Gaussian 09 GINC-KIMIK2021 CBGUSER 000166550 EM64L-G09RevD.01 10-Sep-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:11,23,18,19,14,20,21,17,12,7,8,6,5,13,4,15,10,9,22,16,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:49ONNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s6;s2;s5;s7s9;s4;s8;s9;s10;s12;s1s13;s14s16;s15;s15;s18;s19;s3s20s21;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s23;s23;s23;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11911.inp" -scrdir="/scratch/" chk=000166550.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 000166550 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 23 23 23 16 23 4 6 8 22 48 49 5 11 24 9 25 26 7 27 28 10 29 30 12 31 32 10 13 14 33 34 35 15 36 37 16 38 17 39 18 19 17 40 20 41 21 42 22 43 22 44 45 46 47 1.3606 1.4271 1.4717 1.4654 1.4618 1.4103 1.0114 1.0113 1.5441 1.5365 1.0996 1.509 1.097 1.0989 1.5331 1.0981 1.0936 1.5073 1.0983 1.0953 1.5307 1.0959 1.0984 1.4058 1.4056 1.4053 1.094 1.096 1.0958 1.5004 1.0947 1.0983 1.3941 1.088 1.3941 1.0878 1.3902 1.3904 1.3897 1.0846 1.3949 1.0866 1.395 1.0865 1.3949 1.0871 1.3951 1.087 1.0952 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 6 22 22 48 2 2 2 5 5 11 4 4 4 9 9 25 2 2 2 7 7 27 6 6 6 10 10 29 2 2 2 12 12 31 5 5 10 7 7 9 4 4 4 33 33 34 8 8 8 15 15 36 9 9 16 10 10 17 12 12 18 1 1 13 14 14 16 15 15 20 15 15 21 18 18 22 19 19 22 3 3 20 1 1 1 45 45 46 1 2 2 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 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 6 8 8 48 49 49 5 11 24 11 24 24 9 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 12 31 32 31 32 32 10 13 13 9 14 14 33 34 35 34 35 35 15 36 37 36 37 37 16 38 38 17 39 39 18 19 19 13 17 17 16 40 40 20 41 41 21 42 42 22 43 43 22 44 44 20 21 21 45 46 47 46 47 47 117.0757 116.3116 112.7294 112.5308 120.0325 120.0367 119.9307 116.2293 111.0084 106.499 112.2293 105.7024 104.1074 115.8567 110.859 107.3633 108.5428 108.9954 104.6156 116.9316 108.5536 110.7687 108.7721 108.6247 102.1523 113.2825 107.2041 112.5462 108.9411 109.5257 104.9195 111.0951 112.2415 109.4915 110.5117 107.3816 105.8669 121.704 119.0966 119.1929 121.5734 119.1855 119.2363 112.9832 110.646 110.2995 107.7851 107.5898 107.3167 112.1474 112.4252 110.2052 106.4534 109.5637 105.7802 120.931 120.0424 119.0265 120.9235 120.3258 118.7506 119.6769 119.6721 120.6509 120.0266 120.1134 119.86 119.855 116.2063 123.9386 119.6786 120.9716 119.3496 119.6809 120.9385 119.3805 120.0033 119.3042 120.6925 119.9892 119.3116 120.6992 120.0072 119.9956 119.9972 111.5489 107.1681 111.5443 106.9851 112.2607 106.9817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 16 16 16 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 48 48 49 49 2 2 2 11 11 11 24 24 24 2 2 2 5 5 5 24 24 24 4 4 25 25 26 26 2 2 2 27 27 27 28 28 28 6 6 29 29 30 30 2 2 2 31 31 31 32 32 32 5 5 13 13 5 5 10 10 7 7 9 9 8 8 36 36 37 37 9 9 38 38 10 10 39 39 12 12 19 19 12 12 18 18 1 1 13 13 15 15 41 41 15 15 42 42 18 18 43 43 19 19 44 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 23 23 23 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 22 22 22 22 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 13 17 45 46 47 5 11 24 5 11 24 7 27 28 7 27 28 12 31 32 12 31 32 20 21 20 21 9 25 26 9 25 26 9 25 26 33 34 35 33 34 35 33 34 35 10 13 10 13 10 13 10 29 30 10 29 30 10 29 30 9 14 9 14 9 14 15 36 37 15 36 37 15 36 37 7 14 7 14 16 38 16 38 17 39 17 39 18 19 18 19 18 19 1 17 1 17 16 40 16 40 20 41 20 41 21 42 21 42 14 40 14 40 22 43 22 43 22 44 22 44 3 21 3 21 3 20 3 20 179.9375 0.0054 -63.2333 179.9766 63.1931 -60.2035 69.6614 -177.6292 71.9101 -158.225 -45.5156 64.1438 -59.309 -170.7024 -68.0612 168.486 57.0926 164.13 -71.571 45.6924 -61.9171 62.3819 179.6453 179.9652 -0.0569 0.0682 -179.9538 74.5241 -49.7287 -163.4361 -54.7554 -179.0081 67.2844 -167.6112 68.136 -45.5714 -67.3702 53.5847 172.1735 64.5732 -174.4719 -55.8831 178.4126 -60.6324 57.9563 -60.5108 120.4243 64.9332 -114.1316 178.3204 -0.7444 -79.5039 160.2869 45.4289 43.8369 -76.3723 168.7698 154.2736 34.0644 -80.7936 60.9222 -119.8848 -179.8619 -0.6689 -65.6252 113.5679 -179.0192 61.061 -56.6731 55.707 -64.2128 178.0531 -59.3163 -179.2361 63.0299 0.0943 -179.0984 179.1582 -0.0344 179.4084 -0.7293 0.3198 -179.818 -179.4698 0.6005 -0.2577 179.8126 -89.9457 89.9996 33.3979 -146.6569 147.3444 -32.7103 179.7538 -0.314 -0.1098 179.8224 0.2673 -179.8426 -179.802 0.0882 179.9582 0.1391 0.0135 -179.8056 -179.9519 -0.0787 -0.0072 179.866 179.9513 0.0701 0.0191 -179.8621 -0.0174 -179.9597 179.8047 -0.1377 0.0048 179.971 -179.8704 0.0958 179.993 0.0151 -0.0654 179.9566 -179.9867 -0.0087 0.0476 -179.9745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 14785 LenP2D= 46061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.94D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00115 0.00278 0.00386 0.00620 0.00697 0.01020 0.01183 0.01287 0.01372 0.01539 0.01556 0.01598 0.01616 0.01969 0.02042 0.02087 0.02096 0.02102 0.02149 0.02156 0.02160 0.02170 0.02178 0.02182 0.02191 0.02194 0.02202 0.02222 0.02315 0.03122 0.04047 0.04317 0.04482 0.04648 0.04815 0.05102 0.05397 0.05428 0.05484 0.05596 0.05626 0.05653 0.06028 0.06459 0.08078 0.09062 0.09222 0.09568 0.09638 0.09873 0.10054 0.10244 0.10337 0.10686 0.12691 0.12981 0.13660 0.15058 0.15496 0.15666 0.15929 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16011 0.16032 0.16063 0.16138 0.18333 0.20691 0.21398 0.21691 0.22055 0.22168 0.22923 0.23277 0.23401 0.23691 0.24060 0.24248 0.24683 0.24831 0.24980 0.26347 0.27945 0.28936 0.29253 0.30314 0.30618 0.31276 0.32993 0.33757 0.33810 0.33829 0.33895 0.33909 0.33970 0.34051 0.34075 0.34161 0.34180 0.34213 0.34229 0.34241 0.34344 0.34372 0.34569 0.34847 0.34996 0.35056 0.35090 0.35159 0.35195 0.35222 0.35360 0.36133 0.36194 0.36960 0.39877 0.41227 0.42037 0.42212 0.42995 0.43733 0.44205 0.45705 0.45740 0.45765 0.46174 0.46362 0.46489 0.47061 0.47153 0.51665 0.54105 RFO step: Lambda=-9.03507952D-09. 1 2 3 0.00987347 0.00007148 0.00000000 0.00004501 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.65994 2.76463 2.81519 2.79719 2.79741 2.64396 1.91852 1.91850 2.97282 2.91622 2.09649 2.87862 2.09802 2.09219 2.95847 2.08972 2.09065 2.87769 2.09275 2.09854 2.94329 2.11183 2.09104 2.70527 2.66444 2.66935 2.08598 2.08572 2.08967 2.87301 2.09256 2.08882 2.67736 2.07004 2.67528 2.07339 2.68224 2.68092 2.67022 2.06738 2.66265 2.07500 2.66350 2.07441 2.69270 2.07401 2.69217 2.07395 2.09376 2.07894 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0.00011 0.00011 0.00001 0.00003 0.00002 0.00001 0.00003 0.00003 -0.00025 -0.00020 -0.00024 -0.00019 -0.00013 -0.00018 -0.00022 -0.00016 -0.00021 0.00001 0.00003 0.00001 0.00003 0.00003 0.00005 -0.00025 -0.00028 -0.00029 -0.00039 -0.00041 -0.00043 -0.00037 -0.00039 -0.00041 0.00010 0.00009 0.00014 0.00013 0.00013 0.00012 -0.00035 -0.00026 -0.00039 -0.00049 -0.00040 -0.00053 -0.00040 -0.00031 -0.00044 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00003 0.00001 0.01458 0.01489 0.01448 0.01479 0.01431 0.01461 0.00009 0.00006 0.00005 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00044 0.00043 0.00014 0.00013 -0.00035 -0.00049 -0.00007 -0.00021 -0.00009 -0.00006 -0.00005 -0.00002 -0.00006 0.00001 -0.00005 0.00002 -0.00007 -0.00007 0.00007 0.00007 -0.00004 -0.00008 -0.00012 -0.00015 0.00011 0.00015 0.00011 0.00015 2.65992 2.76463 2.81534 2.79723 2.79742 2.64396 1.91852 1.91850 2.97290 2.91620 2.09649 2.87862 2.09802 2.09218 2.95846 2.08970 2.09062 2.87769 2.09274 2.09854 2.94317 2.11190 2.09104 2.70527 2.66444 2.66933 2.08598 2.08573 2.08968 2.87307 2.09263 2.08877 2.67737 2.07004 2.67528 2.07339 2.68236 2.68081 2.67022 2.06738 2.66254 2.07503 2.66361 2.07437 2.69278 2.07402 2.69209 2.07394 2.09376 2.07894 2.09373 2.04534 2.03047 2.00650 1.99364 2.10875 2.10901 2.06542 2.00260 1.94884 1.83122 1.95206 1.84720 1.86960 2.01638 1.87830 1.88367 1.91958 1.90037 1.85899 2.03032 1.90431 1.87397 1.90037 1.89062 1.85657 1.99993 1.88795 1.89006 1.90058 1.92529 1.85417 1.96771 1.97974 1.88899 1.88765 1.88380 1.85012 2.11749 2.08313 2.08257 2.11949 2.09646 2.06723 1.95819 1.91623 1.92338 1.89560 1.86991 1.89907 1.95365 1.90419 1.87950 1.92083 1.93785 1.86511 2.11839 2.10451 2.06029 2.13729 2.07475 2.07115 2.11641 2.11905 2.04696 2.01181 2.17909 2.09229 2.06860 2.09136 2.12322 2.12631 2.08118 2.07565 2.12582 2.08012 2.07722 2.10134 2.09493 2.08690 2.10186 2.09404 2.08727 2.10947 2.10963 2.06408 1.94423 1.83649 1.94437 1.91388 1.90964 1.91395 3.13729 -0.00350 -1.07102 3.13951 1.06669 -1.10528 1.13915 -3.12473 1.29197 -2.74678 -0.72748 1.12852 -1.02895 -3.03426 -1.27413 2.85159 0.84628 2.52533 -1.60486 0.44292 -1.34483 0.80816 2.85595 -3.13852 -0.00161 0.00394 3.14085 1.35010 -0.80193 -2.80195 -0.89272 -3.04476 1.23841 -2.92287 1.20828 -0.79174 -1.18489 0.92473 3.01627 1.08608 -3.08748 -0.99594 3.10261 -1.07096 1.02058 -1.06990 2.07308 1.06022 -2.07998 3.09110 -0.04910 -1.36022 2.79944 0.79691 0.79929 -1.32424 2.95642 2.81140 0.68787 -1.31466 1.05005 -2.09074 -3.11652 0.02588 -1.08811 2.05429 -3.11792 1.03503 -0.98320 0.96194 -1.16830 3.09665 -1.03251 3.12045 1.10221 0.00309 -3.13929 -3.13989 0.00091 3.14100 -0.00062 0.00077 -3.14085 3.13899 -0.00412 -0.00182 3.13826 -1.42247 1.67577 0.69822 -2.48673 2.75967 -0.42528 3.14074 -0.00161 -0.00083 3.14001 0.00100 3.14118 -3.13908 0.00111 3.10072 -0.05097 0.00075 3.13225 -3.10094 0.04742 -0.00104 -3.13586 3.14148 0.00132 0.00072 -3.13943 -0.00131 3.13517 -3.13284 0.00365 0.00190 -3.13404 3.13673 0.00079 3.13911 0.00208 0.00260 -3.13443 -3.13939 -0.00236 -0.00343 3.13360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.054038 0.009878 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -9.316209e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 23 23 23 16 23 4 6 8 22 48 49 5 11 24 9 25 26 7 27 28 10 29 30 12 31 32 10 13 14 33 34 35 15 36 37 16 38 17 39 18 19 17 40 20 41 21 42 22 43 22 44 45 46 47 1.4076 1.463 1.4897 1.4802 1.4803 1.3991 1.0152 1.0152 1.5732 1.5432 1.1094 1.5233 1.1102 1.1071 1.5656 1.1058 1.1063 1.5228 1.1074 1.1105 1.5575 1.1175 1.1065 1.4316 1.41 1.4126 1.1039 1.1037 1.1058 1.5203 1.1073 1.1054 1.4168 1.0954 1.4157 1.0972 1.4194 1.4187 1.413 1.094 1.409 1.098 1.4095 1.0977 1.4249 1.0975 1.4246 1.0975 1.108 1.1001 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 4 6 22 22 48 2 2 2 5 5 11 4 4 4 9 9 25 2 2 2 7 7 27 6 6 6 10 10 29 2 2 2 12 12 31 5 5 10 7 7 9 4 4 4 33 33 34 8 8 8 15 15 36 9 9 16 10 10 17 12 12 18 1 1 13 14 14 16 15 15 20 15 15 21 18 18 22 19 19 22 3 3 20 1 1 1 45 45 46 1 2 2 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 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 6 8 8 48 49 49 5 11 24 11 24 24 9 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 12 31 32 31 32 32 10 13 13 9 14 14 33 34 35 34 35 35 15 36 37 36 37 37 16 38 38 17 39 39 18 19 19 13 17 17 16 40 40 20 41 41 21 42 42 22 43 43 22 44 44 20 21 21 45 46 47 46 47 47 117.1911 116.3489 114.984 114.2214 120.8231 120.837 118.3398 114.7397 111.6575 104.9243 111.8445 105.8386 107.1191 115.5297 107.6181 107.9284 109.9852 108.8818 106.5116 116.3304 109.114 107.3659 108.8824 108.3226 106.3738 114.5883 108.1697 108.2927 108.8947 110.3125 106.2363 112.727 113.4302 108.2402 108.1584 107.934 106.0066 121.3261 119.3512 119.3226 121.4392 120.1185 118.4423 112.1939 109.7909 110.203 108.609 107.1387 108.8105 111.9422 109.1032 107.6664 110.0557 111.0408 106.8656 121.3753 120.5794 118.0452 122.4586 118.8732 118.6681 121.2886 121.3857 117.2809 115.2663 124.8545 119.8792 118.5218 119.8263 121.6518 121.8289 119.2409 118.9277 121.8023 119.1835 119.0131 120.3977 120.0303 119.5714 120.4268 119.9829 119.5895 120.8662 120.87 118.2633 111.3971 105.2228 111.4044 109.6564 109.4149 109.661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 16 16 16 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 48 48 49 49 2 2 2 11 11 11 24 24 24 2 2 2 5 5 5 24 24 24 4 4 25 25 26 26 2 2 2 27 27 27 28 28 28 6 6 29 29 30 30 2 2 2 31 31 31 32 32 32 5 5 13 13 5 5 10 10 7 7 9 9 8 8 36 36 37 37 9 9 38 38 10 10 39 39 12 12 19 19 12 12 18 18 1 1 13 13 15 15 41 41 15 15 42 42 18 18 43 43 19 19 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 16 23 23 23 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 22 22 22 22 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 13 17 45 46 47 5 11 24 5 11 24 7 27 28 7 27 28 12 31 32 12 31 32 20 21 20 21 9 25 26 9 25 26 9 25 26 33 34 35 33 34 35 33 34 35 10 13 10 13 10 13 10 29 30 10 29 30 10 29 30 9 14 9 14 9 14 15 36 37 15 36 37 15 36 37 7 14 7 14 16 38 16 38 17 39 17 39 18 19 18 19 18 19 1 17 1 17 16 40 16 40 20 41 20 41 21 42 21 42 14 40 14 40 22 43 22 43 22 44 22 44 3 21 3 21 3 20 3 179.7578 -0.1984 -61.3753 179.871 61.1081 -63.3226 65.2704 -179.0326 74.0592 -157.3478 -41.6508 64.6499 -58.9688 -173.8651 -73.0514 163.3298 48.4335 144.5005 -92.1488 25.1897 -77.2074 46.1433 163.4818 -179.8475 -0.1179 0.2247 179.9544 77.3496 -45.9538 -160.5461 -51.1498 -174.4531 70.9545 -167.469 69.2276 -45.3647 -67.8745 52.9948 172.8337 62.2387 -176.892 -57.0531 177.7788 -61.3519 58.487 -61.3012 118.7773 60.7455 -119.176 177.1052 -2.8162 -77.9204 160.4119 45.6764 45.8181 -75.8496 169.4149 161.1026 39.4349 -75.3006 60.1577 -119.7955 -178.5717 1.4751 -62.3518 117.6949 -178.6235 59.3179 -56.311 55.1431 -66.9156 177.4556 -59.1352 178.8061 63.1773 0.1783 -179.8677 -179.9002 0.0538 179.9681 -0.0359 0.045 -179.959 179.8486 -0.2369 -0.106 179.8084 -82.337 95.1619 39.1749 -143.3262 157.2973 -25.2038 179.946 -0.0955 -0.0501 179.9084 0.0568 179.9778 -179.8578 0.0632 177.6329 -2.9449 0.0352 179.4574 -177.6509 2.7453 -0.0557 -179.6595 179.9988 0.0793 0.0445 -179.875 -0.0716 179.6316 -179.4956 0.2076 0.1128 -179.5633 179.7172 0.0411 179.8601 0.1236 0.1556 -179.581 -179.8802 -0.1437 -0.2028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:11,23,18,19,14,20,21,17,12,7,8,6,5,13,4,15,10,9,22,16,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:49ONNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s6;s2;s5;s7s9;s4;s8;s9;s10;s12;s1s13;s14s16;s15;s15;s18;s19;s3s20s21;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s23;s23;s23;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.836327 0.000000 13.556854 7.853597 0.000000 5.963949 1.471678 8.748311 0.000000 4.898317 2.560971 9.083498 1.544062 0.000000 6.457955 1.465424 8.410872 2.495029 3.113874 0.000000 5.675483 2.556011 8.626673 3.153419 2.988042 1.533147 0.000000 7.780224 1.461776 6.426265 2.442342 3.157360 2.434315 3.116160 0.000000 3.675337 3.281383 10.039443 2.587200 1.509018 3.145988 2.543068 4.106745 0.000000 4.168678 3.280838 9.848131 3.202876 2.546185 2.539571 1.507320 4.092738 1.405788 0.000000 5.735381 2.479535 10.107610 1.536525 2.557367 3.100525 3.937910 3.763163 3.063586 3.689822 0.000000 9.016894 2.467903 5.691504 3.778177 4.620188 2.945907 3.782315 1.530714 5.382405 5.066135 4.860606 0.000000 2.386057 4.585178 11.323363 3.658055 2.513137 4.456492 3.821527 5.455691 1.405629 2.424797 3.747748 6.771413 0.000000 3.653166 4.583739 10.985966 4.518882 3.824242 3.611468 2.512543 5.434273 2.425077 1.405329 4.732493 6.270099 2.777766 0.000000 10.101558 3.802461 4.191089 4.939951 5.584596 4.330435 4.885377 2.515155 6.451422 6.179214 6.168108 1.500415 7.828436 7.381212 0.000000 1.360606 5.585216 12.315152 4.849101 3.805161 5.136699 4.314898 6.514902 2.435970 2.808083 4.775966 7.703434 1.394138 2.409046 8.797674 0.000000 2.383196 5.584697 12.161272 5.199612 4.316977 4.793304 3.804039 6.505975 2.808531 2.435594 5.195084 7.488173 2.409132 1.394110 8.602113 1.389652 0.000000 10.311031 4.616935 3.705237 5.741437 6.087632 4.851900 5.017363 3.333954 6.777749 6.352157 7.061542 2.499870 8.141072 7.431617 1.390195 8.998767 8.686221 0.000000 11.077492 4.605088 3.705225 5.573109 6.345721 5.397892 6.104154 3.334501 7.404982 7.309293 6.736519 2.499959 8.739088 8.577814 1.390371 9.813670 9.742244 2.415899 0.000000 11.469337 5.920537 2.429479 6.952345 7.222288 6.234169 6.326079 4.557948 7.978202 7.611925 8.320253 3.781740 9.304585 8.676708 2.408084 10.184078 9.902864 1.394941 2.789742 0.000000 12.163121 5.911390 2.429458 6.814039 7.441180 6.668063 7.218614 4.558432 8.517581 8.427313 8.046275 3.781936 9.832169 9.676688 2.408343 10.910917 10.841156 2.789923 1.395033 2.416152 0.000000 12.343275 6.470483 1.410289 7.420815 7.830500 7.023260 7.313431 5.060329 8.772493 8.560125 8.755876 4.281215 10.088189 9.720563 2.780800 11.079239 10.913568 2.416127 2.416156 1.394916 1.395056 0.000000 1.427055 7.902023 14.574680 7.173022 6.161120 7.320386 6.446304 8.872298 4.813328 4.986268 6.889447 10.005181 3.670294 4.102140 11.110034 2.378087 2.708229 11.232703 12.166194 12.402096 13.253595 13.362361 0.000000 6.725790 2.072234 8.421534 1.099610 2.124216 3.395108 4.106699 2.540466 3.467205 4.223900 2.096113 3.890213 4.410192 5.562681 4.853583 5.701744 6.185520 5.782289 5.227964 6.871692 6.412243 7.145698 8.009980 0.000000 5.498764 2.779722 8.250267 2.189485 1.097019 3.355592 2.998451 2.849091 2.129196 2.863709 3.509934 4.310075 3.177051 4.164017 5.033983 4.386774 4.782089 5.374668 5.824391 6.413114 6.794504 7.054522 6.719093 2.519179 0.000000 4.805123 3.443787 9.668860 2.145783 1.098881 4.151478 4.066951 3.976391 2.136389 3.432624 2.826578 5.487594 2.557279 4.560950 6.367039 3.950530 4.768875 6.922061 6.974867 7.972348 8.018262 8.470317 6.175190 2.318052 1.737631 0.000000 6.144712 2.092223 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9.147954 10.060215 10.209831 10.649634 4.010531 4.440518 3.496494 2.318850 5.197919 6.352726 5.592666 5.011485 5.948107 5.916722 3.752811 4.979688 3.467022 7.733129 7.694941 0.000000 4.657619 5.085093 11.540654 5.279843 4.739002 3.891411 2.729862 5.943841 3.436976 2.167002 5.436297 6.870058 3.892041 1.097189 7.966500 3.421408 2.167570 7.981852 9.219041 9.199944 10.301650 10.312140 4.956582 6.353855 4.978295 5.576296 3.783586 4.411904 2.311717 3.472170 5.580587 6.721972 4.595107 6.168764 6.034767 6.410564 7.432810 4.987137 0.000000 2.800488 6.664034 13.509252 6.321670 5.471732 5.773268 4.721708 7.671278 3.948682 3.459908 6.157305 8.829974 3.452002 2.177545 9.962236 2.194510 1.094009 10.094888 11.091586 11.282369 12.190743 12.297076 2.594728 7.335743 5.949720 5.908397 5.465910 6.542168 4.667405 5.376929 7.381171 8.221009 5.267900 7.050320 6.350469 8.547063 9.284544 4.342985 2.486226 0.000000 10.306106 4.536333 4.618653 5.786722 6.143236 4.602441 4.802112 3.374627 6.746200 6.207312 7.043788 2.767041 8.130424 7.252743 2.177838 8.952163 8.571219 1.098044 3.422744 2.165122 3.910711 3.446458 11.289312 5.916133 5.408173 7.034147 5.622926 3.968505 4.936321 4.105100 2.865980 4.004565 7.281940 7.118020 7.938565 2.574147 3.785521 8.721220 7.184028 9.391646 0.000000 11.238288 4.659981 4.619516 5.376843 6.361653 5.764867 6.751847 3.575087 7.620338 7.777194 6.384583 2.767152 8.860641 9.132528 2.176327 10.074619 10.205461 3.422191 1.097730 3.911125 2.166198 3.447108 12.513851 4.756842 5.955149 6.797208 6.477089 5.512123 7.413552 6.322814 4.200413 3.184014 7.170582 6.027755 7.000429 3.707862 2.481854 9.020407 9.468657 11.222287 4.335899 0.000000 12.303923 6.735285 2.695637 7.812609 8.038718 7.014762 7.104915 5.367936 8.796367 8.404813 9.185250 4.738532 10.120490 9.457553 3.460608 11.008215 10.714333 2.176626 3.910929 1.097520 3.443374 2.185979 13.324918 7.708560 7.139532 8.768550 8.060487 6.445268 7.264880 6.246837 4.835636 5.613484 9.555435 9.254335 9.974038 4.838441 5.585739 10.596212 9.416015 11.537456 2.489430 5.008611 0.000000 13.101167 6.821210 2.695733 7.515074 8.210545 7.831466 8.552033 5.498480 9.489082 9.629963 8.689832 4.738996 10.721544 10.974098 3.459717 11.945765 12.069767 3.910192 2.176496 3.443510 1.097489 2.185895 14.384608 6.857794 7.567252 8.582120 8.681756 7.500059 9.139651 7.891993 5.733926 5.060685 9.472378 8.442353 9.243868 5.528365 4.795186 10.848184 11.265739 13.079772 5.008154 2.490349 4.355349 0.000000 2.133223 8.331336 14.955325 7.660630 6.532342 7.717999 6.639055 9.266531 5.145185 5.210072 7.487478 10.599418 4.090376 4.230161 11.644112 2.774237 2.875129 11.793360 12.656396 12.886224 13.688098 13.812716 1.107970 8.516763 7.007139 6.597965 7.472483 8.604410 6.780769 7.090737 8.944214 9.604504 6.758225 8.485580 7.352480 10.482917 11.044991 4.506981 4.753040 2.390633 11.172384 12.748133 13.134624 14.507436 0.000000 2.048366 8.907646 15.856165 7.998332 6.958548 8.489275 7.645642 9.948989 5.734775 6.136571 7.582550 11.326908 4.433811 5.367363 12.437305 3.329985 3.960792 12.759832 13.328326 13.880352 14.409958 14.687181 1.100130 8.749127 7.610286 6.781963 8.121829 9.468973 7.950116 8.151654 9.786164 10.152874 6.929089 8.548285 7.208428 11.317798 11.630905 4.480754 6.053273 3.688367 12.245439 13.282297 14.237314 15.145406 1.804969 0.000000 2.133303 8.063240 15.313852 7.362576 6.534211 7.419590 6.635129 9.214662 5.145077 5.207147 6.839024 10.461377 4.091644 4.225104 11.670628 2.772438 2.869015 11.986630 12.663394 13.192542 13.816402 14.081955 1.107955 8.260446 7.239924 6.615843 6.928147 8.318124 6.782331 7.318838 9.092622 9.586915 5.996558 7.723241 6.679071 10.308417 10.750230 4.510887 4.747396 2.381435 11.395328 12.635108 13.547361 14.612833 1.808665 1.805007 0.000000 14.475782 8.535792 1.015237 9.319558 9.748419 9.334961 9.761918 7.088988 10.906002 10.910272 10.643014 6.377611 12.151745 12.169198 4.876470 13.294097 13.310511 4.562745 4.073923 3.378332 2.673424 2.108053 15.693646 8.780046 8.914612 10.174095 10.305913 8.910705 10.203884 8.933901 6.969885 6.793917 11.327231 10.529316 11.233746 6.952210 6.738924 12.346377 12.352588 14.265051 5.512356 4.778592 3.707730 2.480684 15.660165 16.486236 15.992045 0.000000 14.192419 8.508275 1.015228 9.416690 9.690443 9.071171 9.285510 7.048627 10.670551 10.496750 10.808048 6.377551 11.943106 11.648080 4.876814 12.965544 12.837316 4.073728 4.563366 2.673752 3.378180 2.108185 15.314041 9.057811 8.771692 10.236973 10.101839 8.573982 9.581487 8.396293 6.691374 6.965278 11.354925 10.798903 11.480738 6.743345 6.978577 12.257888 11.716073 13.721593 4.777776 5.513223 2.480725 3.707828 15.166848 16.158478 15.611559 1.743542 0.000000 0.7318226 0.0820019 0.0799806 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= 261 262 262 263 264 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 14604 LenP2D= 45288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.59D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 262 263 263 263 263 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -960.693677766964 -960.841041974129 -0.147364207165 -961.092268805631 -0.251226831501 -961.093040339774 -0.000771534143 -961.120378410225 -0.027338070451 -961.120904600947 -0.000526190722 -961.120933343504 -0.000028742557 -961.120939267599 -0.000005924096 -961.120965527750 -0.000026260150 -961.120965424864 0.000000102886 -961.120966070852 -0.000000645988 -961.120966209665 -0.000000138813 -961.120966231428 -0.000000021763 -961.120966231764 -0.000000000336 -961.120966231845 -0.000000000081 -961.120966231813 0.000000000032 -961.120966232 16 9.575138038568e+02 -5.914239787305e+03 2.156657129358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.58938106e-01 7.57765715e-01 -5.21278889e-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 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 0.016997838 -0.017399781 -0.028512643 -0.004555268 -0.003435013 0.001525526 0.007878808 -0.003425119 0.003765214 0.003735081 -0.012163600 0.003514409 0.005885475 0.002116926 -0.004799949 0.005763170 -0.007193823 0.007839280 0.005820680 0.005966019 0.003637746 -0.004275878 -0.006839557 0.006530533 0.006374252 -0.005453528 -0.008183406 -0.004800972 0.010133689 0.010593398 0.002401801 -0.000630804 0.000717249 -0.006944176 0.002773480 0.004610386 -0.005107837 -0.007989714 -0.007993476 -0.006278966 -0.003069107 -0.001405655 0.021367757 -0.011533119 0.010793872 -0.004728870 0.006932430 0.010535554 -0.004482167 0.013712622 0.019770335 -0.005874081 0.010554101 -0.003710263 -0.010775765 -0.003164078 -0.006225966 0.009245327 0.015364977 0.004132398 -0.001981862 -0.018094693 -0.001874433 -0.030962856 0.013007433 -0.014491399 0.018837725 0.001686913 -0.003584444 -0.008009552 -0.000551323 -0.003552054 -0.009214493 0.003951910 -0.000808465 0.003075075 -0.002978316 -0.003766719 0.007314955 -0.002784114 -0.000363860 -0.009786605 -0.000164948 0.000535396 0.001511404 0.004305415 0.004435658 -0.009003805 0.000313688 -0.005767432 -0.002263900 0.013677702 -0.005387439 -0.000067932 -0.004993817 -0.003807391 0.004607090 0.003619043 0.003398529 -0.004916089 -0.002096926 0.002527554 0.004926467 -0.001701278 -0.004939140 0.007256883 0.003587938 0.003681049 0.003571442 -0.006467588 -0.000040699 0.001668882 -0.002741794 -0.003963432 -0.002904707 0.002884202 0.004472173 0.007025538 0.001099678 -0.000736862 0.005354665 0.002900267 0.003264821 0.002279272 -0.006261131 0.001515506 -0.002976779 0.006530752 -0.001067453 -0.006142028 -0.002800020 -0.002727700 -0.002463433 0.007984898 0.004529261 0.002286927 -0.003420240 -0.005244844 -0.000908136 0.001728895 0.009240897 -0.003292046 -0.000067254 -0.001527927 -0.002468312 0.002587708 -0.001083692 0.030962856 0.007636539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -961.141141833575 -961.141294397019 -0.000152563444 -961.141445976261 -0.000151579242 -961.141446347199 -0.000000370938 -961.141446470670 -0.000000123471 -961.141446600617 -0.000000129947 -961.141446618488 -0.000000017871 -961.141446619158 -0.000000000669 -961.141446619258 -0.000000000100 -961.141446619239 0.000000000019 -961.141446619 10 9.561077879767e+02 -5.845096208743e+03 2.122984909519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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= 39903 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784039 -14.000222 -13.972672 -9.953345 -9.945324 -9.941089 -9.921019 -9.909149 -9.908115 -9.903795 -9.897185 -9.896506 -9.896112 -9.891348 -9.891157 -9.890673 -9.890061 -9.889753 -9.889382 -9.888787 -9.887747 -9.882510 -9.869422 -0.958916 -0.831404 -0.827113 -0.770599 -0.753381 -0.707616 -0.701345 -0.684653 -0.669710 -0.661927 -0.649179 -0.626464 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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 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 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 1.13233 0.85936 0.94518 0.90198 0.96083 1.25359 1.21400 0.15401 0.43465 0.41460 1.15931 0.83100 0.82213 0.73092 0.92866 1.11840 0.98661 0.09031 0.27461 0.11105 1.15902 0.83143 0.80906 0.75498 1.02063 0.98077 1.15555 0.29396 0.21983 0.47244 1.17442 0.81409 0.73216 0.57595 0.86796 0.85655 0.84040 0.08419 0.07058 0.06733 1.17427 0.81408 0.71950 0.71062 0.89131 0.89128 0.89091 0.15365 0.16888 0.17751 1.17433 0.81417 0.72990 0.65105 0.91967 0.85634 0.85237 0.18565 0.11215 0.14372 1.17426 0.81411 0.71940 0.69456 0.88006 0.88517 0.90993 0.15396 0.14703 0.20219 1.17437 0.81415 0.73471 0.62167 0.80651 0.92100 0.89079 0.03399 0.22031 0.15181 1.17440 0.81383 0.75362 0.42358 0.90703 0.81225 0.85882 -0.11170 0.04833 -0.09820 1.17436 0.81387 0.75044 0.41837 0.89976 0.82846 0.86330 -0.09216 0.03282 -0.08470 1.17423 0.81426 0.72364 0.70625 0.90621 0.89449 0.91122 0.18603 0.20194 0.21830 1.17427 0.81410 0.72177 0.69419 0.85683 0.92611 0.88950 0.08362 0.25213 0.17019 1.17432 0.81398 0.74621 0.57448 0.90728 0.84142 0.88872 0.14126 0.25557 0.25316 1.17439 0.81398 0.74970 0.57055 0.91084 0.82513 0.87574 0.08797 0.23009 0.22115 1.17436 0.81403 0.74947 0.39440 0.87196 0.89987 0.81959 -0.06852 -0.27130 0.08567 1.17447 0.81399 0.77505 0.32055 0.79643 0.86066 0.87218 -0.06506 0.09520 0.02496 1.17431 0.81412 0.74365 0.54078 0.92851 0.84401 0.86802 0.11327 0.22185 0.13661 1.17440 0.81403 0.75126 0.55210 0.88056 0.91781 0.80972 0.16646 0.09592 0.23786 1.17441 0.81404 0.75207 0.55091 0.87691 0.92775 0.80197 0.11026 0.20740 0.20051 1.17432 0.81415 0.74330 0.53627 0.88412 0.91206 0.83663 0.14605 0.15318 0.21621 1.17432 0.81416 0.74344 0.53466 0.89616 0.89217 0.84433 0.20057 0.06189 0.25155 1.17444 0.81413 0.76815 0.31819 0.81982 0.92837 0.80599 -0.01551 -0.18889 0.09592 1.17435 0.81432 0.74805 0.68479 0.77908 0.91874 0.93715 0.11766 0.17161 0.19114 0.51964 0.27118 0.51177 0.26952 0.51447 0.27248 0.51623 0.25539 0.51807 0.27675 0.51411 0.27785 0.51134 0.27838 0.51549 0.29004 0.51653 0.26170 0.51143 0.25850 0.50980 0.26002 0.51000 0.28208 0.51468 0.28434 0.51243 0.26845 0.51320 0.23115 0.51743 0.25421 0.51597 0.24551 0.51696 0.25859 0.51687 0.25591 0.51577 0.27350 0.51571 0.27342 0.51184 0.26944 0.51333 0.24455 0.51188 0.26964 0.49630 0.20267 0.49632 0.20278 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 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 -0.270548 -0.053019 -0.697673 -0.083617 -0.592013 -0.439369 -0.580670 -0.369318 0.418043 0.395493 -0.736581 -0.582720 -0.596397 -0.459539 0.530458 0.331579 -0.385127 -0.400117 -0.416203 -0.416286 -0.413232 0.479380 -0.536882 0.209170 0.218706 0.213052 0.228381 0.205179 0.208040 0.210282 0.194468 0.221767 0.230064 0.230181 0.207921 0.200982 0.219119 0.255653 0.228356 0.238513 0.224452 0.227221 0.210736 0.210878 0.218713 0.242124 0.218482 0.301026 0.300891 0.00000 -3.84046816e-01 7.19309465e-01 -1.33112347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9761 1.8283 -0.3383 2.1000 -98.8813 -132.1036 -138.3938 -0.5911 17.6451 5.6343 24.2449 -8.9774 -15.2676 -0.5911 17.6451 5.6343 -74.9055 21.0640 0.2583 -39.7475 120.8044 -83.4478 -10.2787 4.1227 -6.3955 10.5002 -11246.9528 -1311.0339 -903.4126 -97.3738 1034.8700 -132.8171 -11.2205 -35.3447 2.8573 -2484.8809 -2719.2873 -365.0601 -33.4512 22.6800 -11.3772 0 -961.1414466 4.429E-9 3.908E-6 18.0255055,-6.6744428,-11.3510627,-0.4394975,13.1187088,4.1889613 C01 [X(C20H26N2O1)] -0.3840468 0.7193095 -0.1331123 @ -0.000005459 0.000014513 0.000005593 0.000008577 -0.000001423 0.000002199 0.000004075 0.000003440 -0.000001918 -0.000000243 -0.000003019 0.000001342 0.000004264 0.000004503 -0.000001599 -0.000000874 -0.000000160 0.000003280 -0.000001210 0.000003248 -0.000000442 -0.000015589 0.000000728 0.000002622 0.000001701 -0.000004137 -0.000004708 0.000000684 0.000000624 0.000005635 -0.000003381 -0.000004847 -0.000003750 0.000008174 0.000003129 -0.000007610 -0.000004133 -0.000003790 0.000004097 -0.000001071 -0.000003904 0.000001243 -0.000003630 -0.000005424 -0.000000296 0.000015054 -0.000011419 0.000000393 -0.000002826 0.000000838 0.000003556 -0.000000789 0.000005209 -0.000006317 -0.000000780 0.000001933 0.000002878 0.000005290 0.000002877 -0.000000281 -0.000000380 0.000002118 -0.000005190 -0.000002962 0.000003274 -0.000004431 -0.000004786 -0.000015337 0.000000277 -0.000000487 0.000002388 -0.000000230 0.000000273 -0.000001006 0.000000809 -0.000000306 -0.000000206 0.000000452 -0.000000606 -0.000000112 -0.000000237 -0.000001818 -0.000001418 -0.000000067 -0.000000286 -0.000000411 0.000001004 0.000000517 -0.000001153 0.000001474 0.000000198 -0.000000168 0.000001724 0.000000311 0.000003054 -0.000003582 -0.000001820 -0.000000484 0.000000692 -0.000001265 -0.000000661 0.000000162 0.000000187 -0.000000845 0.000001348 -0.000002412 -0.000000167 -0.000000198 -0.000002319 -0.000000249 -0.000002343 0.000000995 -0.000001378 0.000001595 0.000000048 -0.000001254 0.000002229 0.000001760 -0.000003173 0.000002412 0.000003166 0.000002788 -0.000003384 -0.000001738 0.000001789 -0.000002213 0.000000862 0.000002988 -0.000002512 0.000000239 0.000003832 -0.000003820 0.000002979 -0.000000957 0.000003958 0.000001055 -0.000003382 0.000004875 -0.000000394 -0.000001024 0.000005895 -0.000000432 0.000004239 -0.000002636 0.000001587 0.000003996 -0.000003977 284.2267999999998 AuxInfo=1/0/N:11,23,18,19,14,20,21,17,12,7,8,6,5,13,4,15,10,9,22,16,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:49ONNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s6;s2;s5;s7s9;s4;s8;s9;s10;s12;s1s13;s14s16;s15;s15;s18;s19;s3s20s21;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s23;s23;s23;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000166550 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:11,23,18,19,14,20,21,17,12,7,8,6,5,13,4,15,10,9,22,16,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:49ONNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s6;s2;s5;s7s9;s4;s8;s9;s10;s12;s1s13;s14s16;s15;s15;s18;s19;s3s20s21;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s23;s23;s23;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12905.inp" -scrdir="/scratch/" chk=000166550-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 000166550 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000364 0.000071 0.049718 0.020491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.976437e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1804.8620578724 282 656 282 84 84 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:11,23,18,19,14,20,21,17,12,7,8,6,5,13,4,15,10,9,22,16,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:49ONNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s6;s2;s5;s7s9;s4;s8;s9;s10;s12;s1s13;s14s16;s15;s15;s18;s19;s3s20s21;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s23;s23;s23;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.903424 0.000000 13.858155 7.966796 0.000000 5.983538 1.489733 8.833481 0.000000 4.913019 2.579858 9.212352 1.573151 0.000000 6.577482 1.480208 8.653172 2.523439 3.157125 0.000000 5.775217 2.587989 9.002241 3.191980 3.017834 1.565557 0.000000 7.915028 1.480329 6.507780 2.504706 3.237302 2.486025 3.228939 0.000000 3.702135 3.323506 10.283649 2.619319 1.523301 3.212439 2.577301 4.219050 0.000000 4.252441 3.326223 10.193490 3.243423 2.576310 2.598826 1.522808 4.215101 1.431568 0.000000 5.699598 2.509510 10.188583 1.543195 2.581256 3.098822 3.924111 3.823108 3.054947 3.671911 0.000000 9.314495 2.529580 5.797434 3.794307 4.752434 3.203088 4.201240 1.557521 5.638701 5.426411 4.842619 0.000000 2.385579 4.628043 11.557250 3.683912 2.532583 4.525506 3.859887 5.566881 1.409962 2.452420 3.732626 7.007026 0.000000 3.758577 4.638490 11.410038 4.555917 3.854472 3.682402 2.544213 5.568968 2.443548 1.412558 4.696856 6.680798 2.794858 0.000000 10.410695 3.870337 4.277788 4.979107 5.721153 4.559380 5.285545 2.550873 6.709395 6.536644 6.181393 1.520333 8.072186 7.800060 0.000000 1.407580 5.653555 12.643054 4.895137 3.849039 5.228482 4.371477 6.657101 2.464833 2.848943 4.761932 8.019630 1.416795 2.431293 9.126449 0.000000 2.500248 5.667550 12.583633 5.262350 4.377806 4.892415 3.864166 6.667460 2.854891 2.479115 5.183820 7.886873 2.449199 1.415698 9.015070 1.413020 0.000000 10.772311 4.677634 3.740759 5.839934 6.309357 5.060211 5.445485 3.339722 7.129492 6.781917 7.131059 2.562711 8.505111 7.940026 1.419380 9.453700 9.210710 0.000000 11.282704 4.746118 3.741234 5.618012 6.430726 5.687721 6.500518 3.455581 7.607218 7.634301 6.776361 2.563327 8.904897 8.959813 1.418681 10.066587 10.100085 2.423472 0.000000 11.899916 5.992864 2.456326 7.051018 7.418644 6.438619 6.719388 4.584986 8.298501 8.009474 8.399167 3.865714 9.638401 9.157965 2.471722 10.610999 10.402221 1.409012 2.813450 0.000000 12.368551 6.047289 2.456123 6.867026 7.523521 6.947436 7.607576 4.671103 8.716534 8.749880 8.097780 3.866228 9.996640 10.063298 2.471184 11.165938 11.204882 2.812751 1.409462 2.445906 0.000000 12.673711 6.601124 1.399122 7.521735 7.985458 7.290598 7.722245 5.156809 9.046499 8.936031 8.849434 4.398363 10.350894 10.171599 2.878669 11.434712 11.361656 2.459169 2.459670 1.424917 1.424632 0.000000 1.462981 8.060389 15.031000 7.267167 6.246175 7.539255 6.645640 9.103739 4.912866 5.156313 6.910659 10.443837 3.722421 4.301028 11.565004 2.450224 2.887123 11.846720 12.516768 12.988106 13.608084 13.846254 0.000000 6.743111 2.073983 8.395847 1.109414 2.158303 3.415947 4.149429 2.561906 3.508007 4.273412 2.149456 3.763846 4.448533 5.610559 4.759767 5.760523 6.261180 5.763247 5.129740 6.860572 6.333075 7.127647 8.096002 0.000000 5.582548 2.715475 8.347563 2.182810 1.110224 3.326435 2.985212 2.850290 2.170041 2.888563 3.515083 4.402896 3.252274 4.207286 5.137546 4.483595 4.877926 5.565031 5.870500 6.578321 6.841452 7.174650 6.873189 2.520031 0.000000 4.793759 3.473669 9.718219 2.184684 1.107139 4.208190 4.104995 4.046006 2.153547 3.470856 2.892677 5.555085 2.579690 4.596557 6.435235 3.995717 4.833309 7.093659 6.964999 8.115311 8.002506 8.546749 6.220243 2.362816 1.776805 0.000000 6.298695 2.117984 9.653001 2.775485 3.527346 1.105832 2.189608 3.408458 3.339877 2.744321 2.750007 4.023151 4.452764 3.575045 5.471901 5.013056 4.653706 6.067853 6.527183 7.462377 7.844164 8.274327 7.185392 3.749768 3.990957 4.475504 0.000000 7.596296 2.095833 8.190740 3.436411 4.164928 1.106323 2.182634 2.625136 4.269605 3.501336 4.023987 2.788729 5.595335 4.439842 4.103561 6.226305 5.745702 4.502794 5.334746 5.903765 6.566392 6.828207 8.485853 4.167823 4.166575 5.220273 1.771039 0.000000 6.227978 3.476937 9.382692 4.237639 4.105770 2.181437 1.107436 4.034112 3.472084 2.153505 4.821071 4.729109 4.605783 2.596243 5.762489 4.830301 4.011591 5.741733 7.076541 7.000855 8.141556 8.128091 6.893504 5.204421 4.047313 5.178627 2.609781 2.367445 0.000000 6.246922 2.743221 8.156864 3.381863 3.009272 2.185302 1.110500 2.861492 2.906016 2.173990 4.462644 3.914051 4.223954 3.257239 4.737354 4.877209 4.496746 4.736562 5.947596 5.912861 6.929995 6.933453 7.185060 4.141801 2.568324 4.064903 3.088258 2.601719 1.774072 0.000000 7.773444 2.180796 6.287007 3.082383 3.298770 2.714122 2.900142 1.117534 4.107107 3.960443 4.500274 2.181660 5.472683 5.264916 2.743127 6.485075 6.406985 3.043133 3.813289 4.223969 4.813916 5.002228 8.911077 3.280065 2.610670 4.171960 3.782132 2.821704 3.634249 2.190842 0.000000 8.104643 2.107416 6.334733 2.528028 3.212865 3.401621 4.070365 1.106533 4.489259 4.806990 3.913884 2.170636 5.719502 6.210914 2.767060 6.949889 7.169113 3.709134 3.235959 4.746995 4.384060 5.046828 9.390104 2.118492 2.788271 3.754802 4.214327 3.686657 4.982012 3.633187 1.776309 0.000000 5.111319 2.862796 10.800167 2.210630 2.875093 2.891993 3.542054 4.306896 2.765901 3.112670 1.103853 5.296562 3.356853 3.905543 6.705403 4.120524 4.366639 7.525341 7.466321 8.849271 8.799078 9.442430 6.188082 3.092511 3.843143 3.344946 2.254693 3.854697 4.290808 4.304650 4.835498 4.622136 0.000000 6.721536 2.710949 10.122410 2.180149 3.535593 3.380691 4.533162 3.960819 4.099320 4.542123 1.103718 4.661759 4.824555 5.549050 6.042901 5.795343 6.122427 7.124179 6.538691 8.401077 7.906357 8.766925 7.881605 2.485967 4.343166 3.856248 2.947764 4.084685 5.341314 5.085538 4.828808 4.055497 1.792833 0.000000 5.395536 3.459815 10.835549 2.186989 2.804131 4.130103 4.759795 4.633124 3.304963 4.236414 1.105809 5.744200 3.605898 5.170112 6.991751 4.690265 5.386870 7.966962 7.460388 9.172963 8.732899 9.536927 6.673574 2.474026 3.829706 2.680535 3.794574 5.097498 5.696534 5.232236 5.268720 4.515956 1.777841 1.796686 0.000000 9.356951 2.776746 6.278739 4.226638 5.140576 2.907046 3.896935 2.186536 5.758654 5.274835 5.126745 1.107334 7.150819 6.389487 2.166166 8.007809 7.684689 2.748095 3.396092 4.128001 4.589039 4.902902 10.375280 4.450567 4.842482 6.068327 3.686807 2.152011 4.183619 3.744193 2.548693 3.084857 5.365713 4.943676 6.133141 0.000000 9.626917 2.730175 6.290083 3.839142 5.068904 3.578429 4.834145 2.166242 6.028051 5.935476 4.635633 1.105354 7.331542 7.191628 2.177139 8.383321 8.330906 3.448170 2.706404 4.631353 4.103990 4.914205 10.785794 3.668439 4.912994 5.768049 4.161109 3.235717 5.404689 4.723957 3.081334 2.491250 5.194315 4.220524 5.507568 1.777140 0.000000 2.551051 5.088275 11.823098 3.901340 2.741030 5.258876 4.754774 5.962761 2.181606 3.452730 3.895009 7.449402 1.095417 3.889998 8.459531 2.160238 3.428119 8.982760 9.147954 10.060215 10.209832 10.649634 4.010531 4.440518 3.496494 2.318850 5.197919 6.352725 5.592666 5.011485 5.948107 5.916722 3.752811 4.979689 3.467022 7.733128 7.694941 0.000000 4.657619 5.085093 11.540654 5.279843 4.739001 3.891411 2.729863 5.943841 3.436976 2.167002 5.436297 6.870059 3.892041 1.097189 7.966501 3.421407 2.167569 7.981853 9.219041 9.199944 10.301650 10.312141 4.956582 6.353855 4.978295 5.576296 3.783586 4.411904 2.311718 3.472170 5.580587 6.721972 4.595107 6.168764 6.034767 6.410563 7.432811 4.987137 0.000000 2.800488 6.664034 13.509252 6.321671 5.471732 5.773268 4.721709 7.671278 3.948682 3.459907 6.157305 8.829975 3.452002 2.177545 9.962236 2.194510 1.094009 10.094889 11.091586 11.282368 12.190743 12.297076 2.594727 7.335744 5.949721 5.908396 5.465910 6.542167 4.667406 5.376928 7.381171 8.221009 5.267900 7.050321 6.350469 8.547063 9.284544 4.342985 2.486225 0.000000 10.306106 4.536334 4.618654 5.786722 6.143236 4.602441 4.802112 3.374628 6.746200 6.207313 7.043788 2.767041 8.130424 7.252744 2.177839 8.952163 8.571219 1.098044 3.422744 2.165122 3.910712 3.446458 11.289312 5.916134 5.408173 7.034148 5.622926 3.968506 4.936321 4.105100 2.865981 4.004565 7.281941 7.118020 7.938566 2.574147 3.785522 8.721220 7.184029 9.391646 0.000000 11.238288 4.659982 4.619516 5.376843 6.361653 5.764867 6.751847 3.575087 7.620338 7.777194 6.384583 2.767152 8.860641 9.132528 2.176327 10.074619 10.205461 3.422191 1.097730 3.911125 2.166198 3.447107 12.513851 4.756842 5.955149 6.797209 6.477089 5.512123 7.413552 6.322814 4.200413 3.184014 7.170583 6.027755 7.000430 3.707862 2.481854 9.020407 9.468658 11.222287 4.335899 0.000000 12.303923 6.735285 2.695636 7.812609 8.038718 7.014762 7.104915 5.367936 8.796367 8.404814 9.185249 4.738531 10.120490 9.457553 3.460608 11.008215 10.714333 2.176626 3.910929 1.097520 3.443373 2.185979 13.324919 7.708561 7.139532 8.768550 8.060487 6.445268 7.264880 6.246838 4.835636 5.613485 9.555435 9.254336 9.974039 4.838442 5.585739 10.596212 9.416016 11.537456 2.489430 5.008610 0.000000 13.101167 6.821211 2.695733 7.515074 8.210545 7.831466 8.552034 5.498480 9.489082 9.629964 8.689832 4.738996 10.721545 10.974099 3.459717 11.945766 12.069767 3.910193 2.176496 3.443511 1.097490 2.185896 14.384608 6.857795 7.567252 8.582121 8.681756 7.500059 9.139652 7.891994 5.733927 5.060686 9.472379 8.442353 9.243869 5.528365 4.795186 10.848185 11.265739 13.079772 5.008155 2.490349 4.355350 0.000000 2.133224 8.331336 14.955325 7.660631 6.532342 7.718000 6.639056 9.266531 5.145186 5.210071 7.487478 10.599419 4.090377 4.230162 11.644113 2.774238 2.875130 11.793361 12.656397 12.886224 13.688099 13.812717 1.107969 8.516763 7.007139 6.597965 7.472484 8.604410 6.780770 7.090737 8.944214 9.604504 6.758225 8.485580 7.352480 10.482917 11.044992 4.506981 4.753041 2.390634 11.172385 12.748133 13.134624 14.507437 0.000000 2.048367 8.907646 15.856166 7.998332 6.958548 8.489276 7.645643 9.948989 5.734776 6.136571 7.582551 11.326909 4.433812 5.367363 12.437306 3.329985 3.960792 12.759832 13.328327 13.880352 14.409959 14.687182 1.100130 8.749127 7.610286 6.781963 8.121829 9.468973 7.950116 8.151654 9.786164 10.152874 6.929089 8.548286 7.208429 11.317797 11.630906 4.480754 6.053273 3.688367 12.245439 13.282297 14.237314 15.145407 1.804968 0.000000 2.133303 8.063239 15.313852 7.362576 6.534210 7.419591 6.635129 9.214661 5.145077 5.207146 6.839024 10.461378 4.091644 4.225104 11.670628 2.772438 2.869015 11.986630 12.663393 13.192542 13.816402 14.081954 1.107954 8.260446 7.239925 6.615843 6.928147 8.318124 6.782331 7.318837 9.092622 9.586915 5.996558 7.723242 6.679071 10.308417 10.750231 4.510887 4.747395 2.381435 11.395328 12.635108 13.547361 14.612834 1.808665 1.805007 0.000000 14.475781 8.535792 1.015236 9.319557 9.748418 9.334961 9.761917 7.088988 10.906001 10.910272 10.643013 6.377610 12.151744 12.169197 4.876469 13.294096 13.310510 4.562745 4.073923 3.378332 2.673424 2.108052 15.693645 8.780046 8.914611 10.174094 10.305912 8.910705 10.203884 8.933901 6.969885 6.793916 11.327231 10.529315 11.233746 6.952209 6.738923 12.346377 12.352588 14.265051 5.512356 4.778592 3.707729 2.480684 15.660165 16.486236 15.992044 0.000000 14.192419 8.508276 1.015228 9.416690 9.690443 9.071171 9.285510 7.048628 10.670550 10.496751 10.808048 6.377551 11.943106 11.648080 4.876814 12.965544 12.837316 4.073727 4.563366 2.673752 3.378179 2.108185 15.314041 9.057811 8.771692 10.236974 10.101838 8.573982 9.581487 8.396293 6.691374 6.965278 11.354925 10.798903 11.480738 6.743345 6.978577 12.257888 11.716073 13.721593 4.777775 5.513223 2.480724 3.707828 15.166848 16.158478 15.611559 1.743542 0.000000 C20H26N2O 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 0 284.2267999999998 AuxInfo=1/0/N:11,23,18,19,14,20,21,17,12,7,8,6,5,13,4,15,10,9,22,16,3,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,18.3,19.3,20.3/rA:49ONNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s6;s2;s5;s7s9;s4;s8;s9;s10;s12;s1s13;s14s16;s15;s15;s18;s19;s3s20s21;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s14;s17;s18;s19;s20;s21;s23;s23;s23;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7318226 0.0820019 0.0799806 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= 18145 NPrTT= 91512 LenC2= 14604 LenP2D= 45288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.59D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 259 259 261 261 261 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -960.745653100151 -960.879022892101 -0.133369791950 -961.109427344782 -0.230404452680 -961.109886087332 -0.000458742551 -961.140539873924 -0.030653786592 -961.141094013733 -0.000554139809 -961.141122946656 -0.000028932923 -961.141131523973 -0.000008577318 -961.141399401381 -0.000267877408 -961.141399468297 -0.000000066916 -961.141400117580 -0.000000649283 -961.141400341415 -0.000000223835 -961.141400374225 -0.000000032810 -961.141400374882 -0.000000000657 -961.141400375007 -0.000000000125 -961.141400374971 0.000000000037 -961.141400375 16 9.561081446243e+02 -5.845096526856e+03 2.122984923985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738184. IVT= 261076 IEndB= 261076 NGot= 939524096 MDV= 143118365 LenX= 143118365 LenY= 143038400 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= 39903 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491534. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.29D+02 1.01D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.53D+02 2.46D+00. 147 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 5.26D-01 9.65D-02. 147 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.60D-04 1.49D-03. 79 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.99D-08 1.04D-05. 6 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.11D-12 9.41D-08. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 8.03D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 676 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.065 -1.566 202.400 -17.613 -17.924 172.823 520.099 -7.703 390.096 -45.527 -61.105 328.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5316.200S 2017-09-10T04:22:27.000+02:00 -18.78403 -14.00022 -13.97267 -9.95334 -9.94532 -9.94109 -9.92101 -9.90914 -9.90812 -9.90378 -9.89718 -9.89651 -9.89611 -9.89135 -9.89116 -9.89068 -9.89006 -9.88975 -9.88937 -9.88878 -9.88773 -9.88251 -9.86942 -0.95891 -0.83141 -0.82711 -0.77060 -0.75338 -0.70761 -0.70134 -0.68465 -0.66971 -0.66193 -0.64918 -0.62646 -0.60826 -0.60309 -0.56954 -0.54848 -0.54574 -0.53765 -0.51253 -0.49671 -0.48516 -0.46576 -0.46500 -0.45871 -0.43892 -0.42720 -0.41354 -0.40901 -0.40603 -0.40053 -0.39021 -0.38493 -0.37891 -0.37247 -0.36930 -0.36323 -0.35943 -0.35521 -0.35495 -0.34441 -0.33398 -0.32713 -0.32462 -0.31884 -0.31502 -0.30781 -0.29897 -0.29589 -0.29198 -0.28864 -0.28382 -0.27628 -0.27404 -0.26792 -0.25912 -0.25188 -0.21265 -0.21211 -0.18242 -0.16131 -0.14342 -0.02793 -0.02460 -0.01659 -0.00548 0.04999 0.06200 0.07973 0.09146 0.09479 0.09664 0.10159 0.10404 0.10678 0.11085 0.11310 0.11492 0.12722 0.12892 0.13417 0.14184 0.14538 0.14803 0.15029 0.15618 0.15992 0.16149 0.16538 0.16651 0.16875 0.17275 0.17638 0.17725 0.18292 0.18862 0.19240 0.19394 0.20558 0.20892 0.21286 0.21863 0.22206 0.22799 0.23313 0.23728 0.23996 0.24896 0.25265 0.25353 0.26834 0.27799 0.28313 0.28993 0.29686 0.29978 0.30322 0.30630 0.31030 0.31420 0.31627 0.32137 0.32840 0.33644 0.33926 0.34527 0.34990 0.35630 0.36273 0.36680 0.37191 0.37463 0.38064 0.38197 0.38398 0.39334 0.39699 0.40336 0.40690 0.40820 0.41201 0.41797 0.42562 0.42672 0.43292 0.43509 0.44280 0.44645 0.44812 0.45273 0.45582 0.46587 0.46875 0.47637 0.47923 0.48764 0.50624 0.51123 0.51479 0.53334 0.54423 0.55398 0.56132 0.56829 0.56992 0.58131 0.59714 0.61687 0.62561 0.63772 0.64897 0.65992 0.67413 0.68233 0.69652 0.71350 0.72411 0.74157 0.74250 0.75722 0.77436 0.77992 0.79966 0.80756 0.80930 0.83381 0.86247 0.86996 0.89601 0.90510 0.90693 0.91701 0.94035 0.95098 0.95328 0.95905 0.96894 0.97647 0.98780 1.00169 1.01164 1.03568 1.03801 1.04824 1.05328 1.05773 1.06482 1.07578 1.09175 1.10375 1.10861 1.11586 1.12769 1.12954 1.14542 1.15642 1.16602 1.17816 1.19988 1.20319 1.21310 1.23810 1.25224 1.28608 1.30450 1.31047 1.35153 1.36919 1.38430 1.39333 1.41982 1.43782 1.47919 1.50248 1.52764 1.57871 1.79649 22.31855 22.33222 22.51219 22.51855 22.54646 22.57142 22.58977 22.59323 22.60955 22.62999 22.65887 22.66646 22.68607 22.69664 22.71759 22.71922 22.72390 22.74229 22.79664 22.81728 31.49989 31.56010 41.56734 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 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 -0.270544 -0.053239 -0.697667 -0.083056 -0.592399 -0.438805 -0.580919 -0.369672 0.418275 0.395667 -0.736812 -0.582615 -0.596425 -0.459563 0.530470 0.331511 -0.385108 -0.400143 -0.416216 -0.416279 -0.413260 0.479382 -0.536892 0.209106 0.218703 0.213067 0.228260 0.205072 0.208044 0.210285 0.194551 0.221816 0.230058 0.230207 0.207919 0.200969 0.219106 0.255641 0.228389 0.238523 0.224462 0.227245 0.210739 0.210901 0.218724 0.242121 0.218484 0.301026 0.300890 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 -0.270544 -0.053239 -0.095751 0.126050 -0.160628 -0.005473 -0.162590 0.046695 0.418275 0.395667 -0.068628 -0.162539 -0.340784 -0.231173 0.530470 0.331511 -0.146586 -0.175681 -0.188970 -0.205540 -0.202359 0.479382 0.142436 0.00000 3.82605505e-01 -7.07724623e-01 -1.87967885e-01 3.45065182e+02 -1.56593253e+00 2.02399911e+02 -1.76134719e+01 -1.79237430e+01 1.72822538e+02 -9.5384 -2.7527 -0.0007 -0.0005 0.0011 6.7839 16.6167 23.6638 27.3561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1962 23.4359 26.9270 50.8762 54.4359 75.8119 101.1186 111.7071 151.2911 175.6037 182.0947 208.7794 225.0282 230.5113 248.3098 258.4475 290.2066 305.0671 314.1676 321.6623 344.3363 359.0685 365.1528 392.0817 395.5262 410.0335 414.6112 432.9982 435.0625 462.9913 490.3935 506.4697 537.8584 544.3666 549.2995 595.0706 639.9694 664.1712 685.7220 703.1107 723.3266 737.3051 766.5239 777.3913 788.5287 805.7800 817.0744 820.7068 833.8350 839.5266 879.7141 887.8182 906.9912 911.7653 928.0304 934.3454 941.9415 952.0328 991.4762 996.9264 1001.0762 1009.6052 1019.2952 1025.8830 1029.7136 1066.2964 1082.8535 1101.0772 1112.9090 1123.6710 1127.0093 1142.9163 1149.9678 1178.3168 1186.3803 1192.4543 1201.7489 1214.0929 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