976 1.784015 2.056352 2.169328 3.086925 1.840864 2.200487 2.734862 2.218957 2.392001 2.450975 2.091460 2.194767 2.201787 2.379906 2.375998 2.982461 2.791382 2.907404 2.626691 2.837527 2.908932 2.825690 2.879894 2.849796 2.870615 2.913327 2.955254 2.899440 2.890889 2.915865 2.880228 2.908036 2.888020 2.735206 2.699413 2.643901 2.610242 2.682650 2.677933 2.636101 2.631951 2.631401 2.589864 2.665302 2.807370 2.891133 2.750316 2.599741 2.836541 2.801203 2.754554 2.855099 2.744929 2.871738 2.830043 2.901708 2.826006 2.875653 2.872610 2.732452 2.768229 2.820341 2.744858 2.856641 3.025673 3.145146 2.992327 3.808608 3.745690 5.417715 57.410843 57.412133 57.403688 57.414175 57.410634 57.410988 57.401069 57.416170 57.411103 57.393351 57.390323 57.384182 57.385085 57.370615 57.395153 57.398701 57.397856 57.388786 57.387674 57.391424 80.072342 80.067662 105.841519 9.573127813140D+02 PT12852.400S 2017-04-26T12:16:19.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13213 0.85960 0.92590 0.89791 0.97835 1.37268 1.14615 0.14026 0.45854 0.35981 1.15968 0.83030 0.88156 0.75359 1.14251 0.93115 0.87857 0.29730 -0.13620 0.26562 1.15938 0.83085 0.83539 0.74010 0.90801 1.05798 1.06376 0.03971 0.20322 0.20320 1.17427 0.81420 0.72683 0.61037 0.89281 0.88846 0.89304 0.14666 0.10909 0.14572 1.17418 0.81414 0.71875 0.68586 0.93591 0.87737 0.89652 0.22860 0.10574 0.14694 1.17427 0.81422 0.72622 0.60594 0.86804 0.88945 0.91529 0.06076 0.16236 0.18056 1.17428 0.81369 0.75066 0.41222 0.91698 0.91575 0.80214 -0.08626 -0.11157 0.18506 1.17426 0.81423 0.72664 0.61124 0.89601 0.88924 0.89111 0.12258 0.11309 0.16864 1.17420 0.81412 0.72430 0.64724 0.91713 0.88325 0.90491 0.20717 0.08554 0.15754 1.17439 0.81376 0.76514 0.39700 0.90664 0.89533 0.77052 0.12915 -0.02798 0.21659 1.17433 0.81366 0.76782 0.30024 0.79397 0.97401 0.80707 0.03296 0.01624 0.17180 1.17421 0.81367 0.75646 0.39121 0.92704 0.93249 0.81788 -0.12249 -0.08762 0.17479 1.17425 0.81371 0.77005 0.31261 0.91446 0.91461 0.81769 0.15245 0.02856 0.17950 1.17433 0.81403 0.74383 0.63027 0.81487 0.97357 0.83163 0.04959 0.20831 0.11812 1.17422 0.81413 0.73300 0.61154 0.84000 0.96414 0.87796 0.02214 0.21958 0.12000 1.17432 0.81398 0.75075 0.54551 0.93673 0.91509 0.78523 0.19768 0.01561 0.22395 1.17435 0.81396 0.75499 0.53268 0.93658 0.91905 0.77707 0.19414 0.01625 0.22633 1.17427 0.81421 0.73470 0.59192 0.83354 0.90868 0.91585 0.09813 0.10478 0.14205 1.17427 0.81420 0.73495 0.59507 0.93196 0.82753 0.90037 0.12927 0.09185 0.11716 1.17436 0.81407 0.75336 0.53049 0.91492 0.93885 0.77950 0.01733 0.13742 0.21308 1.17438 0.81409 0.75567 0.52685 0.91362 0.93533 0.77823 0.00619 0.10342 0.22463 1.17420 0.81431 0.72535 0.68504 0.92583 0.88440 0.92134 0.24618 0.15071 0.22179 1.17420 0.81431 0.72552 0.68124 0.90229 0.93110 0.89738 0.18405 0.24872 0.18668 0.52025 0.27172 0.51799 0.27819 0.51529 0.26493 0.51719 0.23345 0.51892 0.28581 0.52011 0.27202 0.51759 0.26468 0.51971 0.27017 0.51406 0.24021 0.51591 0.27811 0.51914 0.25138 0.52823 0.24786 0.51855 0.29455 0.51934 0.23649 0.51847 0.22633 0.52247 0.24555 0.52064 0.29572 0.52461 0.25961 0.52012 0.29406 0.51650 0.22081 0.52088 0.24487 0.52038 0.24424 0.51152 0.25342 0.51772 0.25394 0.51458 0.26405 0.51123 0.25045 0.51788 0.25760 0.51473 0.26788 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N 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 -0.271316 -0.004080 -0.041616 -0.401456 -0.584015 -0.397135 0.227031 -0.407031 -0.515401 -0.040535 0.147909 0.222374 -0.077889 -0.358557 -0.376709 -0.358864 -0.345396 -0.318130 -0.316631 -0.273373 -0.232407 -0.749146 -0.745482 0.208030 0.203818 0.219782 0.249352 0.195269 0.207865 0.217728 0.210120 0.245729 0.205982 0.229485 0.223914 0.186903 0.244173 0.255192 0.231973 0.183645 0.215781 0.185817 0.262687 0.234254 0.235374 0.235055 0.228340 0.221369 0.238326 0.224514 0.217381 0.00000 -9.93737 -9.93356 -9.92298 -9.92265 -9.92103 -9.91571 -9.91427 -9.90628 -9.90591 -9.90502 -9.89990 -9.89866 -9.89668 -9.89228 -9.89173 -9.88939 -9.88516 -9.88420 -0.95394 -0.85672 -0.83798 -0.76868 -0.74665 -0.72128 -0.69034 -0.68898 -0.68733 -0.68152 -0.65866 -0.63855 -0.61346 -0.58184 -0.56963 -0.56207 -0.55147 -0.53251 -0.52343 -0.50856 -0.50210 -0.47922 -0.45877 -0.44969 -0.43876 -0.42552 -0.41928 -0.40790 -0.40173 -0.40019 -0.39623 -0.38702 -0.38557 -0.37942 -0.37890 -0.37535 -0.36462 -0.36091 -0.34731 -0.34180 -0.33852 -0.33645 -0.33039 -0.32188 -0.31840 -0.31459 -0.31064 -0.30953 -0.30286 -0.29757 -0.29464 -0.29227 -0.28669 -0.28121 -0.27519 -0.27348 -0.24940 -0.22355 -0.21495 -0.19843 -0.19389 -0.16344 -0.07367 -0.04260 -0.01103 0.03587 0.05086 0.06230 0.07772 0.08906 0.09231 0.09737 0.10099 0.11024 0.11292 0.11597 0.11872 0.12561 0.12669 0.12863 0.13108 0.13333 0.13943 0.14084 0.14464 0.14694 0.15100 0.15468 0.15563 0.16412 0.16472 0.17071 0.17316 0.17502 0.18154 0.18496 0.18668 0.18859 0.19301 0.19477 0.20461 0.20545 0.21047 0.21259 0.21762 0.22018 0.22182 0.23217 0.23684 0.23890 0.24660 0.25307 0.26381 0.26494 0.27056 0.27496 0.27761 0.27917 0.28145 0.29235 0.29467 0.30131 0.30252 0.30639 0.31069 0.31694 0.32075 0.32502 0.33045 0.33551 0.34219 0.34593 0.34823 0.35443 0.36638 0.36735 0.37017 0.37741 0.38362 0.39039 0.39261 0.39453 0.40219 0.40599 0.40736 0.41372 0.42175 0.42638 0.42909 0.43741 0.44204 0.44371 0.44976 0.45451 0.45770 0.46316 0.46985 0.47922 0.49132 0.49917 0.50267 0.51530 0.52371 0.53820 0.55766 0.56455 0.57635 0.58497 0.58894 0.60463 0.60946 0.61679 0.62618 0.63881 0.66570 0.67400 0.69764 0.71366 0.71945 0.72590 0.75355 0.79389 0.80043 0.81985 0.83294 0.85820 0.87026 0.89089 0.90316 0.90405 0.91589 0.92023 0.93889 0.94371 0.95561 0.96526 0.97011 0.97585 0.98289 0.98714 0.99733 1.01230 1.01785 1.03132 1.04349 1.04801 1.06253 1.07270 1.07321 1.08575 1.09273 1.10572 1.11669 1.12020 1.12377 1.13199 1.13455 1.14218 1.15874 1.16671 1.17485 1.18817 1.20312 1.21432 1.23686 1.23792 1.26073 1.26873 1.28947 1.31110 1.32910 1.34614 1.36888 1.42304 1.43330 1.46911 1.48240 1.51592 1.53287 1.77428 22.31437 22.48277 22.49600 22.51871 22.53856 22.55233 22.57501 22.59272 22.61138 22.62173 22.63155 22.64207 22.65096 22.66684 22.68546 22.69142 22.69485 22.70800 22.77777 22.81027 31.53387 31.58315 41.57334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77751 -13.99012 -13.98372 -9.96294 -9.94768 -9.93737 -9.93356 -9.92298 -9.92265 -9.92103 -9.91571 -9.91427 -9.90628 -9.90591 -9.90502 -9.89990 -9.89866 -9.89668 -9.89228 -9.89173 -9.88939 -9.88516 -9.88420 -0.95394 -0.85672 -0.83798 -0.76868 -0.74665 -0.72128 -0.69034 -0.68898 -0.68733 -0.68152 -0.65866 -0.63855 -0.61346 -0.58184 -0.56963 -0.56207 -0.55147 -0.53251 -0.52343 -0.50856 -0.50210 -0.47922 -0.45877 -0.44969 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0.20959 0.14737 0.51516 0.28233 0.51319 0.28708 0.51041 0.28098 0.51267 0.24744 0.51342 0.29982 0.51458 0.28153 0.51310 0.27415 0.51491 0.27938 0.51120 0.24969 0.51039 0.29231 0.51407 0.25657 0.51735 0.26961 0.51168 0.27272 0.51587 0.26567 0.51378 0.23349 0.51798 0.27622 0.51299 0.29605 0.51783 0.27653 0.51262 0.29424 0.51271 0.22528 0.51613 0.25795 0.51580 0.25542 0.50898 0.26264 0.51245 0.27820 0.50934 0.28250 0.50894 0.26423 0.51217 0.27867 0.50937 0.28297 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N 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 -0.295025 -0.032570 -0.103999 -0.390126 -0.563909 -0.386774 0.229914 -0.394052 -0.500949 -0.039131 0.138781 0.253345 -0.087350 -0.293056 -0.392791 -0.358502 -0.330775 -0.326092 -0.326886 -0.257894 -0.229132 -0.670084 -0.670188 0.202503 0.199737 0.208608 0.239887 0.186755 0.203891 0.212744 0.205710 0.239110 0.197306 0.229364 0.213040 0.215601 0.218460 0.252728 0.205806 0.190957 0.205637 0.193142 0.262012 0.225926 0.228780 0.228375 0.209353 0.208159 0.226828 0.209163 0.207663 0.00000 -1.30100884e+00 5.63790535e-01 9.69892924e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3068 1.4330 0.2465 3.6124 -134.9611 -124.6916 -144.7770 2.1779 2.1674 -0.5483 -0.1512 10.1183 -9.9671 2.1779 2.1674 -0.5483 -15.7055 -62.0410 21.9840 40.9849 -7.3099 1.9173 20.3203 0.4028 5.2002 -8.6151 -7907.3321 -4173.2540 -630.0974 51.9128 59.7421 -32.5138 -198.0130 28.4415 -205.4124 -1967.7261 -1489.2650 -868.8718 -86.0740 42.5442 38.7362 0 -962.3355958 7.575E-9 6.191E-6 -0.1123916,7.5227176,-7.410326,1.6192287,1.6114057,-0.4076732 C01 [X(C20H28N2O1)] -1.3010088 0.5637905 0.0969893 @ -0.000010134 0.000023208 0.000004885 0.000007613 0.000011475 0.000006360 -0.000002328 -0.000010011 -0.000016202 -0.000001605 0.000005277 -0.000004232 -0.000001245 0.000000720 -0.000001240 -0.000003671 0.000003220 0.000000803 -0.000007684 -0.000005383 -0.000007481 -0.000000018 0.000003619 -0.000003818 -0.000004044 -0.000000426 0.000008172 0.000011451 -0.000004674 -0.000001521 0.000006237 -0.000006567 0.000004639 -0.000000242 0.000000758 0.000012036 -0.000011082 0.000000164 0.000004538 0.000010725 -0.000016252 -0.000009894 -0.000000272 0.000002315 0.000011995 0.000005868 -0.000012461 0.000006990 0.000002434 -0.000014695 0.000009244 0.000020695 0.000004535 0.000001266 0.000005616 -0.000009094 -0.000006137 -0.000008099 0.000004522 0.000005079 0.000009402 0.000006584 0.000011589 -0.000006241 0.000002501 -0.000000910 -0.000003679 0.000008563 0.000002870 -0.000001116 -0.000000722 -0.000005537 -0.000002224 0.000000133 -0.000002416 0.000004019 -0.000001534 -0.000001954 0.000000694 -0.000005239 0.000000095 0.000000596 -0.000000292 -0.000005704 -0.000001438 0.000001912 -0.000004185 -0.000002148 0.000003376 0.000001007 -0.000001110 0.000003723 -0.000000605 -0.000000563 0.000000480 0.000003374 -0.000000980 -0.000000014 -0.000001173 -0.000000983 0.000003114 0.000000033 -0.000001354 0.000008324 0.000000928 0.000001650 -0.000005148 -0.000010169 -0.000003562 -0.000001637 0.000004306 0.000000892 0.000000793 0.000003451 -0.000003891 0.000001204 -0.000005565 -0.000004492 -0.000003472 -0.000008535 -0.000003715 -0.000002842 -0.000012024 0.000000630 0.000000826 -0.000003688 0.000000397 0.000006863 0.000009435 0.000002469 -0.000001828 0.000009261 -0.000000620 -0.000000214 0.000011260 0.000000206 0.000000820 0.000000738 -0.000000954 -0.000003625 0.000004037 0.000000578 -0.000000995 -0.000002259 -0.000002309 0.000002173 -0.000005280 0.000003155 -0.000004271 -0.000009248 -0.000003522 0.000000193 -0.000008616 284.2267999999998 AuxInfo=1/0/N:22,23,18,19,6,4,8,20,21,5,16,9,17,15,14,7,12,10,13,11,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.3,13.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:51ON2NCCCC3CCC3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s2s7s9;s1s7;s11;s2s12;s1;s3s14;s12;s13;s3;s3;s16;s17s20;s18;s19;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s14;s14;s15;s15;s16;s18;s18;s19;s19;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000021297 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:22,23,18,19,6,4,8,20,21,5,16,9,17,15,14,7,12,10,13,11,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.3,13.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:51ON2NCCCC3CCC3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s2s7s9;s1s7;s11;s2s12;s1;s3s14;s12;s13;s3;s3;s16;s17s20;s18;s19;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s14;s14;s15;s15;s16;s18;s18;s19;s19;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20803.inp" -scrdir="/scratch/" chk=000021297-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000021297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000079 0.085979 0.024235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.753424e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1918.1251061323 286 664 286 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 51 51 51 1.00e+00 60 F C20H28N2O 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 0 284.2267999999998 AuxInfo=1/0/N:22,23,18,19,6,4,8,20,21,5,16,9,17,15,14,7,12,10,13,11,2,3,1/E:(1,2)(3,4)/CRV:8.3,9.3,11.3,13.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:51ON2NCCCC3CCC3C3C3C3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s8;s2s7s9;s1s7;s11;s2s12;s1;s3s14;s12;s13;s3;s3;s16;s17s20;s18;s19;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s14;s14;s15;s15;s16;s18;s18;s19;s19;s17;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2971994 0.1652843 0.1131179 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= 18915 NPrTT= 94962 LenC2= 16265 LenP2D= 49814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.76D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 277 277 277 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -961.925864379612 -962.077948075360 -0.152083695747 -962.304305001808 -0.226356926449 -962.307114894451 -0.002809892642 -962.332934618161 -0.025819723710 -962.335098427699 -0.002163809538 -962.335295424794 -0.000196997095 -962.335316408235 -0.000020983441 -962.335617954077 -0.000301545843 -962.335618443700 -0.000000489623 -962.335618754906 -0.000000311206 -962.335619099875 -0.000000344969 -962.335619140934 -0.000000041059 -962.335619144432 -0.000000003497 -962.335619144703 -0.000000000271 -962.335619144768 -0.000000000065 -962.335619144779 -0.000000000011 -962.335619145 17 9.573126010932e+02 -6.072994533528e+03 2.235221207158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037024. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 6.09D+02 1.60D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.65D+02 3.54D+00. 153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 5.19D-01 7.02D-02. 153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.49D-04 1.16D-03. 78 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.16D-08 1.34D-05. 7 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.25D-12 1.00D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.36D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 699 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.596 -0.861 309.164 -16.976 11.781 153.966 442.692 13.159 556.205 -53.254 39.417 276.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6173.800S 2017-04-26T12:42:35.000+02:00 -18.77751 -13.99010 -13.98373 -9.96296 -9.94769 -9.93739 -9.93357 -9.92298 -9.92265 -9.92103 -9.91572 -9.91431 -9.90628 -9.90591 -9.90502 -9.89991 -9.89868 -9.89667 -9.89226 -9.89171 -9.88938 -9.88516 -9.88420 -0.95395 -0.85672 -0.83798 -0.76869 -0.74665 -0.72128 -0.69034 -0.68898 -0.68733 -0.68152 -0.65867 -0.63856 -0.61346 -0.58184 -0.56963 -0.56207 -0.55147 -0.53251 -0.52343 -0.50856 -0.50209 -0.47923 -0.45878 -0.44970 -0.43876 -0.42552 -0.41929 -0.40790 -0.40173 -0.40018 -0.39623 -0.38702 -0.38556 -0.37942 -0.37891 -0.37535 -0.36462 -0.36091 -0.34731 -0.34180 -0.33852 -0.33644 -0.33039 -0.32188 -0.31840 -0.31459 -0.31064 -0.30953 -0.30286 -0.29757 -0.29464 -0.29227 -0.28669 -0.28120 -0.27519 -0.27347 -0.24940 -0.22355 -0.21496 -0.19843 -0.19390 -0.16343 -0.07368 -0.04261 -0.01105 0.03586 0.05086 0.06230 0.07772 0.08906 0.09230 0.09736 0.10099 0.11024 0.11292 0.11596 0.11872 0.12562 0.12667 0.12862 0.13107 0.13332 0.13944 0.14083 0.14463 0.14693 0.15099 0.15466 0.15563 0.16412 0.16472 0.17071 0.17316 0.17502 0.18155 0.18496 0.18668 0.18859 0.19300 0.19476 0.20461 0.20546 0.21047 0.21258 0.21760 0.22018 0.22182 0.23216 0.23683 0.23888 0.24660 0.25306 0.26378 0.26493 0.27056 0.27495 0.27762 0.27915 0.28141 0.29235 0.29467 0.30131 0.30253 0.30639 0.31066 0.31689 0.32068 0.32497 0.33043 0.33553 0.34220 0.34592 0.34822 0.35441 0.36636 0.36735 0.37014 0.37738 0.38360 0.39039 0.39260 0.39450 0.40217 0.40596 0.40736 0.41372 0.42172 0.42635 0.42907 0.43740 0.44203 0.44371 0.44976 0.45450 0.45770 0.46315 0.46983 0.47920 0.49132 0.49915 0.50262 0.51524 0.52370 0.53821 0.55764 0.56454 0.57634 0.58493 0.58889 0.60464 0.60942 0.61674 0.62612 0.63880 0.66575 0.67399 0.69764 0.71365 0.71941 0.72594 0.75353 0.79383 0.80043 0.81986 0.83292 0.85818 0.87027 0.89088 0.90316 0.90405 0.91590 0.92021 0.93889 0.94371 0.95559 0.96526 0.97010 0.97585 0.98291 0.98712 0.99732 1.01221 1.01784 1.03132 1.04350 1.04801 1.06253 1.07269 1.07319 1.08574 1.09273 1.10571 1.11669 1.12020 1.12374 1.13197 1.13454 1.14217 1.15873 1.16669 1.17485 1.18816 1.20312 1.21429 1.23686 1.23791 1.26073 1.26871 1.28944 1.31106 1.32911 1.34614 1.36887 1.42304 1.43329 1.46911 1.48240 1.51591 1.53286 1.77426 22.31436 22.48277 22.49600 22.51872 22.53856 22.55233 22.57500 22.59271 22.61139 22.62173 22.63154 22.64206 22.65096 22.66684 22.68546 22.69142 22.69485 22.70799 22.77776 22.81025 31.53389 31.58314 41.57334 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N N 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 -0.294973 -0.032337 -0.103985 -0.389762 -0.564112 -0.386956 0.230108 -0.393805 -0.500756 -0.039711 0.138493 0.253479 -0.087350 -0.293187 -0.392697 -0.358532 -0.330787 -0.326117 -0.326993 -0.257888 -0.229161 -0.670069 -0.670026 0.202441 0.199694 0.208729 0.239976 0.186778 0.203894 0.212690 0.205632 0.239072 0.197273 0.229396 0.213064 0.215593 0.218426 0.252730 0.205794 0.190961 0.205650 0.193169 0.261997 0.225915 0.228785 0.228365 0.209346 0.208172 0.226804 0.209136 0.207642 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C C C C C C C C C C C -0.294973 -0.032337 -0.103985 0.012373 -0.115407 0.003717 0.230108 0.024516 -0.064411 -0.039711 0.138493 0.253479 -0.087350 0.149272 0.041323 -0.105802 -0.068790 0.070638 0.071826 -0.031973 -0.000376 -0.024186 -0.026444 0.00000 1.30583653e+00 -5.60444035e-01 3.01222969e-02 2.63595918e+02 -8.61275393e-01 3.09163778e+02 -1.69761523e+01 1.17805282e+01 1.53966027e+02 -10.0098 -0.0006 -0.0005 0.0004 6.1995 6.9964 10.7929 13.8792 35.7326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9702 13.5258 35.5824 49.7590 62.5720 75.9693 81.4955 87.1268 110.2029 141.7617 153.5282 165.5709 182.5230 195.9144 215.5988 241.0179 257.6976 269.0671 280.5469 295.6267 323.0196 326.8152 336.1408 368.3107 373.2451 411.9502 435.8685 448.6735 454.0571 467.7037 475.8568 516.7522 545.4730 570.2848 574.9266 632.3153 656.2083 673.5252 728.3907 743.8708 760.3796 779.1820 791.0488 795.9882 803.2266 804.6781 826.8726 832.1016 855.7355 865.3991 886.2611 897.0578 915.1496 927.6640 954.1716 958.8006 968.7642 989.4189 994.8825 1015.9786 1030.7788 1045.2441 1062.5436 1063.0201 1069.3965 1076.2718 1084.6009 1092.2112 1097.8140 1116.6558 1121.7527 1132.6681 1148.2541 1157.8224 1166.3452 1203.4895 1204.9070 1208.9028 1232.7089 1234.0283 1252.3642 1267.0842 1272.9650 1276.6238 1289.3626 1293.3883 1309.5703 1318.5817 1329.3289 1331.1258 1340.3670 1346.8834 1352.3165 1362.6638 1367.0455 1370.5601 1385.7266 1387.3273 1389.6422 1394.8582 1420.3071 1446.1812 1458.6481 1460.0030 1460.8806 1463.0053 1463.4199 1469.0324 1469.8147 1472.9958 1477.6872 1480.6395 1484.7998 1486.3619 1489.7938 1492.5527 1550.8459 1576.8708 1620.7233 2856.2055 2864.5070 2914.4882 2955.8691 2965.5551 2966.4095 2968.3943 2973.4795 2975.6304 2980.9465 2982.1897 3014.7908 3016.9567 3025.2123 3032.8196 3035.4464 3036.9585 3051.4985 3059.5776 3068.3765 3073.1305 3074.8592 3090.7867 3091.6855 3128.3385 3142.7633 3158.5319 3169.1334 3.6530 3.8030 3.8411 3.4573 3.5752 2.7957 2.7610 2.0998 2.5037 2.7013 2.4288 2.8900 2.0821 2.1047 1.4296 2.8775 2.4574 1.9625 4.4865 2.5094 2.6664 3.2742 2.6359 2.8113 3.3309 3.3776 3.1237 4.2334 2.9746 2.3841 2.5387 2.6836 3.6790 5.3010 4.0478 5.1222 4.9405 4.7865 3.4173 2.7708 2.9016 1.4041 1.1568 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