Gaussian 09 GINC-KIMIK2021 CBGUSER 000178789 EM64L-G09RevD.01 13-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 290.21149999999983 0 1 AuxInfo=1/0/N:16,17,19,23,22,21,20,9,18,15,7,11,8,14,12,10,6,13,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,14.3,15.3,16.3,18.3,22.1/rA:48OO1NNNCCCCC3C3C3C3C3CCCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4;s8;;s9s10;s3s10;s2s4s6;s5s10;s1s8;s7;s7;s5s11;s3;s12;s14;s20s21;s1;s6;s7;s8;s9;s9;s4;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s5;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24385.inp" -scrdir="/scratch/" chk=000178789.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 000178789 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 21 22 23 23 23 15 23 13 6 12 19 8 13 29 14 18 43 7 13 24 16 17 25 9 15 26 11 27 28 11 12 14 18 20 21 30 31 32 33 34 35 36 37 38 39 40 41 22 42 22 44 45 46 47 48 1.4161 1.4231 1.2272 1.4705 1.3937 1.4519 1.4531 1.3911 1.0158 1.3743 1.3625 1.0107 1.5239 1.5208 1.1 1.5278 1.5279 1.0966 1.547 1.5248 1.0977 1.5061 1.0974 1.098 1.4519 1.4306 1.4012 1.382 1.4145 1.3988 1.096 1.0964 1.0957 1.0957 1.0937 1.0956 1.0962 1.0897 1.0813 1.094 1.097 1.0934 1.3902 1.0876 1.3905 1.0852 1.0867 1.0942 1.0943 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 12 8 8 13 14 14 18 3 3 3 7 7 13 6 6 6 16 16 17 4 4 4 9 9 15 8 8 8 11 11 27 11 11 12 9 9 10 3 3 10 2 2 4 5 5 10 1 1 1 8 8 30 7 7 7 32 32 33 7 7 7 35 35 36 5 5 11 3 3 3 39 39 40 12 12 22 14 14 22 20 20 21 1 1 1 46 46 47 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 12 19 19 13 29 29 18 43 43 7 13 24 13 24 24 16 17 25 17 25 25 9 15 26 15 26 26 11 27 28 27 28 28 12 14 14 10 18 18 10 20 20 4 6 6 10 21 21 8 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 11 38 38 39 40 41 40 41 41 22 42 42 22 44 44 21 45 45 46 47 48 47 48 48 111.7257 118.4536 122.8288 116.91 120.1107 116.5507 118.609 110.3511 124.7256 124.9229 112.8448 104.9556 110.2453 112.2164 108.1676 108.3205 110.6595 110.6563 111.1103 110.5075 106.1087 107.6669 109.0057 110.7013 107.0188 113.2569 108.1603 108.4768 114.8275 109.6909 108.7749 108.3827 109.2184 105.5406 135.5738 106.3339 118.0923 129.3624 123.7871 106.8493 123.1746 118.9655 117.8577 125.6153 123.5268 110.2195 107.7584 128.7186 123.5229 108.5896 108.6246 109.8812 110.934 110.0475 108.7453 111.195 110.5525 112.4249 107.5643 108.0188 106.8602 111.1784 110.2301 113.4206 107.2253 108.2413 106.2437 108.7034 120.3645 130.9308 111.8194 110.1519 112.3527 105.9483 108.9914 107.2795 122.1016 119.8958 118.0021 117.8636 121.3093 120.8271 120.5616 119.7576 119.6805 110.4862 110.4837 108.3077 110.2083 108.6395 108.6528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 15 15 15 12 12 12 19 19 19 6 6 19 19 6 6 6 12 12 12 13 13 13 29 29 29 8 8 29 29 18 18 43 43 14 14 43 43 3 3 3 13 13 13 24 24 24 3 3 7 7 24 24 6 6 6 17 17 17 25 25 25 6 6 6 16 16 16 25 25 25 4 4 4 15 15 15 26 26 26 4 4 4 9 9 9 26 26 26 8 8 27 27 28 28 12 12 14 14 11 11 14 14 11 11 12 12 9 9 10 10 3 3 10 10 5 5 10 10 12 12 42 42 14 14 44 44 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 21 21 21 21 15 15 15 23 23 23 6 6 6 6 6 6 12 12 12 12 19 19 19 19 19 19 8 8 8 8 8 8 13 13 13 13 14 14 14 14 18 18 18 18 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 30 31 46 47 48 7 13 24 7 13 24 10 20 10 20 39 40 41 39 40 41 9 15 26 9 15 26 2 6 2 6 10 21 10 21 11 38 11 38 16 17 25 16 17 25 16 17 25 2 4 2 4 2 4 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 11 27 28 11 27 28 11 27 28 1 30 31 1 30 31 1 30 31 10 18 10 18 10 18 9 18 9 18 3 20 3 20 5 21 5 21 5 38 5 38 22 42 22 42 22 44 22 44 21 45 21 45 20 45 20 45 179.9997 -59.2604 59.5875 61.3295 -60.8931 -179.7891 131.009 -106.4972 9.9451 -33.1939 89.2998 -154.2578 93.8554 -86.6858 -101.009 78.4498 -29.3732 -146.9022 93.5592 166.1965 48.6676 -70.8711 73.7026 -161.0852 -43.0522 -81.6053 43.6069 161.6399 37.8837 -133.1828 -167.3085 21.625 0.0744 -179.8117 179.8753 -0.0109 -0.4516 179.9222 179.748 0.1218 176.9158 -60.2452 59.3068 58.5853 -178.5757 -59.0236 -60.846 61.993 -178.455 -91.9679 79.3219 30.9319 -157.7782 150.2737 -38.4364 57.8415 177.2518 -63.4196 -65.0839 54.3263 173.6549 178.4749 -62.1149 57.2137 -55.0314 -173.7978 67.2216 67.8959 -50.8705 -169.8511 -176.6348 64.5988 -54.3817 58.0992 -64.2194 -179.1935 -65.6098 172.0716 57.0975 174.1247 51.8061 -63.168 56.755 -62.5475 177.0641 179.5299 60.2274 -60.1611 -60.3848 -179.6874 59.9242 -82.6841 97.7728 40.3384 -139.2047 154.8475 -24.6957 -0.1304 179.4729 179.8217 -0.575 -0.6484 179.8871 179.4037 -0.0608 0.3096 -179.797 -179.7284 0.165 -179.7407 -0.1676 0.6284 -179.7986 -179.5803 0.1547 -0.0926 179.6424 179.7597 -0.1409 -0.1103 179.9891 0.1511 179.98 -179.5887 0.2402 -0.0496 -179.8786 179.8515 0.0225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15974 LenP2D= 50504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.09D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00289 0.00386 0.00418 0.00458 0.00576 0.00662 0.01087 0.01247 0.01381 0.01425 0.01442 0.01534 0.01720 0.01849 0.02002 0.02058 0.02072 0.02105 0.02161 0.02177 0.02219 0.02274 0.02513 0.02624 0.02941 0.03656 0.03767 0.04459 0.04543 0.04723 0.04855 0.05177 0.05297 0.05441 0.05484 0.05539 0.05579 0.05613 0.05643 0.05958 0.05984 0.07289 0.07637 0.07927 0.08610 0.09303 0.09465 0.10014 0.10571 0.11162 0.11857 0.13660 0.13803 0.14926 0.15104 0.15496 0.15675 0.15840 0.15982 0.15992 0.15997 0.16000 0.16000 0.16000 0.16003 0.16006 0.16006 0.16023 0.16063 0.16136 0.16164 0.16180 0.17007 0.17388 0.18659 0.20537 0.21898 0.22090 0.22376 0.23099 0.23184 0.23902 0.24234 0.24680 0.24772 0.24895 0.25323 0.27378 0.29369 0.29743 0.29952 0.30015 0.30976 0.31462 0.33719 0.33839 0.33919 0.33955 0.33997 0.34071 0.34101 0.34116 0.34118 0.34147 0.34175 0.34189 0.34241 0.34306 0.34323 0.34371 0.34456 0.34520 0.34761 0.35037 0.35195 0.35347 0.35449 0.35796 0.36031 0.37291 0.37665 0.38561 0.39243 0.40923 0.42372 0.42748 0.44070 0.45019 0.45142 0.45612 0.45879 0.46849 0.47049 0.47504 0.49813 0.51154 0.86538 RFO step: Lambda=-1.38089003D-07. 1 2 0.00114662 0.00000098 0.00000060 0.00000006 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 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 2.76237 2.75924 2.40865 2.81980 2.71620 2.78745 2.78841 2.62345 1.93429 2.64201 2.64127 1.92242 2.92093 2.93357 2.09423 2.92294 2.91773 2.09366 2.97789 2.89219 2.08660 2.86252 2.08518 2.09304 2.77645 2.72827 2.73562 2.64028 2.67431 2.66821 2.10661 2.10544 2.09376 2.08880 2.08530 2.09413 2.08938 2.08765 2.05795 2.09454 2.08454 2.09734 2.68649 2.07002 2.65928 2.07032 2.07025 2.10100 2.10137 2.08082 1.95703 2.08520 2.07679 2.08061 2.08282 2.02745 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2.93335 2.09424 2.92297 2.91778 2.09365 2.97739 2.89225 2.08663 2.86248 2.08524 2.09310 2.77650 2.72828 2.73563 2.64027 2.67432 2.66826 2.10665 2.10545 2.09377 2.08886 2.08533 2.09415 2.08943 2.08770 2.05797 2.09461 2.08455 2.09744 2.68651 2.07007 2.65930 2.07033 2.07026 2.10101 2.10139 2.08087 1.95695 2.08514 2.07686 2.08059 2.08259 2.02741 2.04736 1.90464 2.18464 2.19387 1.99818 1.78965 1.86613 1.97515 1.90188 1.92805 1.91787 1.93932 1.87625 1.94375 1.87674 1.90756 1.89795 1.94610 1.87382 1.95812 1.88454 1.90044 1.98807 1.85789 1.89071 1.95045 1.91098 1.86030 2.37324 1.86186 2.04805 2.27822 2.14409 1.85536 2.16749 2.05498 2.05999 2.13472 2.13259 1.99023 1.87742 2.24172 2.16312 1.89195 1.92757 1.92452 1.93904 1.90335 1.87750 1.93828 1.92794 1.93802 1.87843 1.89504 1.88416 1.93554 1.93082 1.94365 1.87799 1.88237 1.89124 1.92456 2.11475 2.24382 1.95638 1.90626 1.94128 1.89705 1.88048 1.88034 2.14097 2.04927 2.09173 2.04457 2.12147 2.11713 2.10539 2.08514 2.09188 1.94820 1.94912 1.85445 1.89541 1.90850 1.90741 -3.12118 -0.99312 1.07958 1.05816 -1.06742 3.13737 2.48363 -1.65335 0.37541 -0.96241 1.18379 -3.07063 1.75411 -1.42898 -1.08238 2.01771 -0.63960 -2.74306 1.46696 2.19834 0.09489 -1.97828 1.18506 -2.93004 -0.84978 -1.42521 0.74288 2.82314 0.47970 -2.42514 3.08402 0.17918 -0.03130 3.06488 3.11953 -0.06748 0.00840 -3.12175 3.14070 0.01055 3.13510 -0.98887 1.09766 1.09261 -3.03137 -0.94483 -1.05974 1.09947 -3.09718 -1.56511 1.34006 0.59651 -2.78150 2.73436 -0.64365 1.06888 -3.13146 -1.04161 -1.08774 0.99511 3.08496 3.10601 -1.09433 0.99553 -1.13297 3.06780 0.96340 1.01140 -1.07101 3.10777 3.08246 1.00005 -1.10435 1.07199 -1.08544 -3.08021 -1.08895 3.03680 1.04203 3.09995 0.94252 -1.05225 1.21607 -0.90495 -2.97143 -2.93330 1.22886 -0.83762 -0.84830 -2.96932 1.24738 -1.26427 1.74858 0.84214 -2.42820 2.89914 -0.37120 -0.13905 3.11516 2.99306 -0.03591 -0.14754 3.03566 3.00427 -0.09571 0.04127 -3.05745 -3.10774 0.07673 -3.02215 0.10693 0.01760 -3.13651 -3.05384 0.03457 0.04886 3.13727 -3.09309 0.04136 -0.00369 3.13075 0.02633 3.12553 -3.06083 0.03837 -0.04847 3.13567 3.10025 0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000016 0.005642 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.651376e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 21 22 23 23 23 15 23 13 6 12 19 8 13 29 14 18 43 7 13 24 16 17 25 9 15 26 11 27 28 11 12 14 18 20 21 30 31 32 33 34 35 36 37 38 39 40 41 22 42 22 44 45 46 47 48 1.4618 1.4601 1.2746 1.4922 1.4373 1.4751 1.4756 1.3883 1.0236 1.3981 1.3977 1.0173 1.5457 1.5524 1.1082 1.5468 1.544 1.1079 1.5758 1.5305 1.1042 1.5148 1.1034 1.1076 1.4692 1.4437 1.4476 1.3972 1.4152 1.412 1.1148 1.1142 1.108 1.1053 1.1035 1.1082 1.1057 1.1047 1.089 1.1084 1.1031 1.1099 1.4216 1.0954 1.4072 1.0956 1.0955 1.1118 1.112 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 6 6 12 8 8 13 14 14 18 3 3 3 7 7 13 6 6 6 16 16 17 4 4 4 9 9 15 8 8 8 11 11 27 11 11 12 9 9 10 3 3 10 2 2 4 5 5 10 1 1 1 8 8 30 7 7 7 32 32 33 7 7 7 35 35 36 5 5 11 3 3 3 39 39 40 12 12 22 14 14 22 20 20 21 1 1 1 46 46 47 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 12 19 19 13 29 29 18 43 43 7 13 24 13 24 24 16 17 25 17 25 25 9 15 26 15 26 26 11 27 28 27 28 28 12 14 14 10 18 18 10 20 20 4 6 6 10 21 21 8 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 11 38 38 39 40 41 40 41 41 22 42 42 22 44 44 21 45 45 46 47 48 47 48 48 112.1298 119.4731 118.9913 119.2102 119.337 116.1644 117.3095 109.1252 125.1723 125.7005 114.4911 102.526 106.9218 113.1677 108.9842 110.4619 109.8804 111.1097 107.4984 111.3826 107.5316 109.292 108.7558 111.5146 107.3686 112.1761 107.9537 108.8966 113.9114 106.4411 108.3281 111.7556 109.4922 106.5888 135.9783 106.6775 117.3422 130.5377 122.8413 106.3028 124.176 117.7488 118.0342 122.3162 122.179 114.0353 107.5702 128.4399 123.9354 108.416 110.438 110.2678 111.0912 109.0416 107.5798 111.0582 110.466 111.0363 107.6242 108.577 107.9551 110.901 110.6263 111.3583 107.6003 107.8511 108.3658 110.2713 121.164 128.5606 112.0819 109.2223 111.2178 108.6996 107.7553 107.7357 122.6615 117.4172 119.8508 117.1469 121.5524 121.2992 120.6324 119.4709 119.8521 111.6229 111.6776 106.2568 108.5959 109.3485 109.2845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 15 15 15 12 12 12 19 19 19 6 6 19 19 6 6 6 12 12 12 13 13 13 29 29 29 8 8 29 29 18 18 43 43 14 14 43 43 3 3 3 13 13 13 24 24 24 3 3 7 7 24 24 6 6 6 17 17 17 25 25 25 6 6 6 16 16 16 25 25 25 4 4 4 15 15 15 26 26 26 4 4 4 9 9 9 26 26 26 8 8 27 27 28 28 12 12 14 14 11 11 14 14 11 11 12 12 9 9 10 10 3 3 10 10 5 5 10 10 12 12 42 42 14 14 44 1 1 1 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 21 21 21 15 15 15 23 23 23 6 6 6 6 6 6 12 12 12 12 19 19 19 19 19 19 8 8 8 8 8 8 13 13 13 13 14 14 14 14 18 18 18 18 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 30 31 46 47 48 7 13 24 7 13 24 10 20 10 20 39 40 41 39 40 41 9 15 26 9 15 26 2 6 2 6 10 21 10 21 11 38 11 38 16 17 25 16 17 25 16 17 25 2 4 2 4 2 4 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 11 27 28 11 27 28 11 27 28 1 30 31 1 30 31 1 30 31 10 18 10 18 10 18 9 18 9 18 3 20 3 20 5 21 5 21 5 38 5 38 22 42 22 42 22 44 22 44 21 45 21 45 20 45 20 -178.8015 -56.8746 61.8897 60.601 -61.1818 179.7332 142.301 -94.7379 21.4878 -55.1413 67.8198 -175.9545 100.5608 -81.82 -61.9586 115.6606 -36.5655 -157.0873 84.1333 126.0386 5.5168 -113.2626 67.9104 -167.8722 -48.66 -81.6873 42.5301 161.7423 27.4859 -138.9493 176.7428 10.3076 -1.7697 175.5966 178.7331 -3.9006 0.4621 -178.8623 179.9559 0.6316 179.6417 -56.6344 62.9066 62.63 -173.646 -54.1051 -60.6916 63.0324 -177.4267 -89.7078 76.7483 34.1397 -159.4043 156.6427 -36.9012 61.2519 -179.4078 -59.6676 -62.3125 57.0277 176.768 177.9663 -62.6935 57.0468 -64.904 175.7829 55.2067 57.9586 -61.3545 178.0693 176.631 57.3179 -63.2583 61.4066 -62.2057 -176.4943 -62.418 173.9698 59.6812 177.6014 53.9891 -60.2995 69.575 -51.9513 -170.3482 -168.1554 70.3183 -48.0786 -48.7254 -170.2517 71.3514 -72.385 100.2083 48.2978 -139.109 166.1597 -21.2471 -7.9801 178.4994 171.4702 -2.0504 -8.4827 173.9044 172.1101 -5.5028 2.3456 -175.1681 -178.0844 4.4018 -173.1258 6.1348 1.0155 -179.7239 -174.952 1.986 2.8166 179.7546 -177.1748 2.3895 -0.2014 179.3629 1.508 179.0748 -175.358 2.2087 -2.7902 179.6523 177.6443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.21149999999983 AuxInfo=1/0/N:16,17,19,23,22,21,20,9,18,15,7,11,8,14,12,10,6,13,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,14.3,15.3,16.3,18.3,22.1/rA:48OO1NNNCCCCC3C3C3C3C3CCCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4;s8;;s9s10;s3s10;s2s4s6;s5s10;s1s8;s7;s7;s5s11;s3;s12;s14;s20s21;s1;s6;s7;s8;s9;s9;s4;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s5;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.412215 0.000000 5.711475 3.132340 0.000000 2.801462 2.330127 2.950332 0.000000 5.824499 6.627394 4.725521 4.808378 0.000000 5.127187 2.425010 1.470488 2.389603 5.540305 0.000000 6.308261 2.874125 2.494923 3.707919 6.978428 1.523912 0.000000 2.388901 2.937930 3.755870 1.453094 4.567618 3.615422 4.931386 0.000000 3.785418 3.573132 3.378656 2.443103 3.677025 3.855901 5.219557 1.546982 0.000000 5.287866 4.727567 2.484116 3.290801 2.242030 3.404565 4.790867 3.506404 2.673986 0.000000 4.429694 4.530823 3.233579 2.967747 2.230275 3.961980 5.428308 2.572597 1.506138 1.451889 0.000000 5.865084 4.287151 1.393660 3.369019 3.581828 2.461187 3.628188 4.032438 3.432655 1.430595 2.668570 0.000000 3.968747 1.227245 2.372639 1.391062 5.673227 1.520798 2.527390 2.464679 3.105999 3.758491 3.733389 3.326891 0.000000 6.060311 6.096633 3.729870 4.456427 1.374320 4.615118 5.953604 4.598511 3.760596 1.401170 2.283750 2.428518 5.072764 0.000000 1.416070 4.282826 5.021107 2.450076 4.609435 4.798382 6.156377 1.524778 2.565320 4.216234 3.160055 5.013534 3.737073 4.963971 0.000000 6.216158 3.164376 3.832195 4.057385 7.955880 2.509814 1.527757 5.368104 6.036159 5.885887 6.379162 4.868217 2.981005 7.017807 6.408676 0.000000 7.524587 4.357474 2.982326 4.875802 7.278784 2.509895 1.527915 6.121237 6.202229 5.134481 6.095231 3.766871 3.874184 6.071202 7.287260 2.510798 0.000000 4.879579 5.843314 4.516016 4.079575 1.362505 5.244768 6.732271 3.504011 2.548259 2.276238 1.382043 3.696229 5.028980 2.246686 3.545213 7.642800 7.304705 0.000000 6.796803 3.552932 1.451879 4.079549 5.563189 2.566156 2.951489 4.633697 3.998976 3.425087 4.046915 2.425244 3.259795 4.605690 6.038361 4.425743 3.280600 5.309398 0.000000 7.017267 5.448657 2.419220 4.579341 4.111695 3.277600 4.088386 5.375885 4.812967 2.436948 3.863430 1.414538 4.469058 2.751418 6.238056 5.320892 3.675131 4.626868 3.170299 0.000000 7.187099 6.965776 4.241170 5.440031 2.500051 5.110662 6.253455 5.821439 5.065521 2.466722 3.635558 2.848954 5.893075 1.398788 6.207620 7.344178 6.027473 3.609239 5.052845 2.414961 0.000000 7.596658 6.667365 3.707352 5.470549 3.708839 4.537668 5.425236 6.128388 5.476777 2.823158 4.237986 2.454320 5.619109 2.389191 6.745568 6.566747 4.936821 4.599668 4.439096 1.390208 1.390514 0.000000 1.423146 5.826168 6.981196 4.128291 6.367030 6.411716 7.606356 3.682067 4.912989 6.252577 5.365599 6.970151 5.347978 6.793612 2.350013 7.432204 8.755188 5.500536 8.124168 8.032985 7.886240 8.438811 0.000000 4.975659 3.235228 2.119404 2.483740 5.318978 1.100023 2.139559 3.849649 4.230148 3.373031 4.065942 2.530078 2.138825 4.365782 4.746976 2.732871 2.742504 5.190420 3.432528 3.090766 4.729986 4.171630 6.121319 0.000000 6.717158 2.695644 2.768846 4.126995 7.440716 2.174499 1.096555 5.142942 5.314256 5.214835 5.720515 4.087562 2.786666 6.467090 6.505974 2.113318 2.133986 7.080048 2.702747 4.666295 6.853497 6.050044 8.082986 3.064696 0.000000 2.627869 2.594790 4.256089 2.061588 5.573368 4.008744 5.104193 1.097704 2.157926 4.429942 3.485827 4.801975 2.610706 5.601305 2.142614 5.420916 6.442940 4.436579 4.905417 6.175639 6.820087 7.045461 3.957908 4.432332 5.129204 0.000000 4.560803 3.112849 2.872172 2.726197 4.297631 3.517509 4.703983 2.177463 1.097360 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4.304764 4.440951 2.425366 0.000000 4.062041 4.103724 4.559624 3.426851 4.035223 5.065624 6.314345 2.192645 1.107591 3.558436 2.154294 4.509341 4.046709 4.456459 2.805118 7.098467 7.386480 2.676563 4.417047 5.854830 5.843853 6.417658 5.078257 5.556447 6.148618 2.498460 1.772616 0.000000 3.224052 3.223611 2.962780 1.023584 4.422871 2.549691 4.003207 2.134711 2.931983 2.853240 2.957505 2.862948 2.068557 3.864488 2.671057 4.399576 4.979297 3.972095 4.063238 3.776473 4.632273 4.557180 4.321159 2.293294 4.531693 2.980826 3.311485 3.911655 0.000000 2.125458 4.850029 4.958505 2.705715 3.805003 4.915669 6.385789 2.193856 2.927761 3.591833 2.903614 4.463506 4.078396 4.055492 1.114768 6.741944 7.389060 3.102218 5.747422 5.389716 5.109715 5.666615 2.672385 4.727828 6.757043 3.091188 3.909943 3.304040 2.456190 0.000000 2.122850 4.954006 5.762357 3.431337 4.553948 5.794424 7.158930 2.167110 2.716448 4.519367 3.319700 5.509264 4.618005 5.116977 1.114150 7.526624 8.334937 3.410500 6.157999 6.662210 6.381314 7.038317 2.709053 5.904498 7.274322 2.562524 3.700951 2.486254 3.682824 1.798417 0.000000 6.493285 4.035756 4.202361 4.282068 8.231045 2.799927 2.202638 5.692476 6.458621 6.126340 6.726596 5.055357 3.471320 7.210062 6.597333 1.107972 2.836147 7.973647 5.137216 5.290376 7.403550 6.500233 7.613782 2.571996 3.092020 5.851673 6.136597 7.485103 4.287301 6.633569 7.635514 0.000000 7.557836 4.126960 4.730705 5.232741 9.274773 3.498820 2.193135 6.479704 7.079852 7.041148 7.546974 5.904028 4.072029 8.262790 7.621312 1.105348 2.783837 8.894637 5.202839 6.256022 8.535613 7.596748 8.810528 3.778377 2.514744 6.413592 6.504240 8.039003 5.501359 7.836235 8.563073 1.786338 0.000000 5.848783 2.744500 4.187276 3.764285 8.278696 2.784776 2.198979 4.926440 5.750115 6.165732 6.404322 5.303067 2.716496 7.452837 6.012300 1.103492 3.516200 7.728101 4.740149 5.960887 7.957059 7.262385 7.126037 3.128894 2.485169 4.772313 5.299855 6.652092 4.195842 6.344521 6.943517 1.795636 1.786480 0.000000 7.916806 5.022352 3.434972 5.169745 7.665710 2.848657 2.198355 6.534573 6.728354 5.510926 6.546953 4.112660 4.317728 6.395519 7.557158 2.798294 1.108166 7.733641 4.328113 3.828495 6.240577 5.042213 9.053037 2.654167 3.105057 6.958685 6.293248 7.818349 4.944342 7.362081 8.508135 2.628854 3.108474 3.828339 0.000000 8.753074 5.034770 4.025786 5.928837 8.724506 3.511001 2.192972 7.164348 7.254154 6.464787 7.323940 5.086690 4.763412 7.521281 8.402617 2.820171 1.105653 8.616453 4.350928 5.072464 7.525299 6.387329 10.025027 3.827141 2.506686 7.366438 6.577447 8.271337 5.985835 8.405876 9.279042 3.219506 2.597582 3.815517 1.786468 0.000000 8.154367 4.689176 2.663460 5.194014 7.156185 2.776659 2.201543 6.322179 6.124125 4.951578 5.942416 3.549593 4.204625 5.925235 7.538754 3.520866 1.104735 7.157919 3.041231 3.492147 5.908398 4.812763 9.402038 3.132818 2.555564 6.718991 5.497101 7.146203 5.134306 7.423183 8.337269 3.839060 3.813459 4.372712 1.788584 1.792380 0.000000 5.024893 6.234263 5.551557 4.788497 2.171380 6.330195 7.788786 3.862142 2.930057 3.362688 2.243872 4.781924 5.733913 3.305698 3.608704 8.679747 8.546663 1.089018 5.737273 5.743754 4.632431 5.695948 5.487826 6.466406 7.880114 4.639167 3.830514 2.623123 4.702208 3.331675 3.153512 8.813940 9.704979 8.431705 8.738393 9.566599 8.150594 0.000000 6.181093 2.396591 2.152564 3.540487 5.809457 2.728191 3.178644 3.866163 3.269947 3.789991 3.803621 3.296904 2.630810 5.176104 5.351467 4.410857 4.040718 5.131189 1.108381 4.474867 6.012078 5.702950 7.573098 3.767893 2.616036 3.962570 2.265636 4.027138 4.091540 5.661426 5.808950 5.147683 5.047863 4.368183 4.856295 4.684394 3.721031 5.815071 0.000000 6.820706 3.950900 2.112816 4.227789 4.705362 3.442951 4.179838 4.445881 3.373148 2.886049 3.206065 2.550964 3.740023 4.017697 5.705488 5.611037 4.548938 4.312728 1.103089 3.592945 4.767133 4.582238 8.068161 4.199873 3.908113 4.890554 2.644377 4.085100 4.438865 5.737741 6.055262 6.140106 6.298393 5.773843 5.197738 5.324998 3.850237 5.109303 1.797022 0.000000 7.599395 3.841603 2.143030 4.725195 6.238330 3.042647 3.083587 5.336098 4.662729 4.145476 4.697715 3.211962 3.764864 5.317533 6.727398 4.591680 3.201437 5.928602 1.109867 3.912156 5.779967 5.170502 8.938875 3.924575 2.655675 5.614923 3.792442 5.486592 4.978899 6.812264 7.259364 5.249266 5.043366 4.959295 4.072607 3.760802 2.489472 6.774167 1.791812 1.787318 0.000000 7.511542 5.546348 2.606380 4.844421 5.251859 3.209036 3.836101 5.902445 5.616868 3.434824 4.820834 2.151814 4.558592 3.871182 6.707178 4.973998 3.240992 5.694677 3.682922 1.095409 3.444611 2.184307 8.494110 2.873723 4.527149 6.688286 5.435778 6.651279 4.301671 6.211437 7.489005 4.805265 5.667570 5.672145 2.942333 4.221781 2.708735 6.778808 4.636889 3.959782 3.773468 0.000000 6.536050 7.543811 5.814142 5.829442 1.017300 6.761711 8.223366 5.479803 4.656975 3.279110 3.270089 4.561387 6.717391 2.151306 5.215200 9.223827 8.571044 2.155909 6.307334 4.900931 2.875758 4.242340 6.842197 6.604075 8.548969 6.485685 5.399451 4.824671 5.319138 4.444089 5.149974 9.147909 10.243684 9.255648 8.529328 9.644283 8.047693 2.557105 6.803051 5.624978 7.173802 5.991239 0.000000 7.786685 7.986684 5.427397 6.336489 2.859301 6.359890 7.616040 6.637085 6.013512 3.515629 4.525756 3.997953 6.935058 2.193811 6.652042 8.654288 7.483116 4.183366 6.238398 3.457601 1.095568 2.186879 8.213321 5.938943 8.171922 7.712429 6.474390 6.611554 5.564312 5.740530 7.007533 8.390865 9.576071 9.006410 7.191517 8.523173 6.905998 5.027525 7.070585 5.754208 6.811705 4.358116 2.809366 0.000000 8.350555 7.540157 4.620577 6.250604 4.678839 5.367906 6.262608 7.048218 6.633756 3.957820 5.383454 3.467503 6.437933 3.407675 7.419216 7.279061 5.717036 5.674512 5.622233 2.180293 2.171463 1.095528 9.009599 4.824518 6.965976 8.035852 6.784083 7.512874 5.459536 6.617541 8.063975 6.928376 8.043138 7.894036 5.247585 6.659860 5.167006 6.709730 6.604719 5.485342 5.875766 2.506115 5.031260 2.521741 0.000000 2.136463 6.476325 7.110442 4.458912 5.944353 6.700585 8.013176 4.110786 5.237462 5.976752 5.386741 6.691970 5.785404 6.260986 2.717816 7.939712 9.083600 5.400320 8.016374 7.424683 7.087341 7.600129 1.111799 6.317515 8.488116 4.579885 6.164295 5.430972 4.216967 2.485677 3.114996 7.636927 8.992813 7.404019 8.900188 10.038904 9.332456 5.384057 7.833920 8.140269 9.040875 8.137763 6.341661 7.544486 8.397227 0.000000 2.137291 6.606836 7.735079 4.970906 6.447981 7.416004 8.694672 4.127885 5.150335 6.598431 5.640665 7.462661 6.225035 7.005627 2.723287 8.669758 9.919597 5.585076 8.361541 8.423476 8.062366 8.690521 1.111997 7.281641 8.961170 4.279101 6.071296 4.996745 5.061520 3.062315 2.532355 8.571153 9.689244 7.977790 9.916757 10.835127 10.124195 5.267468 7.990123 8.407721 9.431362 9.184830 6.844132 8.550497 9.597122 1.805861 0.000000 2.060247 6.426508 7.801237 4.876342 7.408517 7.151642 8.260497 4.487607 5.859177 7.125269 6.416364 7.690639 6.007808 7.669565 3.345411 7.930811 9.508657 6.651139 8.588295 8.551595 8.573588 8.950807 1.101123 6.900264 8.631320 4.529961 6.628589 5.976962 4.946197 3.664607 3.690450 7.714061 8.893147 7.198620 9.412870 10.349795 9.901113 6.574023 8.196209 8.854375 9.578609 9.147536 7.907728 9.142971 9.776764 1.805485 1.804932 0.000000 0.2884308 0.2460786 0.1599656 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= 270 271 272 274 274 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15926 LenP2D= 50191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.78D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 273 273 273 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1013.79205748312 -1013.94752105598 -0.155463572854 -1014.10093479326 -0.153413737284 -1011.15916331280 2.941771480459 -1013.85434226926 -2.695178956456 -1014.22212480289 -0.367782533632 -1014.23958599325 -0.017461190362 -1014.23991914050 -0.000333147251 -1014.24029775339 -0.000378612888 -1014.24031847854 -0.000020725143 -1014.24042167358 -0.000103195046 -1014.24042114547 0.000000528117 -1014.24042263541 -0.000001489948 -1014.24042288135 -0.000000245937 -1014.24042300337 -0.000000122016 -1014.24042300870 -0.000000005331 -1014.24042300879 -0.000000000095 -1014.24042300890 -0.000000000103 -1014.24042300890 -0.000000000004 -1014.24042301 19 1.010765921164e+03 -6.527528208768e+03 2.420806583843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.51928160e-01 -2.41573529e+00 7.01637515e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 7 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 0.008506191 0.028335365 0.003933449 -0.007616473 0.036042797 -0.043561396 -0.004007477 0.016160634 -0.006020413 -0.002209870 0.008502025 -0.001607924 -0.003346599 -0.033260376 0.013536618 0.011808791 0.012218508 -0.004502289 0.007883670 0.005776788 0.004551783 -0.004992498 0.005867037 -0.001140272 0.000897403 -0.008112028 -0.003826493 0.003878258 0.025184663 -0.008725926 -0.003972683 0.017437506 -0.010181538 0.000920118 -0.023518313 0.011682730 -0.002502512 -0.037277508 0.039328144 0.008944999 -0.019394795 0.012647324 0.008944662 -0.006424320 -0.008492825 -0.001014136 0.005466189 0.003518658 0.006460644 0.003314090 0.003862726 -0.012271780 0.008939996 -0.007273756 -0.005715609 0.002145822 -0.005314804 -0.000649818 0.016304561 -0.008263083 -0.003062988 -0.010574275 0.003529722 0.004025369 -0.016405889 0.008660418 -0.006373830 0.005014616 0.006699860 0.002984573 -0.006277826 0.004365999 -0.003622520 -0.000382713 -0.007815727 -0.001831123 0.004270358 -0.002913085 0.002975739 0.006912678 -0.001058010 -0.005964050 -0.001572982 -0.003835937 0.003789223 -0.004854418 0.001802136 0.002831544 -0.013490253 0.003596750 -0.006705784 -0.005820017 -0.009173447 -0.001140711 -0.001866482 0.008090944 0.005668999 0.003612653 0.000730597 -0.005423099 0.001062926 -0.003250112 -0.000846606 -0.003444972 0.006941304 0.004698789 0.005167697 0.001214325 0.001014158 -0.007320731 -0.005669560 -0.004579172 0.001858436 -0.003420478 -0.000813633 0.006513150 -0.000248927 -0.002731005 -0.005496312 -0.003530009 0.013121320 -0.001307596 -0.001129595 0.002661543 0.006056510 -0.001324563 -0.001068897 -0.005905584 0.001912366 -0.000888993 -0.006944046 0.002823467 0.004594801 -0.002942760 0.003169487 -0.002251885 -0.010338710 0.007478282 -0.011137052 -0.004530253 -0.004104186 0.000130011 0.005298151 0.002307270 0.043561396 0.010304608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.26696608671 -1014.26699588361 -0.000029796900 -1014.26699508435 0.000000799261 -1014.26699607082 -0.000000986473 -1014.26699609874 -0.000000027925 -1014.26699610783 -0.000000009082 -1014.26699610849 -0.000000000664 -1014.26699610854 -0.000000000051 -1014.26699610850 0.000000000045 -1014.26699611 9 1.009201697289e+03 -6.481273490945e+03 2.398554562209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759781 -18.717394 -14.049151 -14.005674 -13.994293 -9.977886 -9.944595 -9.943430 -9.938405 -9.936288 -9.935382 -9.935153 -9.932071 -9.910455 -9.908579 -9.908547 -9.904999 -9.904265 -9.902037 -9.894810 -9.890792 -9.871695 -9.868062 -0.932563 -0.927874 -0.904040 -0.844436 -0.829739 -0.761254 -0.734404 -0.714098 -0.696832 -0.670748 -0.661350 -0.641576 -0.634316 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N 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 -0.231607 -0.222104 -0.248650 -0.335746 -0.372651 -0.273015 -0.032386 -0.087658 -0.583861 -0.045511 0.350369 0.341249 0.169281 0.251947 -0.357406 -0.752698 -0.740560 -0.456671 -0.680975 -0.385850 -0.402404 -0.223192 -0.508645 0.236259 0.227538 0.273732 0.255363 0.208734 0.298512 0.207757 0.191548 0.196859 0.210119 0.268732 0.205669 0.216150 0.224694 0.271927 0.247618 0.228712 0.211164 0.247974 0.304053 0.233754 0.226963 0.195845 0.198993 0.240075 0.00000 -9.97789 -9.94459 -9.94343 -9.93841 -9.93629 -9.93538 -9.93515 -9.93207 -9.91046 -9.90858 -9.90855 -9.90500 -9.90426 -9.90204 -9.89481 -9.89079 -9.87169 -9.86806 -0.93256 -0.92787 -0.90404 -0.84444 -0.82974 -0.76125 -0.73440 -0.71410 -0.69683 -0.67075 -0.66135 -0.64158 -0.63432 -0.60192 -0.59182 -0.58603 -0.56074 -0.54892 -0.54073 -0.52670 -0.49749 -0.49135 -0.48133 -0.45063 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13240 0.85936 0.94701 0.91138 1.10699 1.10771 1.19205 0.28822 0.36746 0.34451 1.13250 0.85918 0.96885 0.86692 1.30657 1.03736 1.03673 0.45192 0.31997 0.29762 1.15910 0.83116 0.79446 0.78399 1.23945 0.90375 0.93710 0.45316 0.08977 0.06853 1.15919 0.83102 0.82596 0.73890 1.00441 1.07810 1.02027 0.14002 0.31058 0.22583 1.15912 0.83116 0.82615 0.72228 1.01717 1.01379 1.09510 0.20688 0.18594 0.34975 1.17441 0.81388 0.73115 0.64211 0.87615 0.81796 0.88547 0.08679 0.04378 0.15801 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0.94550 0.96422 0.77535 0.22457 0.22304 0.10452 1.17438 0.81395 0.75089 0.55791 0.88947 0.88825 0.83716 0.20236 0.09685 0.19638 1.17432 0.81415 0.74438 0.54230 0.88445 0.91394 0.83717 0.11665 0.17777 0.18903 1.17440 0.81414 0.75249 0.53206 0.88113 0.89227 0.83326 0.09243 0.03985 0.20330 1.17437 0.81433 0.74823 0.65932 0.79864 0.95091 0.88043 0.10769 0.21104 0.15410 0.51549 0.24760 0.51455 0.25202 0.50944 0.21224 0.51340 0.21970 0.51293 0.27481 0.49822 0.19990 0.51366 0.28749 0.51399 0.29748 0.51074 0.29540 0.51098 0.27762 0.51015 0.22956 0.51056 0.29292 0.51103 0.27511 0.51040 0.25913 0.51491 0.21335 0.50864 0.23511 0.51198 0.25864 0.51320 0.26599 0.51409 0.23600 0.49382 0.20094 0.51469 0.25379 0.51582 0.26131 0.51253 0.28958 0.51257 0.28985 0.51374 0.24823 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 O O N N N 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 -0.257090 -0.277625 -0.260469 -0.334290 -0.407314 -0.229711 -0.045350 -0.067079 -0.618268 -0.062183 0.375308 0.336244 0.171807 0.261631 -0.337761 -0.731067 -0.725930 -0.439156 -0.680286 -0.407603 -0.394140 -0.215326 -0.499063 0.236913 0.233427 0.278325 0.266895 0.212262 0.301879 0.198851 0.188532 0.193862 0.211404 0.260292 0.196520 0.213861 0.230473 0.271736 0.256251 0.229382 0.220805 0.249915 0.305243 0.231524 0.222872 0.197886 0.197585 0.238029 0.00000 -9.76532283e-01 -2.43421863e+00 6.24608035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4821 -6.1872 1.5876 6.8529 -121.6818 -137.5017 -136.1891 13.7280 0.8826 2.2243 10.1091 -5.7109 -4.3982 13.7280 0.8826 2.2243 -83.3782 -157.0314 -8.8366 -18.3253 -23.2791 9.3018 -11.1753 -12.7025 25.4674 -12.6525 -4324.8378 -3709.8727 -1062.8337 -158.8802 -115.9491 9.8487 -37.5439 -45.9154 -2.4904 -1399.2199 -871.9486 -878.7476 9.7381 23.7665 -94.4518 0 -1014.2669961 6.664E-9 3.38E-5 7.5158409,-4.2458824,-3.2699585,10.206412,0.6561707,1.6537074 C01 [X(C18H25N3O2)] -0.9765323 -2.4342186 0.624608 @ 0.000005311 0.000057470 0.000022475 -0.000023237 -0.000062017 0.000059235 0.000058050 0.000051416 -0.000026158 -0.000005454 -0.000029265 0.000080490 0.000014077 -0.000040910 -0.000039298 -0.000114866 -0.000038530 -0.000006403 -0.000004607 0.000022480 -0.000013174 0.000006581 -0.000089611 -0.000167157 -0.000012797 0.000099811 0.000118137 0.000032063 -0.000003681 0.000024143 -0.000041139 -0.000013451 -0.000000292 -0.000048310 -0.000044971 -0.000008563 0.000062382 0.000102828 -0.000108101 0.000006293 0.000025201 0.000034758 -0.000003913 -0.000021019 0.000005517 0.000001939 0.000024348 0.000004944 0.000016575 0.000014016 0.000013593 -0.000018586 0.000034354 0.000012521 -0.000019841 -0.000020462 0.000037909 -0.000013394 -0.000011769 -0.000034568 -0.000003592 -0.000016076 0.000025979 0.000024188 -0.000007901 -0.000002532 0.000008155 -0.000006405 0.000003825 0.000030247 0.000000787 0.000001505 -0.000007421 -0.000003183 -0.000003857 -0.000019967 0.000029678 0.000034146 0.000016503 0.000002669 -0.000013866 -0.000016666 -0.000014008 -0.000011434 0.000019025 -0.000008428 -0.000007570 -0.000002597 -0.000023875 0.000017646 -0.000010971 -0.000028082 0.000011230 0.000001480 -0.000008904 0.000000570 0.000019368 0.000005747 -0.000007612 -0.000006302 -0.000001430 -0.000007740 -0.000006216 0.000000127 0.000001429 0.000011600 0.000013387 -0.000015711 0.000007301 -0.000013670 -0.000023791 -0.000007152 -0.000002025 -0.000008816 -0.000011008 0.000010817 -0.000011958 -0.000013500 -0.000001095 -0.000008175 0.000029250 0.000022565 -0.000029063 0.000020531 0.000011423 -0.000000541 -0.000001427 -0.000002560 0.000014429 0.000006211 -0.000006010 -0.000011691 0.000015629 0.000007925 0.000000068 0.000006143 -0.000015816 0.000021944 -0.000009031 -0.000017106 0.000005006 0.000003095 0.000015212 0.000016569 290.21149999999983 AuxInfo=1/0/N:16,17,19,23,22,21,20,9,18,15,7,11,8,14,12,10,6,13,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,14.3,15.3,16.3,18.3,22.1/rA:48OO1NNNCCCCC3C3C3C3C3CCCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4;s8;;s9s10;s3s10;s2s4s6;s5s10;s1s8;s7;s7;s5s11;s3;s12;s14;s20s21;s1;s6;s7;s8;s9;s9;s4;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s5;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000178789 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.21149999999983 0 1 AuxInfo=1/0/N:16,17,19,23,22,21,20,9,18,15,7,11,8,14,12,10,6,13,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,14.3,15.3,16.3,18.3,22.1/rA:48OO1NNNCCCCC3C3C3C3C3CCCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4;s8;;s9s10;s3s10;s2s4s6;s5s10;s1s8;s7;s7;s5s11;s3;s12;s14;s20s21;s1;s6;s7;s8;s9;s9;s4;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s5;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23481.inp" -scrdir="/scratch/" chk=000178789-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 000178789 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000073 0.072191 0.024991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.484524e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2059.2502372290 280 652 280 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 48 48 48 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 0 290.21149999999983 AuxInfo=1/0/N:16,17,19,23,22,21,20,9,18,15,7,11,8,14,12,10,6,13,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,14.3,15.3,16.3,18.3,22.1/rA:48OO1NNNCCCCC3C3C3C3C3CCCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4;s8;;s9s10;s3s10;s2s4s6;s5s10;s1s8;s7;s7;s5s11;s3;s12;s14;s20s21;s1;s6;s7;s8;s9;s9;s4;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s5;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.590476 0.000000 5.901675 3.129978 0.000000 2.982850 2.333200 2.973781 0.000000 5.870395 6.540232 4.837809 4.887901 0.000000 5.398130 2.478315 1.492176 2.468348 5.783498 0.000000 6.601535 2.950784 2.555001 3.798790 7.246720 1.545691 0.000000 2.427496 2.855730 3.858006 1.475561 4.591119 3.733921 5.026516 0.000000 3.835048 3.337905 3.510227 2.481090 3.736025 3.988086 5.294031 1.575830 0.000000 5.297550 4.598024 2.545927 3.244427 2.296130 3.546612 4.967803 3.465662 2.710391 0.000000 4.515986 4.346869 3.315924 3.019277 2.293221 4.127759 5.568203 2.590915 1.514780 1.469235 0.000000 5.866205 4.217966 1.437349 3.260450 3.640462 2.530432 3.794235 3.991397 3.498253 1.443740 2.700674 0.000000 4.166364 1.274604 2.375133 1.388270 5.722138 1.552380 2.585940 2.472217 3.069440 3.712512 3.714885 3.256873 0.000000 6.044893 6.022782 3.821027 4.449715 1.398088 4.812978 6.212786 4.573414 3.825985 1.447629 2.339884 2.469799 5.080175 0.000000 1.461783 4.287944 5.056734 2.485173 4.511650 4.909301 6.279204 1.530484 2.578041 4.062560 3.125353 4.852467 3.774076 4.783342 0.000000 6.540993 3.337118 3.891985 4.164354 8.258897 2.531330 1.546754 5.461724 6.112731 6.062874 6.545080 4.996406 3.072338 7.283043 6.563413 0.000000 7.876024 4.422559 3.027793 5.005373 7.654653 2.547965 1.543995 6.263647 6.336753 5.403832 6.309462 4.019133 3.944038 6.446951 7.452388 2.552999 0.000000 4.972919 5.683794 4.601956 4.174195 1.397702 5.449059 6.918600 3.539464 2.557770 2.294175 1.397177 3.728605 5.047622 2.277868 3.529360 7.872582 7.578369 0.000000 6.583187 3.176414 1.475055 3.778540 5.336924 2.556552 3.111116 4.277449 3.560656 3.232430 3.634745 2.512191 2.992616 4.518962 5.650543 4.546107 3.596371 4.911128 0.000000 6.886959 5.401699 2.441898 4.383403 4.158718 3.287018 4.284112 5.263608 4.866661 2.451060 3.893421 1.415185 4.362626 2.776687 5.955207 5.433813 4.027428 4.655512 3.543044 0.000000 7.080391 6.926297 4.333294 5.367529 2.530370 5.281748 6.544945 5.754557 5.141442 2.524163 3.701528 2.902631 5.881514 1.411957 5.942265 7.612059 6.471089 3.654179 5.182668 2.457646 0.000000 7.425214 6.634721 3.770324 5.305333 3.748549 4.621226 5.683064 6.015430 5.545345 2.862650 4.290318 2.489034 5.551151 2.405642 6.424219 6.756302 5.369068 4.639931 4.767878 1.421631 1.407232 0.000000 1.460126 6.044638 7.144847 4.302295 6.358398 6.675832 7.915571 3.753923 4.992709 6.220411 5.449617 6.917677 5.553478 6.702600 2.424222 7.790613 9.121009 5.589807 7.906022 7.810502 7.663821 8.143450 0.000000 5.320915 3.340007 2.101756 2.618470 5.687782 1.108218 2.175266 4.029070 4.456857 3.587244 4.355116 2.565367 2.200196 4.639394 4.923042 2.763543 2.804760 5.542293 3.452105 2.970495 4.914725 4.174112 6.451160 0.000000 6.879082 2.643677 2.809005 4.110951 7.548263 2.155569 1.107919 5.109363 5.224234 5.276091 5.691250 4.215403 2.753721 6.611513 6.504472 2.156933 2.177551 7.078903 2.807059 4.898554 7.082629 6.317234 8.270803 3.072730 0.000000 2.573961 2.552675 4.430264 2.090271 5.604688 4.141458 5.197672 1.104179 2.185212 4.439227 3.511312 4.836915 2.658452 5.617010 2.157822 5.481761 6.577336 4.456602 4.623283 6.148198 6.809096 7.008529 3.972444 4.596013 5.110621 0.000000 4.572293 2.734469 3.048324 2.697215 4.439563 3.593766 4.694908 2.164504 1.103433 3.010214 2.179718 3.423110 2.743760 4.304226 3.491732 5.628793 5.745561 3.381932 2.736089 4.836905 5.522068 5.719918 5.855681 4.304764 4.440952 2.425365 0.000000 4.062041 4.103724 4.559625 3.426851 4.035224 5.065624 6.314345 2.192645 1.107591 3.558436 2.154294 4.509341 4.046709 4.456460 2.805118 7.098467 7.386480 2.676563 4.417047 5.854831 5.843854 6.417658 5.078257 5.556448 6.148619 2.498459 1.772616 0.000000 3.224052 3.223611 2.962780 1.023585 4.422872 2.549691 4.003207 2.134711 2.931983 2.853241 2.957505 2.862949 2.068557 3.864488 2.671057 4.399575 4.979298 3.972094 4.063238 3.776474 4.632274 4.557180 4.321158 2.293295 4.531694 2.980825 3.311485 3.911656 0.000000 2.125459 4.850029 4.958504 2.705715 3.805004 4.915669 6.385789 2.193856 2.927760 3.591832 2.903614 4.463506 4.078396 4.055492 1.114768 6.741944 7.389060 3.102218 5.747422 5.389716 5.109715 5.666614 2.672385 4.727828 6.757043 3.091188 3.909943 3.304040 2.456190 0.000000 2.122850 4.954006 5.762356 3.431336 4.553949 5.794424 7.158929 2.167110 2.716448 4.519367 3.319699 5.509264 4.618004 5.116977 1.114150 7.526623 8.334937 3.410500 6.157998 6.662210 6.381314 7.038317 2.709053 5.904497 7.274322 2.562523 3.700950 2.486254 3.682823 1.798417 0.000000 6.493286 4.035756 4.202361 4.282069 8.231045 2.799928 2.202639 5.692477 6.458622 6.126341 6.726597 5.055358 3.471320 7.210063 6.597333 1.107972 2.836147 7.973647 5.137217 5.290377 7.403550 6.500233 7.613782 2.571997 3.092021 5.851674 6.136598 7.485104 4.287302 6.633569 7.635514 0.000000 7.557836 4.126959 4.730705 5.232740 9.274772 3.498820 2.193135 6.479703 7.079852 7.041148 7.546974 5.904028 4.072029 8.262790 7.621311 1.105348 2.783837 8.894636 5.202839 6.256022 8.535613 7.596748 8.810527 3.778377 2.514743 6.413592 6.504240 8.039003 5.501359 7.836234 8.563072 1.786337 0.000000 5.848783 2.744500 4.187277 3.764285 8.278697 2.784776 2.198979 4.926440 5.750115 6.165733 6.404322 5.303068 2.716497 7.452837 6.012300 1.103492 3.516200 7.728100 4.740149 5.960888 7.957060 7.262385 7.126036 3.128894 2.485170 4.772313 5.299855 6.652093 4.195842 6.344521 6.943516 1.795637 1.786480 0.000000 7.916807 5.022352 3.434972 5.169746 7.665709 2.848657 2.198356 6.534573 6.728355 5.510926 6.546954 4.112661 4.317728 6.395520 7.557158 2.798294 1.108166 7.733641 4.328114 3.828496 6.240577 5.042212 9.053036 2.654167 3.105058 6.958686 6.293249 7.818350 4.944342 7.362081 8.508135 2.628854 3.108474 3.828340 0.000000 8.753075 5.034770 4.025786 5.928837 8.724506 3.511001 2.192972 7.164348 7.254154 6.464787 7.323941 5.086690 4.763412 7.521281 8.402616 2.820171 1.105652 8.616453 4.350928 5.072464 7.525299 6.387328 10.025026 3.827141 2.506686 7.366438 6.577447 8.271337 5.985836 8.405876 9.279041 3.219507 2.597582 3.815518 1.786468 0.000000 8.154367 4.689176 2.663461 5.194014 7.156185 2.776659 2.201543 6.322179 6.124126 4.951579 5.942417 3.549594 4.204625 5.925236 7.538753 3.520866 1.104735 7.157919 3.041232 3.492147 5.908398 4.812763 9.402038 3.132818 2.555564 6.718990 5.497101 7.146203 5.134306 7.423183 8.337269 3.839060 3.813458 4.372712 1.788584 1.792379 0.000000 5.024893 6.234264 5.551558 4.788497 2.171381 6.330196 7.788786 3.862142 2.930057 3.362688 2.243872 4.781924 5.733913 3.305698 3.608704 8.679748 8.546664 1.089018 5.737274 5.743755 4.632432 5.695948 5.487826 6.466406 7.880114 4.639167 3.830514 2.623123 4.702209 3.331675 3.153512 8.813941 9.704979 8.431706 8.738394 9.566600 8.150594 0.000000 6.181092 2.396591 2.152565 3.540486 5.809457 2.728191 3.178644 3.866162 3.269947 3.789991 3.803621 3.296904 2.630809 5.176104 5.351467 4.410857 4.040719 5.131189 1.108381 4.474867 6.012079 5.702950 7.573097 3.767893 2.616037 3.962569 2.265635 4.027137 4.091540 5.661425 5.808949 5.147683 5.047863 4.368183 4.856295 4.684394 3.721032 5.815071 0.000000 6.820707 3.950900 2.112816 4.227789 4.705362 3.442950 4.179837 4.445881 3.373149 2.886049 3.206066 2.550963 3.740023 4.017698 5.705487 5.611037 4.548938 4.312727 1.103088 3.592946 4.767134 4.582237 8.068161 4.199873 3.908113 4.890553 2.644377 4.085100 4.438865 5.737741 6.055262 6.140106 6.298392 5.773843 5.197738 5.324998 3.850237 5.109303 1.797022 0.000000 7.599395 3.841602 2.143031 4.725195 6.238330 3.042646 3.083586 5.336097 4.662729 4.145476 4.697715 3.211962 3.764864 5.317534 6.727398 4.591680 3.201437 5.928601 1.109867 3.912157 5.779968 5.170502 8.938874 3.924575 2.655675 5.614922 3.792442 5.486592 4.978899 6.812264 7.259363 5.249267 5.043365 4.959296 4.072608 3.760802 2.489473 6.774167 1.791812 1.787318 0.000000 7.511543 5.546347 2.606379 4.844421 5.251859 3.209036 3.836101 5.902445 5.616868 3.434824 4.820834 2.151814 4.558592 3.871183 6.707177 4.973998 3.240992 5.694677 3.682923 1.095409 3.444611 2.184307 8.494110 2.873723 4.527149 6.688285 5.435778 6.651280 4.301671 6.211436 7.489005 4.805265 5.667570 5.672145 2.942332 4.221780 2.708735 6.778809 4.636889 3.959781 3.773468 0.000000 6.536050 7.543811 5.814141 5.829442 1.017299 6.761711 8.223366 5.479804 4.656974 3.279109 3.270088 4.561386 6.717390 2.151305 5.215200 9.223827 8.571044 2.155909 6.307333 4.900931 2.875758 4.242340 6.842197 6.604075 8.548969 6.485684 5.399450 4.824671 5.319139 4.444090 5.149974 9.147909 10.243684 9.255648 8.529328 9.644283 8.047693 2.557105 6.803051 5.624978 7.173801 5.991239 0.000000 7.786685 7.986683 5.427396 6.336489 2.859301 6.359890 7.616040 6.637085 6.013512 3.515629 4.525756 3.997953 6.935058 2.193811 6.652042 8.654288 7.483116 4.183366 6.238398 3.457601 1.095568 2.186879 8.213321 5.938943 8.171922 7.712429 6.474390 6.611554 5.564312 5.740530 7.007533 8.390866 9.576070 9.006410 7.191517 8.523173 6.905998 5.027525 7.070585 5.754207 6.811705 4.358116 2.809366 0.000000 8.350555 7.540157 4.620576 6.250604 4.678838 5.367906 6.262608 7.048218 6.633756 3.957820 5.383454 3.467503 6.437932 3.407675 7.419216 7.279061 5.717036 5.674511 5.622233 2.180293 2.171462 1.095528 9.009599 4.824518 6.965976 8.035851 6.784084 7.512874 5.459536 6.617541 8.063975 6.928376 8.043138 7.894037 5.247585 6.659860 5.167006 6.709730 6.604719 5.485342 5.875766 2.506115 5.031260 2.521740 0.000000 2.136464 6.476326 7.110442 4.458912 5.944354 6.700586 8.013176 4.110787 5.237462 5.976753 5.386741 6.691970 5.785405 6.260986 2.717817 7.939712 9.083601 5.400320 8.016374 7.424684 7.087341 7.600129 1.111799 6.317516 8.488117 4.579886 6.164295 5.430973 4.216967 2.485678 3.114997 7.636928 8.992813 7.404020 8.900188 10.038904 9.332456 5.384057 7.833920 8.140269 9.040875 8.137764 6.341662 7.544486 8.397227 0.000000 2.137290 6.606836 7.735078 4.970905 6.447981 7.416004 8.694671 4.127885 5.150335 6.598431 5.640664 7.462661 6.225034 7.005627 2.723287 8.669757 9.919597 5.585076 8.361540 8.423476 8.062366 8.690521 1.111997 7.281640 8.961170 4.279101 6.071295 4.996745 5.061520 3.062315 2.532355 8.571153 9.689243 7.977789 9.916757 10.835126 10.124195 5.267468 7.990122 8.407721 9.431361 9.184829 6.844132 8.550497 9.597121 1.805861 0.000000 2.060247 6.426508 7.801237 4.876342 7.408517 7.151643 8.260497 4.487607 5.859177 7.125269 6.416364 7.690639 6.007808 7.669565 3.345411 7.930811 9.508658 6.651139 8.588295 8.551596 8.573588 8.950806 1.101123 6.900264 8.631321 4.529962 6.628590 5.976962 4.946196 3.664607 3.690450 7.714061 8.893147 7.198620 9.412870 10.349796 9.901113 6.574022 8.196208 8.854375 9.578609 9.147535 7.907728 9.142971 9.776764 1.805484 1.804931 0.000000 C18H25N3O2 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 0 290.21149999999983 AuxInfo=1/0/N:16,17,19,23,22,21,20,9,18,15,7,11,8,14,12,10,6,13,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,12.3,14.3,15.3,16.3,18.3,22.1/rA:48OO1NNNCCCCC3C3C3C3C3CCCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4;s8;;s9s10;s3s10;s2s4s6;s5s10;s1s8;s7;s7;s5s11;s3;s12;s14;s20s21;s1;s6;s7;s8;s9;s9;s4;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s20;s5;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2884308 0.2460786 0.1599656 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= 17766 NPrTT= 89811 LenC2= 15926 LenP2D= 50191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.78D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 272 273 273 273 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1013.84638842474 -1013.98148508515 -0.135096660419 -1014.06838496119 -0.086899876032 -1012.04648517264 2.021899788549 -1013.99889392679 -1.952408754147 -1014.24808852920 -0.249194602411 -1014.26503953850 -0.016951009300 -1014.26588066729 -0.000841128794 -1014.26700606010 -0.001125392808 -1014.26704590464 -0.000039844544 -1014.26704863474 -0.000002730100 -1014.26705045255 -0.000001817811 -1014.26705056980 -0.000000117251 -1014.26705080991 -0.000000240103 -1014.26705101788 -0.000000207975 -1014.26705106070 -0.000000042814 -1014.26705106239 -0.000000001695 -1014.26705106274 -0.000000000346 -1014.26705106274 -0.000000000004 -1014.26705106272 0.000000000021 -1014.26705106 20 1.009201382803e+03 -6.481273159110e+03 2.398554488015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945376. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 4.77D+02 9.79D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.53D+02 2.17D+00. 144 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 7.24D-01 7.41D-02. 144 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.91D-04 8.78D-04. 83 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 3.18D-08 1.11D-05. 6 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.83D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.72D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 667 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.867 -11.682 236.688 -14.817 -26.116 171.866 466.929 -41.212 420.168 -36.637 -89.159 330.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6445.600S 2017-09-13T05:30:41.000+02:00 -18.75976 -18.71740 -14.04916 -14.00567 -13.99433 -9.97789 -9.94458 -9.94344 -9.93841 -9.93629 -9.93537 -9.93515 -9.93208 -9.91045 -9.90858 -9.90854 -9.90500 -9.90426 -9.90204 -9.89481 -9.89080 -9.87170 -9.86808 -0.93255 -0.92787 -0.90404 -0.84444 -0.82974 -0.76125 -0.73440 -0.71410 -0.69683 -0.67075 -0.66135 -0.64158 -0.63432 -0.60193 -0.59181 -0.58603 -0.56074 -0.54892 -0.54073 -0.52670 -0.49749 -0.49135 -0.48133 -0.45063 -0.44654 -0.43524 -0.43378 -0.42586 -0.42218 -0.40996 -0.40541 -0.39619 -0.38831 -0.38453 -0.37833 -0.36936 -0.36723 -0.35925 -0.35063 -0.34908 -0.34618 -0.34363 -0.33649 -0.32740 -0.32634 -0.32239 -0.31409 -0.30604 -0.30399 -0.29868 -0.29555 -0.28345 -0.27967 -0.27056 -0.26343 -0.24469 -0.20944 -0.20569 -0.20224 -0.19474 -0.18174 -0.15145 -0.05212 -0.02165 -0.00978 0.01494 0.04288 0.05147 0.06599 0.08285 0.08875 0.09409 0.09651 0.09836 0.10370 0.10939 0.11222 0.12040 0.12808 0.13092 0.13153 0.13251 0.14166 0.14860 0.15237 0.15396 0.15586 0.16223 0.16446 0.17127 0.17318 0.17444 0.17828 0.18230 0.18251 0.18976 0.19400 0.19902 0.20546 0.20740 0.20859 0.21428 0.22201 0.22263 0.23171 0.23600 0.23937 0.24871 0.25096 0.25724 0.26168 0.26536 0.27542 0.28224 0.28837 0.29122 0.29602 0.30790 0.31454 0.32230 0.32554 0.33038 0.33626 0.33763 0.34251 0.34760 0.35170 0.35739 0.36021 0.36589 0.37152 0.37252 0.37711 0.38289 0.39025 0.39311 0.39598 0.40703 0.41245 0.41608 0.42302 0.42954 0.43970 0.44221 0.45135 0.45400 0.46862 0.47276 0.48166 0.48832 0.49453 0.50752 0.52038 0.52147 0.53161 0.54068 0.54585 0.55330 0.55582 0.55973 0.57269 0.58218 0.60136 0.60905 0.62014 0.63267 0.65749 0.66681 0.67280 0.68772 0.70284 0.71631 0.74213 0.77252 0.78498 0.78891 0.80623 0.81769 0.82577 0.83353 0.84515 0.85296 0.86372 0.87301 0.90058 0.90180 0.92358 0.92775 0.93076 0.93808 0.95491 0.97123 0.98833 0.99504 1.00256 1.01338 1.02849 1.03814 1.04781 1.05468 1.06498 1.07296 1.08943 1.10031 1.10632 1.12290 1.12852 1.13234 1.14762 1.15170 1.16384 1.16955 1.18196 1.18452 1.19294 1.19745 1.21579 1.24400 1.25858 1.27361 1.29642 1.31249 1.31906 1.33335 1.35293 1.38645 1.41525 1.45677 1.47540 1.49925 1.53819 1.70216 1.74569 1.80934 22.32054 22.47581 22.52050 22.53712 22.55396 22.56845 22.58607 22.59865 22.61198 22.64083 22.65357 22.66701 22.67387 22.68874 22.69970 22.71735 22.76704 22.80296 31.49446 31.53513 31.62669 41.53719 41.61852 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 O O N N N 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 -0.257084 -0.277508 -0.260479 -0.334152 -0.407293 -0.230023 -0.044985 -0.067022 -0.618691 -0.062117 0.375361 0.336108 0.171636 0.261644 -0.337738 -0.731298 -0.725944 -0.439194 -0.680232 -0.407668 -0.394147 -0.215253 -0.499049 0.236979 0.233383 0.278346 0.267023 0.212343 0.301890 0.198869 0.188520 0.193906 0.211435 0.260308 0.196515 0.213860 0.230463 0.271747 0.256268 0.229387 0.220800 0.249960 0.305249 0.231526 0.222871 0.197887 0.197578 0.238017 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 O N N N C C C C C C C C C C C C C C C C C C -0.257084 -0.277508 -0.260479 -0.032262 -0.102044 0.006955 0.188398 0.211324 -0.139325 -0.062117 0.375361 0.336108 0.171636 0.261644 0.049651 -0.065649 -0.085106 -0.167447 0.026223 -0.157708 -0.162621 0.007619 0.134432 0.00000 -1.81626166e+00 1.88733328e+00 -6.37551934e-01 2.57867473e+02 -1.16821634e+01 2.36687656e+02 -1.48166184e+01 -2.61163556e+01 1.71865781e+02 -7.1308 -3.1840 -0.0002 0.0006 0.0007 9.1450 29.7580 51.0583 61.7971 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5834 51.0169 61.7942 65.7937 71.4954 86.6084 100.6327 107.6233 153.5554 156.1088 162.7256 182.6014 195.5008 204.7092 216.3072 221.7236 223.6058 232.4003 247.6822 267.1010 274.3140 314.7049 326.5192 336.7258 366.4048 379.0158 407.4578 418.9344 448.4786 464.3272 491.7442 515.6487 520.6331 541.1417 565.9009 580.7937 600.1178 625.7762 644.3878 670.2513 705.9547 714.4772 748.6318 751.0000 792.1302 802.5454 810.9976 843.1312 873.0837 884.7267 891.8327 899.1900 902.7769 922.5394 925.0475 944.5407 957.0976 959.9235 980.2916 1025.1716 1040.5806 1058.9884 1071.5390 1091.2659 1094.3829 1104.8930 1113.5946 1119.2616 1125.8725 1136.4440 1149.4493 1152.6439 1172.7750 1187.6552 1193.0142 1203.4670 1205.7105 1211.7832 1244.0248 1244.2967 1262.8553 1274.2876 1284.3083 1312.2972 1318.2748 1331.8013 1343.4917 1349.3303 1361.7966 1372.6100 1373.4407 1382.8030 1391.5361 1413.3064 1416.6625 1436.5926 1437.9483 1457.2631 1458.1791 1466.0419 1466.7775 1468.6892 1472.3757 1476.9520 1482.7358 1484.7431 1488.6909 1491.7378 1512.2998 1547.7652 1564.4926 1593.9723 1616.6729 2901.9168 2920.4313 2937.6774 2951.4922 2966.6946 2971.5021 2988.9938 2989.9526 2996.8628 3002.8704 3006.0114 3054.4720 3056.3629 3066.0454 3066.2953 3078.1894 3082.4982 3088.7474 3104.2445 3127.6151 3142.5958 3161.1713 3215.8628 3515.8492 3610.4055 4.4180 3.5744 3.1465 4.3194 2.3662 3.4764 4.2676 3.3713 1.3592 2.8586 2.8344 3.5789 3.5350 1.1915 2.6671 3.4287 1.2844 1.6007 2.0804 4.7460 2.8266 3.1004 5.8290 3.3276 3.2620 3.9090 2.4983 2.6167 2.9448 3.4810 3.8506 1.8085 2.2606 2.6281 4.8116 1.9076 2.2777 5.1560 5.0124 3.9445 4.7482 3.2358 5.4262 1.6873 2.9369 2.0136 2.9718 2.6952 3.2069 2.4314 1.6110 2.0921 2.9661 1.3580 2.2183 2.6668 1.3371 1.4676 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