Gaussian 09 GINC-KIMIK2158 CBGUSER 000115941 EM64L-G09RevD.01 29-Aug-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 268.2273999999999 1 1 AuxInfo=1/0/N:8,5,6,7,21,22,19,20,17,18,15,16,13,14,4,3,11,12,9,10,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.4/rA:49N4NCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s1;s3;s2;s2;s9;s10;s11;s12s13;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21254.inp" -scrdir="/scratch/" chk=000115941.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115941 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 3 5 6 7 4 9 10 4 8 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 15 12 16 13 17 14 18 14 38 39 40 41 19 42 20 43 21 44 22 45 21 46 22 47 48 49 1.4896 1.533 1.5329 1.533 1.4718 1.4224 1.419 1.5278 1.5228 1.0945 1.0933 1.0924 1.095 1.0926 1.0935 1.0922 1.095 1.0937 1.0911 1.0909 1.0963 1.0909 1.0946 1.0943 1.4162 1.4211 1.4049 1.412 1.514 1.4173 1.5015 1.4064 1.5199 1.0987 1.0982 1.0975 1.0938 1.397 1.0863 1.3962 1.0885 1.3896 1.089 1.3918 1.0875 1.3815 1.086 1.388 1.086 1.0853 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 3 3 3 5 5 6 4 4 9 1 1 1 4 4 8 2 2 2 3 3 24 1 1 1 26 26 27 1 1 1 29 29 30 1 1 1 32 32 33 3 3 3 35 35 36 2 2 11 2 2 12 9 9 13 10 10 14 11 11 11 14 14 38 12 12 12 13 13 40 9 9 19 10 10 20 11 11 21 12 12 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 1 1 1 2 2 2 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 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 5 6 7 6 7 7 9 10 10 4 8 23 8 23 23 3 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 11 15 15 12 16 16 13 17 17 14 18 18 14 38 39 38 39 39 13 40 41 40 41 41 19 42 42 20 43 43 21 44 44 22 45 45 21 46 46 22 47 47 19 48 48 20 49 49 110.6115 110.5986 110.6106 108.3137 108.3092 108.3134 117.6286 113.8317 128.148 109.2008 108.5627 105.8514 113.9147 111.489 107.4735 111.9755 108.2885 109.0575 114.9863 107.1961 104.9816 108.2238 110.1438 108.6416 107.9153 109.8225 112.0232 110.1742 108.2742 108.7796 107.9117 111.8596 109.7754 110.771 110.9493 106.8973 112.2895 108.0282 107.6617 115.2378 108.802 113.1592 104.127 109.0499 105.6442 124.2554 119.3008 116.4039 121.6872 120.6398 117.6713 125.943 119.7001 114.3566 120.263 120.3519 119.3833 116.2497 108.0324 108.2759 106.324 110.7464 106.7733 109.8414 109.5057 110.8263 108.4965 112.2373 105.8078 122.9945 121.8714 115.0819 121.67 120.7503 117.5495 122.0128 119.8958 118.0893 120.8052 120.3645 118.8303 119.747 120.0024 120.2426 119.8862 119.9797 120.1329 119.1228 120.3573 120.5197 119.6154 120.1621 120.2223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 9 9 9 10 10 10 4 4 10 10 4 4 9 9 1 1 1 8 8 8 23 23 23 1 1 1 4 4 4 23 23 23 2 2 15 15 2 2 11 11 2 2 16 16 2 2 12 12 9 9 9 17 17 17 9 9 13 13 10 10 10 18 18 18 10 10 14 14 11 11 11 38 38 38 39 39 39 9 9 42 42 10 10 43 43 11 11 44 44 12 12 45 45 15 15 46 46 16 16 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 9 9 9 9 10 10 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 13 13 17 17 17 17 14 14 14 14 14 14 18 18 18 18 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 4 8 23 4 8 23 4 8 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 24 25 3 24 25 11 15 11 15 12 16 12 16 2 24 25 2 24 25 2 24 25 35 36 37 35 36 37 35 36 37 13 17 13 17 19 42 19 42 14 18 14 18 20 43 20 43 14 38 39 14 38 39 21 44 21 44 13 40 41 13 40 41 22 45 22 45 12 40 41 12 40 41 12 40 41 21 46 21 46 22 47 22 47 19 48 19 48 20 49 20 49 17 48 17 48 18 49 18 49 55.2688 -179.9977 -64.8713 175.2684 -59.9981 55.1283 -64.733 60.0005 175.1269 168.3446 -73.8981 49.1452 46.9844 164.7417 -72.215 -70.2833 47.474 170.5173 75.0796 -167.1206 -47.8705 -163.5523 -45.7524 73.4977 -46.2873 71.5125 -169.2373 -59.5397 65.8807 -177.0011 179.0876 -55.492 61.6262 61.8197 -172.7598 -55.6416 62.0397 -65.7737 -179.4907 -124.5542 107.6323 -6.0846 -160.0919 22.2932 27.584 -150.031 136.6344 -42.8758 -50.7987 129.691 -179.7453 -55.5941 60.6866 58.7086 -177.1402 -60.8595 -63.1336 61.0176 177.2983 51.0363 167.4931 -75.4117 172.9353 -70.6078 46.4873 -63.0294 53.4275 170.5226 3.5602 -176.2064 -178.7619 1.4716 177.2826 0.0413 -0.5166 -177.7579 0.096 -179.4129 179.6202 0.1112 179.5048 -2.5466 -0.0247 177.924 25.7391 145.0871 -99.6275 -154.4835 -35.1354 80.1499 -1.5322 179.0018 178.6752 -0.7908 67.3773 -173.5693 -57.2135 -113.109 5.9444 122.3002 -0.1005 179.9461 -179.6138 0.4328 -75.475 164.8539 48.296 164.2551 44.584 -71.9739 48.6289 -71.0422 172.3998 -0.4731 -179.4469 176.9403 -2.0335 -0.0757 179.522 -178.0873 1.5104 0.5153 -179.6114 179.9906 -0.1362 -0.0015 -179.8593 179.9525 0.0948 0.4792 -179.3938 179.4505 -0.4225 0.0883 179.946 -179.5087 0.3489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 294 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= 17391 NPrTT= 87279 LenC2= 15799 LenP2D= 50045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.10D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00230 0.00232 0.00304 0.00347 0.00560 0.00764 0.00861 0.01238 0.01349 0.01415 0.01585 0.01728 0.01791 0.01920 0.01985 0.02029 0.02043 0.02058 0.02097 0.02117 0.02190 0.02195 0.02221 0.02223 0.02237 0.02283 0.02829 0.03503 0.03649 0.04671 0.04759 0.04986 0.05092 0.05189 0.05373 0.05502 0.05570 0.05629 0.05719 0.05746 0.05808 0.05843 0.05922 0.05966 0.06330 0.06370 0.06879 0.08912 0.09147 0.09223 0.10106 0.11994 0.12601 0.14096 0.15081 0.15474 0.15646 0.15839 0.15958 0.15990 0.15995 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16011 0.16041 0.16081 0.16132 0.16257 0.16539 0.19553 0.20626 0.21352 0.21994 0.22036 0.22555 0.22573 0.22737 0.23948 0.24036 0.24704 0.27236 0.27777 0.28556 0.29282 0.29674 0.29994 0.30266 0.30547 0.32073 0.32908 0.33591 0.33789 0.33919 0.33960 0.34108 0.34213 0.34238 0.34299 0.34322 0.34371 0.34397 0.34423 0.34548 0.34596 0.34612 0.34710 0.34734 0.34798 0.34844 0.34909 0.35035 0.35092 0.35226 0.35280 0.35320 0.35358 0.35705 0.35714 0.37648 0.39011 0.40282 0.40959 0.41112 0.41690 0.42283 0.44355 0.45144 0.45631 0.46175 0.46661 0.47187 0.48917 0.50813 RFO step: Lambda=-4.20882597D-07. 1 2 3 0.00270131 0.00000331 0.00000000 0.00000176 0.00000018 0.00000018 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 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1.86756 -0.18241 -2.68590 0.44350 0.77042 -2.38337 2.31141 -0.79415 -1.13649 2.04113 -2.78454 -0.58915 1.46909 1.29862 -2.78918 -0.73094 -0.80690 1.38848 -2.83646 1.21649 -3.01000 -0.96843 -2.86290 -0.80621 1.23536 -0.77870 1.27800 -2.96362 -0.03548 3.12445 3.11834 -0.00491 -3.12041 0.09645 0.00960 -3.05673 0.07997 -3.10973 -3.09782 -0.00434 3.09550 -0.08204 -0.00994 3.09570 0.33663 2.48279 -1.80601 -2.82295 -0.67678 1.31761 -0.00505 -3.14018 -3.13031 0.01774 1.15970 -3.02313 -0.96332 -1.93223 0.16812 2.22793 0.01693 -3.13656 3.10940 -0.04409 -1.21188 2.96045 0.93279 2.93576 0.82489 -1.20277 0.93714 -1.17372 3.08181 -0.00423 -3.11758 3.06342 -0.04993 0.01188 3.13294 -3.09390 0.02716 0.01049 -3.13941 -3.13764 -0.00435 -0.01514 3.13309 3.13845 0.00349 -0.00569 -3.13893 3.10746 -0.02578 0.00052 3.13547 -3.12046 0.01449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000027 0.009805 0.002702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.952745e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 3 5 6 7 4 9 10 4 8 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 15 12 16 13 17 14 18 14 38 39 40 41 19 42 20 43 21 44 22 45 21 46 22 47 48 49 1.5879 1.53 1.5289 1.5259 1.4725 1.4463 1.4519 1.5627 1.5365 1.1062 1.1103 1.1026 1.1011 1.0982 1.1002 1.0977 1.1013 1.1008 1.0991 1.0991 1.1012 1.1016 1.1027 1.105 1.4341 1.4271 1.4207 1.4176 1.53 1.4204 1.5133 1.4156 1.5476 1.1066 1.1087 1.1044 1.1082 1.4086 1.0945 1.4112 1.0965 1.4085 1.0969 1.4125 1.0963 1.4103 1.0955 1.4133 1.095 1.0941 1.0946 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 3 3 3 5 5 6 4 4 9 1 1 1 4 4 8 2 2 2 3 3 24 1 1 1 26 26 27 1 1 1 29 29 30 1 1 1 32 32 33 3 3 3 35 35 36 2 2 11 2 2 12 9 9 13 10 10 14 11 11 11 14 14 38 12 12 12 13 13 40 9 9 19 10 10 20 11 11 21 12 12 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 1 1 1 2 2 2 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 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 5 6 7 6 7 7 9 10 10 4 8 23 8 23 23 3 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 11 15 15 12 16 16 13 17 17 14 18 18 14 38 39 38 39 39 13 40 41 40 41 41 19 42 42 20 43 43 21 44 44 22 45 45 21 46 46 22 47 47 19 48 48 20 49 49 109.9239 109.6748 111.5769 107.4469 109.0778 109.0434 119.0955 116.2392 122.3394 112.4252 112.0131 103.2316 110.606 108.1098 110.14 108.6159 113.2294 107.0463 111.9505 108.9684 106.8324 108.6977 109.8854 109.0366 109.3522 110.1445 109.7081 109.763 108.6764 109.0252 109.6027 109.9541 109.7976 109.5582 109.4066 108.7321 109.9479 109.5697 109.6061 113.5312 106.6848 113.0317 107.1884 109.2721 106.7063 123.3496 118.1645 118.4819 119.9256 119.7895 120.252 126.5456 117.868 115.5786 119.6719 118.5724 121.6949 117.2952 107.6054 108.6976 108.7985 107.9601 105.9212 111.3591 109.686 111.1026 108.6688 108.9365 106.958 122.2652 119.7271 117.8727 120.4181 119.9622 119.5878 123.2622 117.7477 118.9891 121.361 118.8872 119.7483 119.4869 119.8899 120.6034 119.765 119.9126 120.312 118.632 120.4533 120.913 119.6224 120.1402 120.2363 -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 = 0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 9 9 9 10 10 10 4 4 10 10 4 4 9 9 1 1 1 8 8 8 23 23 23 1 1 1 4 4 4 23 23 23 2 2 15 15 2 2 11 11 2 2 16 16 2 2 12 12 9 9 9 17 17 17 9 9 13 13 10 10 10 18 18 18 10 10 14 14 11 11 11 38 38 38 39 39 39 9 9 42 42 10 10 43 43 11 11 44 44 12 12 45 45 15 15 46 46 16 16 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 9 9 9 9 10 10 10 10 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 13 13 17 17 17 17 14 14 14 14 14 14 18 18 18 18 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 4 8 23 4 8 23 4 8 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 24 25 3 24 25 11 15 11 15 12 16 12 16 2 24 25 2 24 25 2 24 25 35 36 37 35 36 37 35 36 37 13 17 13 17 19 42 19 42 14 18 14 18 20 43 20 43 14 38 39 14 38 39 21 44 21 44 13 40 41 13 40 41 22 45 22 45 12 40 41 12 40 41 12 40 41 21 46 21 46 22 47 22 47 19 48 19 48 20 49 20 49 17 48 17 48 18 49 18 67.1748 -167.5492 -49.087 -174.9021 -49.6262 68.8361 -53.9698 71.3061 -170.2316 174.4684 -65.8992 54.3766 55.1737 174.8061 -64.9181 -62.8987 56.7336 177.0094 66.9945 -173.1536 -53.501 -173.5514 -53.6996 65.953 -55.4567 64.3952 -175.9522 -59.4631 61.1354 -179.1867 178.9011 -60.5004 59.1776 61.8367 -177.5648 -57.8868 69.0086 -56.0083 -173.4729 -127.8912 107.0919 -10.3726 -153.8899 25.3691 44.0856 -136.6554 132.3854 -45.5315 -65.111 116.9721 -159.4684 -33.7025 84.2445 74.4906 -159.7435 -41.7965 -46.1723 79.5936 -162.4594 69.749 -172.4111 -55.4416 -163.9796 -46.1398 70.8298 -44.5335 73.3064 -169.7241 -2.1178 178.9474 178.6253 -0.3094 -178.7388 5.5768 0.5571 -175.1274 4.6521 -178.1346 -177.4407 -0.2275 177.3336 -4.7276 -0.5764 177.3624 19.5131 142.482 -103.2364 -161.5309 -38.5621 75.7195 -0.2634 -179.8962 -179.3146 1.0526 66.4157 -173.2558 -55.2138 -110.7078 9.6207 127.6626 0.9529 -179.7257 178.1071 -2.5715 -69.6029 169.4711 53.2774 168.0403 47.1142 -69.0794 53.5238 -67.4023 176.4041 -0.2242 -178.6152 175.5365 -2.8545 0.6682 179.4973 -177.2783 1.5509 0.6001 -179.8772 -179.7714 -0.2487 -0.8687 179.5191 179.8157 0.2035 -0.3471 -179.8675 178.0322 -1.4882 0.0458 179.6576 -178.7786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:8,5,6,7,21,22,19,20,17,18,15,16,13,14,4,3,11,12,9,10,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.4/rA:49N4NCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s1;s3;s2;s2;s9;s10;s11;s12s13;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.778725 0.000000 1.489633 2.486591 0.000000 2.459685 1.471790 1.527776 0.000000 1.532959 4.227970 2.485301 2.862028 0.000000 1.532891 4.969053 2.485050 3.830776 2.485249 0.000000 1.532985 4.304248 2.485308 2.963579 2.485254 2.485265 0.000000 2.445876 3.015741 1.522830 2.557217 3.821768 2.896572 2.896882 0.000000 4.399749 1.422402 3.037764 2.476095 4.686986 5.352634 5.284180 3.634807 0.000000 4.725961 1.418954 3.553279 2.422239 5.271574 5.980153 4.843851 3.705579 2.555401 0.000000 5.651174 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2.229812 1.110285 2.722530 4.199355 3.026054 3.500128 2.833350 3.167379 4.257236 4.481708 5.216006 5.035638 2.693490 3.349340 5.174302 5.577864 4.028222 4.728748 5.116188 5.689455 2.676680 0.000000 3.052885 2.082306 2.185882 1.102611 3.834691 4.346146 2.955071 2.642092 3.405987 2.459382 4.600468 3.608561 5.063464 4.365539 3.931446 2.584228 5.826099 4.522721 5.334105 3.765760 6.155782 4.594725 3.068140 1.776930 0.000000 2.152529 5.339554 3.506036 4.151700 1.101078 2.638099 2.733035 4.714281 5.489963 6.606934 6.716826 7.708216 7.876012 7.799217 4.730826 6.966937 7.163313 8.936023 5.390458 8.308169 6.613951 9.207613 3.602447 3.676766 4.720190 0.000000 2.165621 3.941557 2.830623 2.823402 1.098179 3.431103 2.698724 4.295386 4.129406 5.156886 5.483403 6.383208 6.678433 6.668324 3.359612 5.405421 6.036883 7.568479 4.254612 6.772197 5.557829 7.744724 2.995875 2.061772 3.491675 1.794366 0.000000 2.156254 4.242463 2.721482 3.443828 1.100199 2.726243 3.443431 4.083757 4.041066 5.654900 5.122406 6.624910 6.356381 6.495190 3.237211 6.299644 5.440374 7.960840 3.774228 7.695055 4.894000 8.434359 2.302183 3.136154 4.336831 1.804771 1.797588 0.000000 2.162704 5.252329 2.832499 4.238334 3.428996 1.097710 2.684710 2.625902 5.825261 6.223588 6.719312 6.821543 7.275245 6.645840 5.912787 6.890705 7.522529 7.940561 6.829931 7.993474 7.592198 8.469656 3.255015 4.694102 4.414515 3.626662 4.282271 3.750989 0.000000 2.151433 5.913321 3.501395 4.758164 2.625387 1.101322 2.744035 3.993344 6.255032 7.084692 7.283723 7.904509 8.143162 7.779077 5.918799 7.646589 7.868272 9.107509 6.653167 8.880977 7.609683 9.549327 3.707563 4.811598 5.127108 2.317054 3.624734 3.003531 1.796959 0.000000 2.155531 4.994706 2.708358 4.202739 2.735178 1.100774 3.442189 3.120343 5.110855 6.239310 5.907710 6.857244 6.708865 6.457790 4.933489 7.090353 6.422326 8.151712 5.565685 8.343778 6.289636 8.818596 2.483030 4.503285 4.797581 3.036146 3.754225 2.532829 1.800389 1.801618 0.000000 2.158476 4.681555 2.799691 3.344117 3.447971 2.733672 1.099067 2.841592 5.694995 5.335604 6.870198 6.219620 7.404252 6.605768 5.841446 5.508827 7.915734 7.114003 7.061014 6.500583 8.023863 7.242119 3.800681 3.638102 2.996044 3.727299 3.717667 4.284920 2.467916 3.135941 3.715808 0.000000 2.156554 4.126433 2.811212 2.662756 2.721539 3.445050 1.099089 3.610266 5.051273 4.858251 6.410611 6.045527 7.185080 6.638012 4.928670 4.785839 7.377154 6.966963 6.162484 5.913448 7.301424 6.918073 3.719984 2.415493 2.454970 3.100572 2.466820 3.711299 3.710757 3.727635 4.282378 1.800050 0.000000 2.149462 5.503631 3.523704 4.055647 2.701035 2.688928 1.101223 4.151351 6.243424 6.401502 7.534916 7.469830 8.360359 7.826022 5.965811 6.504812 8.365942 8.468258 7.014927 7.632016 8.166592 8.545925 4.264534 3.874118 4.018727 2.479573 3.010418 3.719180 2.974289 2.481344 3.714443 1.797620 1.798041 0.000000 2.961553 3.956345 2.219470 3.518835 4.257879 2.726113 3.756358 1.101622 4.547961 4.737234 5.125145 4.974473 5.343627 4.570135 5.127188 5.703572 6.084075 6.098419 6.095609 6.698243 6.529325 6.871807 2.481869 4.399628 3.729682 4.946806 4.861816 4.269399 2.266208 3.794138 2.680575 3.383709 4.394836 4.551697 0.000000 3.515644 2.638330 2.132992 2.624703 4.680091 3.984958 4.093686 1.102673 3.534520 3.079621 4.084192 3.236590 4.079000 3.077059 4.487202 4.101236 5.308732 4.338254 5.631966 5.011262 5.987678 5.111585 2.560204 3.712676 2.676326 5.589299 4.908554 4.742318 3.706276 5.058543 4.025092 3.745469 4.306054 5.121587 1.774091 0.000000 2.842027 3.695460 2.215928 2.922544 4.305822 3.207462 2.882251 1.104966 4.768564 4.155641 5.620099 4.623530 5.794081 4.777694 5.399688 4.736070 6.798778 5.531978 6.627888 5.620875 7.255297 5.975759 3.116399 3.806555 2.601320 4.973961 4.622202 4.716944 2.656980 4.128342 3.701834 2.201819 3.309338 3.827234 1.799457 1.771255 0.000000 6.968144 4.061276 5.473253 5.372659 7.333511 7.465827 8.008413 5.427880 3.429152 4.192172 2.142393 3.464265 1.106608 2.173339 4.551980 5.514392 2.604081 4.405811 4.785774 6.148957 3.984110 5.683248 4.912965 6.072800 5.946820 8.390895 7.351526 6.783705 7.598692 8.492215 6.918206 8.042231 7.964991 8.991294 5.599459 4.573529 6.331537 0.000000 7.286491 3.705812 5.767218 5.172916 7.573958 8.095315 8.109971 5.886569 3.238645 3.396572 2.158213 2.699628 1.108702 2.163904 4.432497 4.463322 2.885185 3.388305 4.829718 4.917628 4.199993 4.466984 5.411024 5.750616 5.614572 8.671651 7.336529 7.179659 8.263854 9.099256 7.729389 8.187289 7.829268 9.137861 6.358259 4.967403 6.635888 1.768308 0.000000 6.986061 3.977664 5.407600 5.165173 7.756892 7.536572 7.659872 4.852491 4.211634 3.443198 3.537709 2.153089 2.170044 1.104430 5.618231 4.613024 4.626511 2.640919 6.352646 4.856364 5.938708 4.050268 5.309266 6.101274 5.289323 8.810692 7.738328 7.515466 7.367766 8.627304 7.267556 7.402515 7.582832 8.732200 5.184139 3.769607 5.430710 2.407832 2.527870 0.000000 5.269381 2.774741 3.705998 3.741562 6.078635 5.769366 6.056545 3.192432 3.098851 2.824466 2.837124 2.173845 2.176290 1.108169 4.419793 4.184408 4.058198 3.331057 5.287367 4.882499 5.143304 4.541747 3.582933 4.735624 4.017778 7.108333 6.173078 5.840807 5.651575 6.859003 5.495712 5.856657 6.094928 7.098473 3.513990 2.176703 3.936685 2.556727 3.078340 1.778133 0.000000 3.659372 2.674410 3.149506 2.560249 2.992361 4.870479 4.520574 4.567723 2.187129 3.923674 3.452814 5.045643 4.821331 5.232170 1.094465 4.420048 3.870877 6.283350 2.150223 5.804958 3.412751 6.613333 2.820016 1.980278 3.558474 3.958744 2.414975 2.750589 5.618140 5.430788 4.763380 5.268838 4.125889 5.183339 5.203767 4.664212 5.229410 5.535221 5.319173 6.332523 5.037758 0.000000 5.191060 2.705916 4.309246 2.775478 5.496749 6.609639 5.028817 4.867845 3.760454 2.182841 4.780700 3.453374 5.152460 4.717486 4.301549 1.096544 5.947855 3.907894 5.590055 2.173001 6.315808 3.434587 4.870088 2.795025 2.398754 6.390021 4.761183 5.903274 6.791177 7.321246 6.967900 5.208678 4.178564 5.959226 5.943386 4.533481 4.886877 6.233650 5.225135 5.581628 4.937152 3.996745 0.000000 7.314497 4.688201 6.065845 5.897496 7.186079 7.890271 8.515913 6.560083 3.432054 5.219297 2.161421 5.023956 2.623939 4.124900 3.875569 6.382114 1.096939 6.068353 3.416364 7.237107 2.164427 7.101672 5.250215 6.222615 6.743480 8.184891 7.115303 6.434530 8.328975 8.762096 7.223209 8.840863 8.399807 9.370883 6.744675 5.965996 7.562623 2.349027 2.844108 4.649739 4.414930 4.967620 6.801942 0.000000 7.971243 4.651871 6.462747 5.738662 8.770912 8.793507 8.252490 5.948659 5.290728 3.429653 4.957769 2.169182 3.777474 2.760287 6.676947 3.908330 6.160916 1.096298 7.604736 3.435596 7.386942 2.175710 6.680724 6.568860 5.487757 9.815464 8.514824 8.768476 8.568436 9.837683 8.777363 7.925172 7.926276 9.352509 6.580167 4.887695 6.171398 4.403415 3.529342 2.382528 3.588361 7.178126 5.004106 6.289395 0.000000 5.488455 4.638103 5.092114 4.894504 4.498192 6.296730 6.622943 6.420273 3.468224 5.832946 3.958967 6.649222 5.481830 6.436579 2.173065 6.507923 3.425303 7.911558 1.095497 7.803130 2.182259 8.431076 4.322921 4.438392 5.952116 5.219514 4.216381 3.745420 7.186440 6.732445 5.826482 7.425272 6.400894 7.111587 6.763615 6.466161 7.277637 5.857907 5.895681 7.439101 6.319084 2.466713 6.206663 4.331713 8.645193 0.000000 7.385246 4.655629 6.394189 5.002079 7.904239 8.694373 7.032595 6.497619 5.714723 3.445499 6.330078 3.942858 6.151459 5.455235 6.538855 2.175230 7.558501 3.437988 7.741002 1.095004 8.205279 2.181416 7.012381 5.245893 4.353703 8.775467 7.218111 8.329205 8.657214 9.461436 9.090586 6.928782 6.220420 7.971102 7.548100 5.924343 6.317177 7.211526 5.910814 5.932938 5.959651 6.410986 2.498797 8.186552 4.344340 8.454579 0.000000 7.119914 5.402979 6.306372 6.202314 6.484659 7.709583 8.400091 7.261303 3.958727 6.341691 3.472736 6.655258 4.673833 6.028280 3.434071 7.301357 2.177876 7.839881 2.184404 8.402182 1.094127 8.644067 5.366535 6.125570 7.232713 7.311019 6.375968 5.596191 8.432706 8.340022 7.007758 9.001163 8.269869 9.043064 7.439653 7.005694 8.271139 4.652813 4.958163 6.793069 6.093546 4.322312 7.354431 2.494726 8.300044 2.530255 9.212827 0.000000 8.545818 5.376393 7.254088 6.144471 9.276171 9.623868 8.430682 6.941103 6.296674 3.925211 6.399561 3.453951 5.628447 4.735498 7.476475 3.437248 7.644663 2.178547 8.562319 2.180301 8.644213 1.094635 7.730440 6.732859 5.590404 10.247688 8.787689 9.517986 9.423008 10.552439 9.852687 8.126780 7.847199 9.474530 7.815340 6.069889 6.865549 6.498855 5.240921 4.734025 5.456950 7.681797 4.340960 7.978236 2.506107 9.471851 2.517214 9.608917 0.000000 0.3439783 0.2340333 0.1696806 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= 269 270 271 271 271 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 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= 17391 NPrTT= 87279 LenC2= 15745 LenP2D= 49715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.57D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 269 269 269 270 270 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -885.942978191587 -886.041975027232 -0.098996835645 -886.275075887016 -0.233100859783 -886.265000706795 0.010075180221 -886.341215873630 -0.076215166835 -886.345063181897 -0.003847308267 -886.345210218282 -0.000147036385 -886.345267734997 -0.000057516714 -886.345270397516 -0.000002662520 -886.345234563846 0.000035833671 -886.345235328925 -0.000000765080 -886.345235244633 0.000000084292 -886.345235361472 -0.000000116839 -886.345235363904 -0.000000002432 -886.345235364137 -0.000000000233 -886.345235364132 0.000000000005 -886.345235364165 -0.000000000032 -886.345235364 17 8.827595613570e+02 -5.790715629803e+03 2.144803748572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720368758. IVT= 248808 IEndB= 248808 NGot= 2818572288 MDV= 2108601831 LenX= 2108601831 LenY= 2108526314 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.20407869e+00 1.94735180e+00 -5.46466612e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026906396 0.019555555 0.010090269 0.018283562 0.009256047 -0.007323359 -0.008494760 -0.010039554 -0.014422922 -0.015758366 -0.004903469 0.003925057 0.006998459 0.004284374 -0.003693001 0.003916018 0.003904709 0.005975439 0.017774199 0.002398515 0.002991047 -0.019248272 -0.003369175 -0.006678091 -0.002027627 -0.005396219 0.005629023 -0.015712651 0.002873266 0.003943127 -0.011842642 -0.008215249 -0.007695961 -0.004412060 0.000367492 -0.016807401 0.003633202 -0.008618497 -0.005746880 -0.008466765 0.008707055 0.003434508 0.008505055 0.004039059 0.003683448 0.008746618 -0.000703655 0.007919819 -0.000938654 0.006502841 -0.001736319 -0.000697676 -0.003840457 -0.001760112 0.012307415 0.006272462 0.006192836 0.006808132 0.005716737 0.008796148 -0.006904522 -0.019056082 -0.002709809 -0.014574436 0.008592473 -0.002907065 0.000086158 -0.007708931 0.003553599 0.009896503 -0.005144743 0.005296271 -0.008275861 0.003716999 -0.001735837 0.004251952 0.000322457 0.000325729 -0.002892009 -0.001390813 0.002139543 -0.001126130 -0.004132865 0.001852150 -0.001500663 -0.000994105 -0.003204148 0.003829865 0.000380815 0.001967010 -0.000354791 -0.003813068 -0.002313831 -0.003649079 -0.000405715 -0.002020268 -0.004677589 0.000342031 0.000931654 0.003927121 0.002279537 0.000812320 0.006450027 -0.000716400 -0.001989744 -0.005237377 -0.003466868 0.001276697 -0.002448270 0.005039778 0.000059685 -0.001936599 -0.007225393 -0.000314461 -0.006519839 0.003392905 0.000779311 -0.003517788 0.001584367 -0.002761320 0.008602660 -0.003659506 -0.002929371 0.002619771 0.006845873 0.003414076 0.004449303 -0.001761529 0.004432050 -0.004916247 0.000985627 -0.003554617 -0.002156501 -0.002472852 -0.005358935 0.005224024 -0.001782664 0.003323049 0.000355789 0.003849940 0.004870631 -0.000377943 -0.006411613 0.000081629 -0.004907111 0.004018510 -0.000032674 0.026906396 0.006909264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.368066840034 -886.368093573194 -0.000026733160 -886.368093401682 0.000000171512 -886.368093707258 -0.000000305576 -886.368093726887 -0.000000019628 -886.368093729907 -0.000000003020 -886.368093730143 -0.000000000236 -886.368093730217 -0.000000000074 -886.368093730257 -0.000000000040 -886.368093730 9 8.816059163948e+02 -5.744319390936e+03 2.122465022890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720368758. IVT= 248808 IEndB= 248808 NGot= 2818572288 MDV= 2108601831 LenX= 2108601831 LenY= 2108526314 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= 37675 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.279085 -14.129827 -10.104266 -10.096831 -10.095833 -10.095574 -10.070543 -10.045504 -10.035421 -10.029996 -10.006651 -10.001893 -10.000097 -9.996372 -9.996129 -9.991776 -9.990799 -9.989929 -9.989600 -9.989281 -9.988249 -9.988219 -1.076324 -0.978718 -0.874754 -0.870417 -0.851083 -0.832356 -0.830630 -0.815195 -0.777285 -0.776405 -0.767700 -0.756054 -0.744207 -0.715119 -0.684856 -0.675355 -0.642625 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2.277753 2.451554 2.346074 2.387121 2.335714 2.650936 2.990740 2.955139 2.858000 2.773041 2.745535 2.982562 2.961772 2.922868 2.873363 2.893169 2.908956 2.792952 2.856849 2.779482 3.002759 2.750367 2.960535 2.844724 2.822473 2.697653 2.857087 2.767026 2.684560 2.725819 2.773723 2.768062 2.786448 2.809237 2.623599 2.648726 2.796619 2.742682 2.680388 2.692220 2.677268 3.053728 2.713184 2.739608 2.861508 2.767578 2.842197 2.982701 2.837578 3.021664 3.368523 2.985347 3.161984 3.543236 4.321033 57.409859 57.408025 57.389602 57.404116 57.399740 57.399260 57.412212 57.404529 57.405262 57.406442 57.400083 57.383267 57.409199 57.396495 57.395417 57.395745 57.380517 57.405448 57.382907 57.387264 80.068620 80.069488 8.816059163948D+02 PT8163.400S 2017-08-29T01:30:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.8221 4.1387 -1.6370 13.5726 -57.1837 -108.2598 -119.6662 12.9227 2.7622 2.3209 37.8529 -13.2232 -24.6296 12.9227 2.7622 2.3209 178.8219 -42.7762 -4.9070 -0.7910 74.3442 -28.8435 11.1032 5.3193 18.9749 -24.2749 -3646.1571 -2867.8627 -1043.8053 141.1844 10.9781 78.0201 94.5503 1.6055 109.3447 -1131.0748 -897.1838 -677.2826 35.8177 -1.8278 -0.1689 0 -886.3680937 4.562E-9 3.046E-5 28.1426699,-9.8311501,-18.3115198,9.6076998,2.0536614,1.7255568 C01 [X(C20H27N2)] 4.736291 1.4708671 -0.5934567 @ -0.000013281 -0.000035229 -0.000063551 0.000028475 0.000059953 -0.000043832 0.000191857 -0.000009770 -0.000005432 -0.000070459 -0.000055798 0.000028091 -0.000043308 -0.000023421 -0.000043369 0.000014655 -0.000032411 -0.000018843 -0.000031564 -0.000019163 -0.000006357 0.000029476 0.000003749 0.000005458 0.000013919 -0.000094442 -0.000008353 -0.000013275 0.000014099 0.000048594 -0.000006879 0.000061506 0.000036882 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-0.000021877 0.000003241 -0.000015331 0.000000502 -0.000011625 0.000004922 -0.000008359 -0.000002021 0.000003071 -0.000010853 -0.000003155 -0.000015668 -0.000010133 0.000036749 0.000014576 0.000007223 -0.000011628 0.000004460 0.000003274 -0.000003868 -0.000001013 0.000004961 0.000006237 -0.000009270 0.000004840 0.000004818 0.000001308 0.000014823 0.000000925 -0.000020974 0.000003706 -0.000012034 0.000017198 0.000005229 268.2273999999999 AuxInfo=1/0/N:8,5,6,7,21,22,19,20,17,18,15,16,13,14,4,3,11,12,9,10,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.4/rA:49N4NCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s1;s3;s2;s2;s9;s10;s11;s12s13;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000115941 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H27N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.2273999999999 1 1 AuxInfo=1/0/N:8,5,6,7,21,22,19,20,17,18,15,16,13,14,4,3,11,12,9,10,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.4/rA:49N4NCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s1;s3;s2;s2;s9;s10;s11;s12s13;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29289.inp" -scrdir="/scratch/" chk=000115941-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115941 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000303 0.000071 0.055005 0.017398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.234985e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1853.8803833175 274 636 274 80 80 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 0 268.2273999999999 AuxInfo=1/0/N:8,5,6,7,21,22,19,20,17,18,15,16,13,14,4,3,11,12,9,10,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.4/rA:49N4NCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s1;s3;s2;s2;s9;s10;s11;s12s13;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.860109 0.000000 1.587927 2.465699 0.000000 2.618580 1.472527 1.562741 0.000000 1.530000 4.257588 2.553086 3.140577 0.000000 1.528855 4.999888 2.548262 3.947852 2.465959 0.000000 1.525863 4.478339 2.575238 3.037264 2.489030 2.487565 0.000000 2.590642 3.092854 1.536518 2.548172 3.912851 2.935925 3.189422 0.000000 4.380762 1.446280 3.098924 2.516199 4.398137 5.382679 5.323680 3.938876 0.000000 5.010325 1.451868 3.617656 2.483280 5.559106 6.149754 5.330775 3.807208 2.538929 0.000000 5.563924 2.535517 4.186183 3.816496 5.639650 6.353093 6.599993 4.704536 1.434102 3.145921 0.000000 5.960108 2.486839 4.438218 3.654938 6.645916 6.884632 6.374769 4.226247 3.217584 1.420708 3.215822 0.000000 6.427575 3.140668 4.898162 4.540813 6.788105 7.122178 7.345712 4.963245 2.647804 3.147567 1.530047 2.528051 0.000000 6.044896 2.896565 4.457026 4.135268 6.729689 6.707367 6.757268 4.120282 3.130935 2.537123 2.628281 1.513279 1.547607 0.000000 4.191416 2.465120 3.353041 2.890591 3.716699 5.231516 5.220468 4.584597 1.427114 3.704362 2.458719 4.591523 3.914404 4.545957 0.000000 5.520388 2.482476 4.383679 2.976887 6.002720 6.818874 5.488470 4.663794 3.599227 1.417628 4.365763 2.461186 4.434911 3.842281 4.474618 0.000000 6.347134 3.800025 5.149805 4.925668 6.154947 7.023851 7.527765 5.810824 2.445123 4.514691 1.420426 4.586242 2.497061 3.874941 2.778633 5.642747 0.000000 7.154057 3.770942 5.688450 4.806069 7.897928 8.098869 7.372908 5.336128 4.549857 2.438489 4.467870 1.415634 3.565436 2.558337 5.884113 2.812036 5.760004 0.000000 5.217593 3.777631 4.525024 4.277551 4.506758 6.053948 6.379868 5.726271 2.483356 4.931740 2.863838 5.638180 4.386994 5.362421 1.408593 5.740136 2.424182 6.912899 0.000000 6.792322 3.778095 5.646175 4.321162 7.368640 8.038847 6.623292 5.683703 4.836176 2.454966 5.361390 2.847920 5.100975 4.360523 5.803544 1.411180 6.637832 2.442534 7.005520 0.000000 6.226997 4.308872 5.316227 5.139763 5.704232 6.914354 7.460899 6.268984 2.864722 5.269875 2.489200 5.642644 3.832106 5.094088 2.434925 6.247289 1.408503 6.866398 1.410331 7.378635 0.000000 7.520326 4.281824 6.204576 5.083034 8.219060 8.615998 7.487192 5.974485 5.224597 2.830594 5.404996 2.465850 4.747437 3.859366 6.405918 2.443166 6.689755 1.412492 7.520349 1.413295 7.651592 0.000000 2.132889 2.582477 1.106169 2.177254 2.604069 2.768151 3.457634 2.180580 2.661088 3.922257 3.591976 4.617235 4.475904 4.340741 2.772988 4.889948 4.346707 5.978368 3.731418 6.191154 4.430899 6.655172 0.000000 2.715625 2.165813 2.229812 1.110285 2.722529 4.199354 3.026053 3.500127 2.833351 3.167379 4.257237 4.481708 5.216007 5.035638 2.693490 3.349340 5.174302 5.577865 4.028222 4.728749 5.116189 5.689455 2.676679 0.000000 3.052886 2.082307 2.185883 1.102611 3.834692 4.346147 2.955070 2.642092 3.405988 2.459382 4.600469 3.608561 5.063464 4.365539 3.931446 2.584227 5.826100 4.522721 5.334105 3.765760 6.155783 4.594725 3.068140 1.776930 0.000000 2.152529 5.339554 3.506036 4.151699 1.101078 2.638098 2.733035 4.714281 5.489963 6.606933 6.716826 7.708216 7.876011 7.799217 4.730826 6.966936 7.163314 8.936022 5.390458 8.308169 6.613951 9.207612 3.602447 3.676765 4.720190 0.000000 2.165621 3.941557 2.830623 2.823402 1.098179 3.431103 2.698724 4.295386 4.129406 5.156885 5.483402 6.383207 6.678433 6.668323 3.359612 5.405421 6.036883 7.568478 4.254612 6.772197 5.557828 7.744724 2.995875 2.061771 3.491675 1.794366 0.000000 2.156254 4.242463 2.721482 3.443828 1.100198 2.726243 3.443431 4.083757 4.041067 5.654900 5.122407 6.624911 6.356382 6.495190 3.237211 6.299644 5.440375 7.960840 3.774228 7.695055 4.894000 8.434359 2.302184 3.136153 4.336831 1.804771 1.797588 0.000000 2.162703 5.252328 2.832498 4.238333 3.428995 1.097709 2.684710 2.625902 5.825261 6.223587 6.719311 6.821543 7.275245 6.645840 5.912786 6.890705 7.522529 7.940560 6.829931 7.993473 7.592198 8.469656 3.255015 4.694101 4.414515 3.626661 4.282271 3.750988 0.000000 2.151433 5.913321 3.501394 4.758164 2.625387 1.101322 2.744035 3.993344 6.255032 7.084692 7.283722 7.904509 8.143162 7.779077 5.918799 7.646588 7.868272 9.107508 6.653167 8.880977 7.609683 9.549327 3.707563 4.811597 5.127108 2.317053 3.624734 3.003531 1.796959 0.000000 2.155531 4.994706 2.708357 4.202739 2.735177 1.100773 3.442189 3.120343 5.110855 6.239310 5.907710 6.857244 6.708865 6.457790 4.933489 7.090352 6.422326 8.151711 5.565685 8.343778 6.289636 8.818595 2.483030 4.503285 4.797581 3.036146 3.754225 2.532830 1.800388 1.801618 0.000000 2.158476 4.681556 2.799690 3.344116 3.447972 2.733672 1.099067 2.841591 5.694996 5.335603 6.870198 6.219619 7.404251 6.605768 5.841446 5.508826 7.915734 7.114003 7.061015 6.500583 8.023863 7.242118 3.800681 3.638101 2.996044 3.727298 3.717667 4.284920 2.467916 3.135941 3.715807 0.000000 2.156554 4.126434 2.811212 2.662756 2.721539 3.445050 1.099088 3.610266 5.051274 4.858251 6.410611 6.045528 7.185080 6.638013 4.928671 4.785839 7.377155 6.966963 6.162485 5.913449 7.301424 6.918073 3.719984 2.415493 2.454971 3.100572 2.466821 3.711299 3.710757 3.727634 4.282377 1.800050 0.000000 2.149463 5.503631 3.523703 4.055646 2.701036 2.688929 1.101223 4.151351 6.243425 6.401501 7.534916 7.469830 8.360359 7.826022 5.965811 6.504811 8.365942 8.468257 7.014928 7.632017 8.166593 8.545925 4.264535 3.874117 4.018727 2.479573 3.010418 3.719180 2.974288 2.481344 3.714443 1.797620 1.798040 0.000000 2.961552 3.956345 2.219470 3.518835 4.257879 2.726113 3.756358 1.101623 4.547961 4.737234 5.125145 4.974474 5.343627 4.570136 5.127187 5.703571 6.084076 6.098419 6.095609 6.698243 6.529325 6.871807 2.481869 4.399627 3.729683 4.946805 4.861816 4.269399 2.266208 3.794137 2.680575 3.383708 4.394836 4.551696 0.000000 3.515643 2.638330 2.132992 2.624703 4.680091 3.984958 4.093686 1.102673 3.534520 3.079621 4.084192 3.236591 4.079001 3.077059 4.487201 4.101236 5.308733 4.338253 5.631966 5.011262 5.987678 5.111585 2.560204 3.712676 2.676327 5.589299 4.908554 4.742319 3.706276 5.058543 4.025092 3.745469 4.306054 5.121587 1.774091 0.000000 2.842026 3.695460 2.215927 2.922544 4.305822 3.207463 2.882250 1.104965 4.768564 4.155640 5.620099 4.623531 5.794081 4.777694 5.399687 4.736069 6.798779 5.531978 6.627888 5.620875 7.255297 5.975759 3.116399 3.806554 2.601320 4.973960 4.622202 4.716944 2.656980 4.128342 3.701833 2.201818 3.309338 3.827234 1.799456 1.771255 0.000000 6.968143 4.061276 5.473253 5.372658 7.333511 7.465827 8.008413 5.427880 3.429151 4.192171 2.142392 3.464265 1.106607 2.173340 4.551979 5.514391 2.604080 4.405810 4.785773 6.148957 3.984110 5.683248 4.912964 6.072800 5.946820 8.390895 7.351525 6.783705 7.598691 8.492214 6.918206 8.042231 7.964991 8.991293 5.599459 4.573529 6.331536 0.000000 7.286490 3.705811 5.767219 5.172916 7.573957 8.095315 8.109971 5.886569 3.238645 3.396572 2.158213 2.699628 1.108702 2.163904 4.432496 4.463322 2.885185 3.388305 4.829718 4.917628 4.199992 4.466984 5.411024 5.750616 5.614572 8.671651 7.336528 7.179659 8.263853 9.099256 7.729389 8.187289 7.829268 9.137861 6.358259 4.967403 6.635888 1.768308 0.000000 6.986061 3.977664 5.407601 5.165173 7.756892 7.536572 7.659872 4.852491 4.211634 3.443198 3.537708 2.153089 2.170043 1.104430 5.618231 4.613023 4.626511 2.640918 6.352645 4.856364 5.938708 4.050267 5.309266 6.101274 5.289323 8.810692 7.738328 7.515466 7.367766 8.627304 7.267556 7.402515 7.582833 8.732201 5.184140 3.769607 5.430711 2.407832 2.527869 0.000000 5.269381 2.774741 3.705999 3.741563 6.078635 5.769366 6.056545 3.192433 3.098851 2.824466 2.837124 2.173846 2.176289 1.108169 4.419792 4.184408 4.058198 3.331057 5.287367 4.882499 5.143304 4.541747 3.582933 4.735624 4.017778 7.108333 6.173078 5.840807 5.651575 6.859003 5.495712 5.856657 6.094928 7.098473 3.513991 2.176703 3.936686 2.556727 3.078340 1.778133 0.000000 3.659372 2.674411 3.149507 2.560250 2.992361 4.870479 4.520574 4.567723 2.187130 3.923674 3.452815 5.045643 4.821331 5.232171 1.094465 4.420048 3.870877 6.283350 2.150223 5.804959 3.412751 6.613333 2.820015 1.980278 3.558475 3.958744 2.414975 2.750589 5.618140 5.430787 4.763380 5.268838 4.125889 5.183340 5.203767 4.664212 5.229410 5.535220 5.319173 6.332523 5.037759 0.000000 5.191060 2.705917 4.309246 2.775479 5.496749 6.609639 5.028817 4.867845 3.760454 2.182840 4.780700 3.453373 5.152460 4.717486 4.301548 1.096543 5.947855 3.907894 5.590055 2.173001 6.315808 3.434587 4.870088 2.795026 2.398754 6.390021 4.761182 5.903274 6.791176 7.321246 6.967900 5.208678 4.178565 5.959226 5.943386 4.533481 4.886877 6.233649 5.225135 5.581628 4.937152 3.996745 0.000000 7.314496 4.688201 6.065846 5.897496 7.186078 7.890271 8.515913 6.560083 3.432053 5.219297 2.161421 5.023956 2.623939 4.124900 3.875568 6.382113 1.096938 6.068352 3.416363 7.237106 2.164427 7.101672 5.250214 6.222615 6.743480 8.184891 7.115302 6.434530 8.328974 8.762096 7.223209 8.840863 8.399807 9.370883 6.744675 5.965996 7.562622 2.349027 2.844108 4.649739 4.414930 4.967619 6.801942 0.000000 7.971243 4.651871 6.462748 5.738663 8.770912 8.793507 8.252490 5.948659 5.290729 3.429654 4.957770 2.169183 3.777475 2.760287 6.676947 3.908331 6.160917 1.096298 7.604737 3.435596 7.386942 2.175710 6.680724 6.568860 5.487757 9.815465 8.514824 8.768477 8.568436 9.837683 8.777363 7.925172 7.926276 9.352509 6.580167 4.887695 6.171399 4.403416 3.529343 2.382529 3.588361 7.178127 5.004106 6.289396 0.000000 5.488454 4.638103 5.092114 4.894504 4.498191 6.296730 6.622943 6.420273 3.468223 5.832945 3.958967 6.649221 5.481830 6.436578 2.173065 6.507922 3.425303 7.911557 1.095496 7.803130 2.182259 8.431075 4.322920 4.438392 5.952116 5.219514 4.216381 3.745420 7.186439 6.732444 5.826482 7.425271 6.400894 7.111587 6.763615 6.466161 7.277636 5.857906 5.895680 7.439100 6.319084 2.466712 6.206663 4.331713 8.645193 0.000000 7.385246 4.655629 6.394189 5.002079 7.904240 8.694374 7.032596 6.497619 5.714724 3.445499 6.330078 3.942858 6.151459 5.455235 6.538855 2.175231 7.558501 3.437988 7.741002 1.095005 8.205279 2.181416 7.012382 5.245894 4.353703 8.775467 7.218111 8.329205 8.657214 9.461436 9.090586 6.928782 6.220421 7.971102 7.548101 5.924343 6.317177 7.211526 5.910814 5.932938 5.959651 6.410987 2.498798 8.186552 4.344340 8.454579 0.000000 7.119914 5.402979 6.306373 6.202314 6.484659 7.709583 8.400091 7.261303 3.958726 6.341690 3.472736 6.655257 4.673832 6.028280 3.434071 7.301356 2.177876 7.839880 2.184404 8.402182 1.094127 8.644066 5.366535 6.125570 7.232713 7.311019 6.375968 5.596192 8.432705 8.340022 7.007758 9.001163 8.269869 9.043064 7.439653 7.005695 8.271139 4.652812 4.958162 6.793068 6.093545 4.322312 7.354430 2.494726 8.300044 2.530255 9.212827 0.000000 8.545817 5.376393 7.254088 6.144471 9.276171 9.623869 8.430682 6.941103 6.296674 3.925211 6.399561 3.453950 5.628447 4.735498 7.476474 3.437248 7.644663 2.178547 8.562319 2.180300 8.644213 1.094635 7.730439 6.732859 5.590404 10.247688 8.787688 9.517986 9.423007 10.552439 9.852687 8.126780 7.847199 9.474529 7.815339 6.069889 6.865548 6.498856 5.240921 4.734025 5.456950 7.681797 4.340960 7.978236 2.506107 9.471851 2.517214 9.608916 0.000000 C20H27N2(1+) 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 0 268.2273999999999 AuxInfo=1/0/N:8,5,6,7,21,22,19,20,17,18,15,16,13,14,4,3,11,12,9,10,2,1/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.4/rA:49N4NCCCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s1;s3;s2;s2;s9;s10;s11;s12s13;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3439783 0.2340333 0.1696806 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= 17391 NPrTT= 87279 LenC2= 15745 LenP2D= 49715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.57D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 269 269 270 270 270 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -885.993930818493 -886.083811944666 -0.089881126173 -886.307279584403 -0.223467639737 -886.315729560759 -0.008449976356 -886.364571811895 -0.048842251136 -886.367674463528 -0.003102651633 -886.367776995972 -0.000102532444 -886.367814136631 -0.000037140659 -886.368031009723 -0.000216873093 -886.368031328287 -0.000000318564 -886.368031680170 -0.000000351883 -886.368032002877 -0.000000322708 -886.368032052585 -0.000000049708 -886.368032053715 -0.000000001131 -886.368032054020 -0.000000000305 -886.368032054030 -0.000000000010 -886.368032054037 -0.000000000006 -886.368032054 17 8.816062457548e+02 -5.744320189219e+03 2.122465528093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368122. IVT= 248172 IEndB= 248172 NGot= 2818572288 MDV= 2108602467 LenX= 2108602467 LenY= 2108526950 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= 37675 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= 2818571520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134164. 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= 37675 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= 1.55D-14 1.00D-09 XBig12= 3.90D+02 9.67D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 6.89D+01 1.29D+00. 147 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.48D-01 4.29D-02. 147 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 4.79D-05 4.38D-04. 71 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.05D-08 1.20D-05. 3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 8.43D-13 8.42D-08. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 5.66D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 665 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.583 23.681 244.746 -24.985 12.367 178.554 412.949 48.085 430.574 -80.070 40.164 345.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4869.200S 2017-08-29T01:40:30.000+02:00 -14.27909 -14.12982 -10.10426 -10.09683 -10.09583 -10.09557 -10.07054 -10.04549 -10.03542 -10.02999 -10.00664 -10.00190 -10.00009 -9.99637 -9.99612 -9.99177 -9.99079 -9.98992 -9.98959 -9.98928 -9.98824 -9.98822 -1.07632 -0.97871 -0.87475 -0.87041 -0.85108 -0.83236 -0.83063 -0.81519 -0.77728 -0.77640 -0.76770 -0.75605 -0.74421 -0.71512 -0.68485 -0.67535 -0.64262 -0.63621 -0.63015 -0.62002 -0.61329 -0.60584 -0.60202 -0.56671 -0.56203 -0.55480 -0.54460 -0.52922 -0.52615 -0.51712 -0.51502 -0.51335 -0.51135 -0.51030 -0.50445 -0.50011 -0.49398 -0.48142 -0.47652 -0.47545 -0.46713 -0.46117 -0.45745 -0.44963 -0.44026 -0.43367 -0.42470 -0.41315 -0.40506 -0.39544 -0.39152 -0.38352 -0.38090 -0.35329 -0.31428 -0.30976 -0.30513 -0.27046 -0.13529 -0.13277 -0.12508 -0.12270 -0.11969 -0.08766 -0.08223 -0.08138 -0.08083 -0.05381 -0.04601 -0.03815 -0.03039 -0.02622 -0.01927 -0.00563 -0.00310 -0.00107 0.00206 0.00401 0.00961 0.01495 0.02088 0.02630 0.03040 0.03272 0.03839 0.04098 0.04566 0.05319 0.05601 0.05825 0.06698 0.07058 0.07366 0.07755 0.08152 0.09451 0.09903 0.10208 0.10309 0.11016 0.11575 0.12480 0.13050 0.13593 0.14032 0.14189 0.14728 0.15216 0.15767 0.15858 0.16435 0.17352 0.18029 0.18267 0.18640 0.18812 0.19252 0.19586 0.20802 0.20987 0.21506 0.21805 0.22467 0.23301 0.23709 0.24701 0.25069 0.25853 0.26038 0.26734 0.27120 0.27213 0.28513 0.28950 0.29087 0.29697 0.30091 0.30566 0.30963 0.31159 0.32004 0.32774 0.33117 0.33784 0.34081 0.34296 0.34780 0.36124 0.37105 0.37493 0.38056 0.39604 0.39844 0.40745 0.42365 0.42609 0.43982 0.44179 0.44857 0.46656 0.47529 0.49661 0.50497 0.51485 0.52741 0.53494 0.54116 0.54329 0.54903 0.57651 0.59197 0.60045 0.61330 0.61481 0.63402 0.65482 0.66839 0.69720 0.70930 0.72736 0.74731 0.76579 0.77949 0.80205 0.80873 0.82226 0.83083 0.83745 0.85227 0.85586 0.87011 0.88099 0.89455 0.90856 0.91301 0.92189 0.92798 0.93169 0.94910 0.96295 0.97182 0.97536 0.98983 1.00153 1.01285 1.02051 1.02643 1.03861 1.05763 1.06769 1.08077 1.09620 1.09856 1.11696 1.13129 1.13893 1.15351 1.16113 1.17073 1.19329 1.22262 1.23508 1.24369 1.29461 1.31563 1.37289 1.39183 1.41963 1.45003 1.50934 22.21302 22.27452 22.32105 22.41712 22.42126 22.42795 22.46034 22.48111 22.49832 22.49983 22.51126 22.51754 22.53867 22.58757 22.59591 22.61068 22.61264 22.62322 22.70018 22.70581 31.30465 31.49157 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.131154 -0.307252 0.019862 -0.493485 -0.558712 -0.561874 -0.567245 -0.743188 0.165374 0.219478 0.336877 0.383404 -0.523863 -0.597857 -0.304745 -0.337792 -0.352217 -0.416775 -0.269189 -0.240078 -0.263626 -0.237763 0.298621 0.203819 0.269811 0.260204 0.259116 0.280291 0.282837 0.256262 0.272944 0.268762 0.281749 0.258284 0.246151 0.290361 0.222494 0.232926 0.255111 0.234703 0.198051 0.203385 0.240265 0.244262 0.248825 0.238920 0.241312 0.247047 0.245307 1.00000 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 N N C C C C C C C C C C C C C C C C C C C C -0.131154 -0.307252 0.318483 -0.019855 0.240899 0.250169 0.241549 0.015818 0.165374 0.219478 0.336877 0.383404 -0.035826 -0.165103 -0.101360 -0.097527 -0.107955 -0.167950 -0.030269 0.001233 -0.016579 0.007544 1.00000 4.74666678e+00 -1.48458394e+00 4.60804008e-01 2.46582861e+02 2.36813013e+01 2.44745644e+02 -2.49850466e+01 1.23673265e+01 1.78554101e+02 -11.5269 -7.2389 -0.0002 0.0004 0.0007 7.5234 24.0500 37.4056 47.9458 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 23.4469 37.3134 47.9406 66.4947 78.6634 104.2086 127.8067 156.1694 173.9793 188.8858 206.8130 227.7610 249.6463 263.2922 266.1072 283.4581 295.7433 316.6407 326.7524 350.6369 364.5050 392.9229 395.0454 404.1395 435.0993 446.4368 457.9439 464.2254 488.2670 498.7232 529.2235 538.5707 559.0459 588.4244 603.8893 612.6466 671.0779 698.2230 712.4939 740.9091 755.1294 768.5628 772.1758 797.2413 802.1692 844.3110 852.6484 871.6350 879.0009 918.2724 927.5787 937.9035 938.9909 945.1577 953.7507 970.8157 985.8436 993.8974 1019.9799 1034.8517 1040.8161 1041.7721 1048.5452 1066.9371 1081.9534 1095.1416 1111.1449 1127.7850 1135.6484 1143.3999 1165.0194 1178.7443 1179.9524 1190.8385 1205.9851 1210.4071 1219.1619 1228.4856 1230.3601 1239.5919 1245.1252 1271.8794 1296.7407 1313.1376 1322.4748 1327.2656 1350.8321 1357.3994 1370.3869 1379.4925 1384.0689 1397.6078 1418.4529 1423.4106 1433.5426 1443.7631 1451.7422 1455.4798 1455.7651 1462.4789 1464.8791 1466.7851 1471.9263 1482.3241 1484.4390 1487.9661 1490.5025 1492.7185 1498.9008 1506.9841 1582.4920 1594.3135 1604.1101 1610.1620 2941.3320 2974.5921 2984.1858 3001.2442 3025.9920 3027.2310 3029.8736 3031.1460 3034.7699 3057.9434 3066.1012 3095.7288 3109.5008 3123.5166 3124.7160 3131.5888 3132.1270 3136.6162 3141.1859 3145.2552 3150.0008 3151.8826 3154.5483 3160.1339 3163.2909 3171.3197 3171.9009 3.4043 3.9088 3.9925 3.3318 2.8690 3.4236 3.6578 3.0319 1.4143 1.9954 3.7704 1.1844 1.5242 2.1781 1.4151 1.9055 2.7247 4.1462 2.0476 3.0861 2.5779 2.4070 4.5018 2.3143 2.6132 2.8311 3.4997 2.4779 3.1456 3.3073 2.8452 3.6245 4.4168 3.1107 4.1758 5.6415 5.0100 3.2724 3.0652 2.8137 1.8840 2.1523 1.4259 4.1617 3.2685 2.0487 1.5372 1.3895 2.8414 2.3903 2.6288 2.4819 1.4705 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