Gaussian 09 GINC-KIMIK2069 CBGUSER 000027359 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:9,8,22,23,24,12,13,10,11,17,18,14,15,21,20,5,4,7,6,19,16,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:53OONCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s7;s7;s10;s11;s1s14s15;s12;s13;s2s17s18;s1;s3s20;s3;s3;s2;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s17;s18;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3554.inp" -scrdir="/scratch/" chk=000027359.chk nprocshared=4 mem=3GB #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 000027359 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 20 20 20 21 21 22 22 22 23 23 23 24 24 24 16 20 19 24 21 22 23 5 6 8 25 7 9 26 10 11 12 13 27 28 29 30 31 32 14 33 15 34 17 35 18 36 16 37 16 38 19 39 19 40 21 41 42 43 44 45 46 47 48 49 50 51 52 53 1.361 1.4268 1.3609 1.4269 1.4552 1.465 1.465 1.5621 1.5253 1.5363 1.0987 1.5253 1.5362 1.0987 1.378 1.3781 1.3781 1.378 1.0954 1.0964 1.0946 1.0948 1.0954 1.0963 1.3949 1.0855 1.3948 1.0853 1.3948 1.0853 1.3949 1.0856 1.395 1.0866 1.3949 1.086 1.3951 1.0847 1.395 1.0866 1.5204 1.0984 1.0943 1.0978 1.0985 1.0961 1.0957 1.0958 1.097 1.0943 1.096 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 16 19 21 21 22 5 5 5 6 6 8 4 4 4 7 7 9 4 4 10 5 5 12 4 4 4 27 27 28 5 5 5 30 30 31 6 6 14 6 6 15 7 7 17 7 7 18 10 10 16 11 11 16 1 1 14 12 12 19 13 13 19 2 2 17 1 1 1 21 21 41 3 3 3 20 20 43 3 3 3 45 45 46 3 3 3 48 48 49 2 2 2 51 51 52 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 20 24 22 23 23 6 8 25 8 25 25 7 9 26 9 26 26 10 11 11 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 17 35 35 18 36 36 16 37 37 16 38 38 14 15 15 19 39 39 19 40 40 17 18 18 21 41 42 41 42 42 20 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 117.0735 117.0768 110.7173 110.7239 110.1714 112.0768 112.6634 108.4705 109.4904 108.2413 105.5973 112.0786 112.6624 108.4634 109.4938 108.2433 105.5981 118.7663 118.7708 122.4628 118.7739 118.7656 122.4606 111.9097 111.0665 111.0989 107.7444 107.8417 106.9641 111.0961 111.9077 111.0622 107.8421 106.9726 107.7452 118.7716 121.8714 119.357 118.7733 122.2418 118.9819 118.7804 122.2117 119.0073 118.7699 121.8701 119.36 119.9981 119.6791 120.3228 119.9987 117.5926 122.3854 119.9752 120.0294 119.9955 119.9914 116.1844 123.8242 120.0042 119.6638 120.332 120.0249 119.9815 119.9936 108.7427 111.51 106.5394 108.3094 111.9717 109.7915 110.6753 110.2225 111.9379 108.3173 109.6254 105.8953 112.14 110.5334 110.6137 108.3745 108.431 106.5524 110.3034 111.9101 112.4787 104.8148 107.5992 109.3703 107.1652 111.5489 111.5474 106.9767 106.9682 112.2802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 16 16 16 24 24 19 19 19 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 6 6 6 8 8 8 25 25 25 5 5 8 8 25 25 5 5 5 6 6 6 25 25 25 4 4 9 9 26 26 4 4 4 7 7 7 26 26 26 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 6 6 33 33 6 6 34 34 7 7 35 35 7 7 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 1 1 1 41 41 41 42 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 16 16 20 20 20 19 19 24 24 24 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 14 15 21 41 42 17 18 51 52 53 20 43 44 20 43 44 45 46 47 45 46 47 48 49 50 48 49 50 7 9 26 7 9 26 7 9 26 10 11 10 11 10 11 27 28 29 27 28 29 27 28 29 12 13 12 13 12 13 30 31 32 30 31 32 30 31 32 14 33 14 33 15 34 15 34 17 35 17 35 18 36 18 36 16 37 16 37 16 38 16 38 19 39 19 39 19 40 19 40 1 15 1 15 1 14 1 14 2 18 2 18 2 17 2 17 3 43 44 3 43 44 3 43 44 149.9964 -30.016 -150.9225 -31.5622 88.2192 -0.0316 179.9956 -179.9717 -63.1935 63.2612 -178.2321 -58.4307 59.1518 59.27 179.0714 -63.346 -62.2383 58.8126 176.5821 60.581 -178.3681 -60.5986 171.4781 -72.2477 51.3468 48.6627 164.9369 -71.4686 59.0004 -176.9711 -60.4449 -176.9763 -52.9477 63.5785 -60.4459 63.5827 -179.8911 -119.1636 60.8419 115.0598 -64.9348 0.417 -179.5776 -53.8016 -174.2624 66.8061 71.638 -48.8229 -167.7544 -172.0318 67.5073 -51.4242 60.855 -119.1583 -64.9242 115.0625 -179.5708 0.4159 66.7893 -53.8156 -174.2731 -167.7669 71.6282 -48.8293 -51.4323 -172.0372 67.5053 -179.987 0.041 0.0074 -179.9647 179.99 0.629 -0.0044 -179.3653 179.9922 0.265 0.006 -179.7211 -179.9842 0.038 0.0019 -179.9758 -0.0076 -179.9746 179.9651 -0.0018 0.0016 -178.2858 179.3837 1.0963 -0.0043 -179.9466 179.7317 -0.2106 -0.0117 -179.9853 179.9667 -0.007 179.9926 0.0051 -0.0406 179.9718 -179.9896 -0.0021 -1.787 178.2006 -179.978 -0.0053 -0.0403 179.9324 179.9861 0.0134 -0.0405 179.9868 179.261 58.3228 -56.7861 57.9205 -63.0177 -178.1266 -63.2837 175.7781 60.6692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 318 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 16806 LenP2D= 50923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.20D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00284 0.00320 0.00361 0.00420 0.00488 0.00536 0.00666 0.00833 0.00853 0.01336 0.01594 0.01656 0.01818 0.02060 0.02149 0.02156 0.02157 0.02159 0.02164 0.02168 0.02190 0.02206 0.02216 0.02225 0.02261 0.02279 0.02285 0.02300 0.02336 0.02408 0.02419 0.03642 0.03704 0.04599 0.04763 0.05260 0.05372 0.05520 0.05532 0.05575 0.05648 0.05670 0.05751 0.05839 0.06000 0.07038 0.07078 0.07431 0.07507 0.09197 0.09939 0.10686 0.11038 0.12601 0.13307 0.14538 0.15260 0.15981 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16007 0.16015 0.16032 0.16060 0.16063 0.16095 0.16136 0.16255 0.17397 0.17793 0.17941 0.18201 0.18542 0.20978 0.21942 0.22004 0.22075 0.22346 0.22976 0.23448 0.23871 0.24086 0.24187 0.25035 0.25171 0.25239 0.26795 0.28746 0.28958 0.29661 0.29872 0.30050 0.30429 0.31732 0.33793 0.33830 0.33867 0.33874 0.33916 0.33960 0.34041 0.34090 0.34097 0.34122 0.34144 0.34165 0.34191 0.34206 0.34209 0.34224 0.34266 0.34279 0.34314 0.34434 0.34614 0.35082 0.35212 0.35229 0.35294 0.35332 0.35347 0.35371 0.35407 0.35882 0.36472 0.37492 0.39892 0.41645 0.42442 0.42623 0.43518 0.44029 0.46022 0.46473 0.46503 0.46758 0.48398 0.49013 0.49096 0.50294 0.53027 0.54300 RFO step: Lambda=-2.58178197D-08. 1 2 0.00053907 0.00000017 0.00000010 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 2.65673 2.78176 2.65946 2.76441 2.80064 2.79114 2.79274 2.97877 2.89434 2.93166 2.09763 2.89469 2.93165 2.09756 2.68219 2.67659 2.67586 2.68282 2.09146 2.08775 2.08651 2.08631 2.09126 2.08772 2.66040 2.07279 2.67054 2.07346 2.67159 2.07323 2.65973 2.07248 2.67525 2.06821 2.67788 2.06779 2.67724 2.06822 2.67576 2.06803 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0.00005 0.00010 0.00008 0.00010 0.00015 -0.00001 0.00000 0.00006 2.65668 2.78182 2.65942 2.76442 2.80055 2.79101 2.79262 2.97858 2.89443 2.93171 2.09764 2.89478 2.93164 2.09756 2.68219 2.67657 2.67585 2.68281 2.09146 2.08775 2.08652 2.08632 2.09126 2.08772 2.66041 2.07278 2.67059 2.07345 2.67164 2.07323 2.65975 2.07247 2.67527 2.06822 2.67788 2.06779 2.67723 2.06822 2.67577 2.06804 2.90046 2.09303 2.09624 2.08752 2.11160 2.11595 2.08646 2.08839 2.08754 2.08553 2.11651 2.07895 2.09370 2.09393 2.05449 2.04792 1.97180 1.97347 1.95014 1.93842 1.96311 1.86429 1.93769 1.87844 1.87730 1.93921 1.96320 1.86438 1.93980 1.87732 1.87505 2.11195 2.11925 2.05198 2.12001 2.11119 2.05198 1.94553 1.92416 1.94829 1.87707 1.88187 1.88422 1.94695 1.94724 1.92436 1.88118 1.88406 1.87734 2.12264 2.08085 2.07965 2.12631 2.09058 2.06629 2.12638 2.09013 2.06666 2.12299 2.08109 2.07906 2.09133 2.12021 2.07164 2.08399 2.08587 2.11333 2.01850 2.17456 2.09013 2.08336 2.08573 2.11410 2.09060 2.12108 2.07149 2.17689 2.01524 2.09105 1.85265 1.93135 1.91431 1.91936 1.94810 1.89815 1.93551 1.90041 1.96751 1.88641 1.90391 1.86718 1.98190 1.91688 1.91069 1.88706 1.88112 1.88342 1.91265 1.92879 1.97118 1.87883 1.88683 1.88276 1.83601 1.94461 1.94532 1.91356 1.91311 1.90988 3.14093 -0.00163 -3.11846 -1.03651 1.05768 -0.01096 3.13103 -3.13370 -1.06152 1.07746 -2.65008 -0.57661 1.49255 1.39640 -2.81332 -0.74416 -1.13229 0.98287 3.04783 1.11651 -3.05152 -0.98656 -3.03132 -0.96362 1.14725 1.00394 3.07165 -1.10067 1.04736 -3.04850 -0.99537 -3.05198 -0.86466 1.18847 -0.99624 1.19109 -3.03897 -1.94778 1.19119 2.13737 -1.00685 0.08716 -3.05706 -0.97726 -3.06061 1.12845 1.20697 -0.87638 -2.97050 -3.02530 1.17453 -0.91959 1.20968 -1.92898 -0.99067 2.15385 -3.03868 0.10584 1.13056 -0.97453 -3.05945 -2.96562 1.21247 -0.87245 -0.91623 -3.02133 1.17694 3.13898 0.00827 -0.00009 -3.13080 -3.13927 0.00692 -0.00021 -3.13721 3.14148 0.00631 -0.00295 -3.13812 -3.14083 0.01119 0.00358 -3.12758 0.00004 -3.13714 3.13076 -0.00643 0.00055 3.14117 3.13762 -0.00495 0.00081 -3.13916 3.13606 -0.00390 -0.00206 -3.13820 3.12911 -0.00703 3.14098 0.00031 -0.00489 3.13761 -3.14118 -0.00060 0.00140 -3.14120 -3.14036 0.00082 -0.00042 3.14076 3.14101 -0.00020 -0.00588 3.13609 -3.09255 1.10874 -0.91554 1.10083 -0.98106 -3.00534 -1.00748 -3.08937 1.16953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000006 0.002582 0.000539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.834424e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 20 20 20 21 21 22 22 22 23 23 23 24 24 24 16 20 19 24 21 22 23 5 6 8 25 7 9 26 10 11 12 13 27 28 29 30 31 32 14 33 15 34 17 35 18 36 16 37 16 38 19 39 19 40 21 41 42 43 44 45 46 47 48 49 50 51 52 53 1.4059 1.472 1.4073 1.4629 1.482 1.477 1.4779 1.5763 1.5316 1.5514 1.11 1.5318 1.5514 1.11 1.4194 1.4164 1.416 1.4197 1.1068 1.1048 1.1041 1.104 1.1066 1.1048 1.4078 1.0969 1.4132 1.0972 1.4137 1.0971 1.4075 1.0967 1.4157 1.0945 1.4171 1.0942 1.4167 1.0945 1.416 1.0944 1.5348 1.1076 1.1093 1.1047 1.1174 1.1197 1.1041 1.1051 1.1047 1.1036 1.12 1.1001 1.1079 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 16 19 21 21 22 5 5 5 6 6 8 4 4 4 7 7 9 4 4 10 5 5 12 4 4 4 27 27 28 5 5 5 30 30 31 6 6 14 6 6 15 7 7 17 7 7 18 10 10 16 11 11 16 1 1 14 12 12 19 13 13 19 2 2 17 1 1 1 21 21 41 3 3 3 20 20 43 3 3 3 45 45 46 3 3 3 48 48 49 2 2 2 51 51 52 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 20 24 22 23 23 6 8 25 8 25 25 7 9 26 9 26 26 10 11 11 12 13 13 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 17 35 35 18 36 36 16 37 37 16 38 38 14 15 15 19 39 39 19 40 40 17 18 18 21 41 42 41 42 42 20 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 117.7155 117.338 112.9683 113.0698 111.7259 111.0589 112.475 106.8157 111.0274 107.6295 107.5598 111.1132 112.483 106.8161 111.1405 107.5644 107.4332 121.0065 121.4248 117.5685 121.4692 120.9609 117.5697 111.4728 110.2467 111.6283 107.5484 107.8219 107.9569 111.5517 111.5677 110.2555 107.7863 107.9496 107.5636 121.6189 119.222 119.1563 121.8293 119.7782 118.3919 121.8329 119.7519 118.4141 121.6389 119.2342 119.1242 119.8232 121.4802 118.6961 119.403 119.5147 121.0823 115.6518 124.591 119.7571 119.3668 119.5074 121.1257 119.7813 121.5317 118.6863 124.7254 115.4645 119.81 106.151 110.6587 109.685 109.9735 111.6127 108.7529 110.8987 108.8837 112.7293 108.0865 109.0801 106.9857 113.5499 109.8279 109.474 108.1228 107.7822 107.9146 109.5844 110.5098 112.9376 107.6515 108.1099 107.877 105.1961 111.4184 111.4599 109.6389 109.6135 109.4259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 16 16 16 24 24 19 19 19 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 6 6 6 8 8 8 25 25 25 5 5 8 8 25 25 5 5 5 6 6 6 25 25 25 4 4 9 9 26 26 4 4 4 7 7 7 26 26 26 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 6 6 33 33 6 6 34 34 7 7 35 35 7 7 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 1 1 1 41 41 41 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 16 16 20 20 20 19 19 24 24 24 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 14 15 21 41 42 17 18 51 52 53 20 43 44 20 43 44 45 46 47 45 46 47 48 49 50 48 49 50 7 9 26 7 9 26 7 9 26 10 11 10 11 10 11 27 28 29 27 28 29 27 28 29 12 13 12 13 12 13 30 31 32 30 31 32 30 31 32 14 33 14 33 15 34 15 34 17 35 17 35 18 36 18 36 16 37 16 37 16 38 16 38 19 39 19 39 19 40 19 40 1 15 1 15 1 14 1 14 2 18 2 18 2 17 2 17 3 43 44 3 43 44 3 43 179.9264 -0.1358 -178.6541 -59.3627 60.6238 -0.6376 179.3889 -179.5443 -60.8163 61.7362 -151.8912 -33.0863 85.4711 79.9751 -161.22 -42.6626 -64.8695 56.3189 174.6344 63.961 -174.8506 -56.5351 -173.6867 -55.2155 65.7283 57.5364 176.0076 -63.0486 60.0088 -174.6659 -57.0331 -174.864 -49.5387 68.094 -57.0818 68.2435 -174.1237 -111.5697 68.2722 122.4944 -57.6637 5.0224 -175.1357 -55.9751 -175.3439 64.673 69.1693 -50.1996 -170.1827 -173.3163 67.3148 -52.6683 69.2978 -110.5441 -56.7752 123.3829 -174.1183 6.0398 64.773 -55.8424 -175.2974 -169.9166 69.468 -49.987 -52.4937 -173.1091 67.4359 179.8429 0.4642 -0.005 -179.3837 -179.8589 0.4035 -0.0117 -179.7494 179.9859 0.3526 -0.167 -179.8003 -179.9505 0.6479 0.2016 -179.2 0.0018 -179.7449 179.3809 -0.3658 0.0312 179.9745 179.7724 -0.2843 0.0466 -179.8624 179.6846 -0.2243 -0.1154 -179.8032 179.2868 -0.4009 179.9588 0.0178 -0.2874 179.7716 -179.9692 -0.0338 0.0884 -179.9762 -179.9265 0.0459 -0.0191 179.9533 179.9627 -0.0122 -0.3407 179.6844 -177.1921 63.5231 -52.4626 63.0684 -56.2164 -172.2022 -57.7235 -177.0083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:9,8,22,23,24,12,13,10,11,17,18,14,15,21,20,5,4,7,6,19,16,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:53OONCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s7;s7;s10;s11;s1s14s15;s12;s13;s2s17s18;s1;s3s20;s3;s3;s2;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s17;s18;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808831 0.1148872 0.0910266 -9.94181 -9.93906 -9.91162 -9.90567 -9.90482 -9.89313 -9.89291 -9.88922 -9.88908 -9.88875 -9.88874 -9.88854 -9.88850 -9.88814 -9.88774 -9.88721 -9.88644 -9.87209 -9.87206 -0.98367 -0.98036 -0.85002 -0.78630 -0.77769 -0.73430 -0.70193 -0.68517 -0.67688 -0.67441 -0.66077 -0.64115 -0.63819 -0.62101 -0.59622 -0.57033 -0.55863 -0.54926 -0.53376 -0.52103 -0.51476 -0.49449 -0.48322 -0.47937 -0.44276 -0.44126 -0.42879 -0.42437 -0.41922 -0.41503 -0.40397 -0.40138 -0.39800 -0.39628 -0.39012 -0.37838 -0.37758 -0.37059 -0.36358 -0.35936 -0.35091 -0.34751 -0.34548 -0.34243 -0.33241 -0.32795 -0.32513 -0.32274 -0.32068 -0.31627 -0.31003 -0.30459 -0.30067 -0.27914 -0.27766 -0.27308 -0.26759 -0.26376 -0.25912 -0.24633 -0.22217 -0.21779 -0.18125 -0.17957 -0.16350 -0.03215 -0.02209 -0.00929 -0.00335 0.06017 0.06300 0.08210 0.08982 0.09381 0.09589 0.10232 0.10320 0.10584 0.11065 0.11458 0.12192 0.12458 0.12768 0.13356 0.14586 0.14661 0.15195 0.15461 0.15522 0.15797 0.16155 0.16391 0.16612 0.16657 0.17221 0.17395 0.17661 0.18057 0.18463 0.19145 0.19320 0.19559 0.19946 0.20041 0.20558 0.21122 0.21885 0.22434 0.22688 0.22971 0.23223 0.23344 0.23847 0.24371 0.24989 0.25686 0.25962 0.26367 0.26670 0.27384 0.27817 0.28463 0.28501 0.30110 0.30374 0.31197 0.31432 0.31835 0.32184 0.32460 0.33193 0.33467 0.33504 0.34159 0.34919 0.35003 0.35850 0.36054 0.36665 0.37138 0.37723 0.37928 0.38300 0.39095 0.39433 0.40296 0.40699 0.41085 0.41537 0.42356 0.42525 0.42891 0.43290 0.43621 0.44383 0.44872 0.46030 0.46697 0.47376 0.47509 0.48386 0.49071 0.49848 0.50269 0.50640 0.51503 0.52259 0.53246 0.54348 0.55259 0.57125 0.57365 0.58468 0.59634 0.62087 0.62961 0.64164 0.65822 0.66572 0.66819 0.67389 0.68480 0.69420 0.70273 0.71973 0.72283 0.74631 0.75882 0.77208 0.80096 0.80346 0.81086 0.82018 0.83589 0.86545 0.86847 0.88023 0.89198 0.90241 0.90607 0.91327 0.92020 0.92589 0.93562 0.94746 0.96057 0.96603 0.98705 0.99673 1.02154 1.03116 1.04642 1.05165 1.05593 1.06079 1.06954 1.07226 1.07586 1.08647 1.09650 1.10673 1.11148 1.11445 1.12338 1.12811 1.14026 1.15748 1.16445 1.16821 1.18174 1.19600 1.20618 1.21442 1.23431 1.24124 1.26186 1.28608 1.30644 1.31796 1.32838 1.35434 1.38835 1.39321 1.44300 1.47601 1.53704 1.54371 1.55678 1.81885 1.82741 22.31302 22.35996 22.51580 22.52722 22.54574 22.55640 22.57482 22.59680 22.59868 22.59896 22.62216 22.63719 22.65165 22.67067 22.68514 22.71313 22.73909 22.75114 22.76121 22.82353 22.84737 31.52927 41.58068 41.59321 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 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0.00240 0.02799 0.00838 -0.01719 0.04922 0.05106 -0.16399 -0.00795 0.04903 0.16267 -0.04254 -0.13937 -0.09693 -0.10957 0.06096 0.03537 -0.11356 0.08413 -0.10211 0.21544 -0.01999 0.14308 -0.00289 -0.05943 0.02808 -0.08122 -0.00604 0.13440 -0.02746 -0.01749 0.10057 -0.15803 -0.29299 -0.12867 0.00020 -0.16206 -0.15520 -0.18159 -0.10331 0.07934 -0.07744 0.11275 0.00452 0.08870 0.02739 0.12744 0.01506 0.12215 -0.21381 -0.09201 -0.13403 0.06643 -0.09003 -0.09961 -0.06681 0.02603 -0.02291 0.03711 -0.02877 -0.00400 0.02857 0.00872 0.03625 0.07398 -0.01914 0.33944 0.27706 -0.17532 -0.46537 0.43114 0.63943 0.39438 -0.07202 0.54132 -0.29011 -1.12076 -0.56098 0.00754 0.09518 0.01428 0.16289 -0.03217 -0.22235 0.03089 -0.00391 0.06871 -0.12370 0.36343 -0.12896 0.13156 0.50090 -0.60832 -0.07995 0.09309 -0.87167 -1.59347 0.81225 -0.08111 0.18523 0.22718 -0.47483 0.00203 -0.17999 0.06870 0.01164 0.03957 -0.00629 -0.23691 -0.00639 -0.15560 -0.04560 0.03217 -0.09423 0.14587 0.17953 -0.00130 0.01254 0.10259 -0.04563 0.02519 -0.34178 -0.04267 0.18428 0.18921 0.14275 0.09074 -0.04127 0.20125 0.35071 -0.00174 0.00052 -0.00931 -0.17857 -0.03445 -0.01412 -0.00050 -0.02064 -0.01139 0.01196 -0.00445 0.00048 -0.00068 0.00072 0.00463 -0.00385 0.00030 -0.02372 -0.02566 0.01497 0.01611 -0.00004 0.04893 -0.00997 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.1150 -0.0439 0.4540 0.4704 -124.5520 -143.8183 -138.7621 -0.4039 -13.4644 -11.8055 11.1588 -8.1075 -3.0513 -0.4039 -13.4644 -11.8055 73.6754 -38.7299 9.7071 -35.2701 -40.9316 21.6178 -26.1316 -7.9799 27.3116 11.4545 -10269.1532 -4044.7396 -1027.4621 79.1953 -242.4657 214.2560 -106.8811 23.2325 39.1416 -2376.7753 -2015.1507 -821.4322 -121.3634 -97.4058 65.4397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:9,8,22,23,24,12,13,10,11,17,18,14,15,21,20,5,4,7,6,19,16,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:53OONCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s7;s7;s10;s11;s1s14s15;s12;s13;s2s17s18;s1;s3s20;s3;s3;s2;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s17;s18;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3097125 0.0961237 0.0790026 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 279 279 279 280 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 16272 LenP2D= 49114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.77D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 279 281 281 281 282 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1020.93025321798 -1021.07633216400 -0.146078946017 -1021.32955220690 -0.253220042897 -1020.95229866083 0.377253546072 -1021.34268059283 -0.390381932002 -1021.38542552018 -0.042744927347 -1021.38555688005 -0.000131359870 -1021.38556314017 -0.000006260122 -1021.38562797100 -0.000064830835 -1021.38563308303 -0.000005112027 -1021.38563159616 0.000001486874 -1021.38563415068 -0.000002554523 -1021.38563419787 -0.000000047187 -1021.38563419854 -0.000000000674 -1021.38563419875 -0.000000000209 -1021.38563419875 0.000000000002 -1021.38563420 16 1.017852793347e+03 -6.398152350566e+03 2.348686646123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.52400827e-02 -1.72585345e-02 1.78619302e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013667584 -0.013536833 0.034771360 0.012968182 -0.031486838 -0.015455542 0.001969839 -0.004819716 -0.009026932 0.001073113 0.003036563 -0.003302061 -0.004021665 0.000957570 0.001941232 -0.052664875 0.012327427 -0.009282429 0.004411756 0.054527820 -0.007457531 -0.003907769 0.003848787 -0.000504924 -0.002057153 0.004795243 -0.001803220 0.014404828 -0.006925683 0.014614133 0.019249117 -0.001579987 -0.008597782 -0.005895564 -0.013813675 0.010616718 0.005614644 -0.020864210 -0.006484839 0.002683787 -0.004565732 0.018308342 -0.002877695 0.008678250 -0.018296574 -0.009142511 0.005043149 -0.007401649 -0.010902028 0.014496523 0.014011097 0.009774679 -0.009941668 -0.014506227 -0.005923143 0.011064887 0.007681703 0.009532577 -0.001928094 -0.009634923 -0.010371857 0.000298676 0.005600283 -0.004451247 -0.008743304 -0.004627024 0.001810341 -0.003647997 -0.015618873 -0.002975973 -0.017556144 0.007358056 -0.004004646 -0.004809185 0.004847089 0.007038276 0.000785696 -0.003677342 0.003158089 0.001833924 -0.006115912 0.003936758 0.001585188 0.003851590 -0.006430242 0.002995475 -0.001078262 -0.000766267 0.006998174 -0.001508967 -0.004355686 -0.000317588 0.005896903 -0.001928985 -0.004425067 -0.003145274 -0.005824563 -0.000229554 0.002973784 -0.003793839 0.002712832 -0.004999867 -0.002182987 0.005874650 0.002642532 0.002879651 0.003921155 -0.004066872 0.005004750 -0.003041844 0.003793165 0.006619492 -0.001461125 -0.002180596 -0.001478315 -0.006938535 0.003337445 0.001665475 -0.006550435 -0.001452968 -0.003961666 -0.001272300 -0.004886991 0.005548021 0.003285619 -0.008113140 -0.003090642 -0.004865133 0.000492499 0.008618154 0.008199668 0.009208325 0.010909464 0.003820185 0.009558948 -0.003943589 -0.003049812 0.003881557 0.002836488 -0.000612971 -0.005173751 0.003820415 -0.004554786 -0.001949045 -0.004614442 0.004357470 -0.000392229 0.007547696 0.009843791 0.008307394 0.002651590 -0.005075945 -0.003332449 -0.000542748 0.005991135 0.007303273 -0.007284675 0.005334306 0.003076766 0.054527820 0.010094081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.41738307436 -1021.41738293859 0.000000135767 -1021.41770076994 -0.000317831355 -1021.41770393792 -0.000003167973 -1021.41770361027 0.000000327645 -1021.41770447900 -0.000000868728 -1021.41770460973 -0.000000130732 -1021.41770461089 -0.000000001163 -1021.41770461102 -0.000000000123 -1021.41770461103 -0.000000000017 -1021.41770461 10 1.016116212492e+03 -6.290853914682e+03 2.296195286053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.783587 -18.780386 -13.992000 -9.953706 -9.952532 -9.945119 -9.944393 -9.919350 -9.911427 -9.910909 -9.901660 -9.901595 -9.898450 -9.896965 -9.896959 -9.896652 -9.896377 -9.896043 -9.894011 -9.893778 -9.892268 -9.891746 -9.878629 -9.878547 -0.958527 -0.956344 -0.836377 -0.774489 -0.765053 -0.729626 -0.694682 -0.678427 -0.669165 -0.666790 -0.654784 -0.636810 -0.633969 -0.616971 -0.589792 -0.572196 -0.551246 -0.541598 -0.530689 -0.517492 -0.511666 -0.490512 -0.472620 -0.469477 -0.436619 -0.434762 -0.422203 -0.419250 -0.411059 -0.405710 -0.400051 -0.395333 -0.393245 -0.391535 -0.385571 -0.375870 -0.369193 -0.365990 -0.362360 -0.355572 -0.350890 -0.346278 -0.343130 -0.340698 -0.331097 -0.328176 -0.323682 -0.322647 -0.320977 -0.313626 -0.304891 -0.302894 -0.296004 -0.283790 -0.279112 -0.276670 -0.269362 -0.265678 -0.258345 -0.254449 -0.217633 -0.216125 -0.179820 -0.179218 -0.162068 -0.031985 -0.027002 -0.014705 -0.013413 0.049986 0.050450 0.077357 0.085827 0.092353 0.093307 0.098641 0.100638 0.103715 0.105929 0.107074 0.112886 0.116159 0.121614 0.125032 0.134803 0.141167 0.144307 0.145285 0.149591 0.151985 0.153454 0.159461 0.160314 0.163356 0.168431 0.171330 0.172871 0.175395 0.176936 0.183724 0.186900 0.188776 0.192444 0.194365 0.198101 0.202504 0.205017 0.212975 0.217276 0.219296 0.220666 0.225444 0.231147 0.236513 0.243006 0.251058 0.252502 0.257120 0.260346 0.269789 0.272230 0.276375 0.283405 0.295685 0.299862 0.304561 0.305210 0.310103 0.314627 0.318491 0.326295 0.329578 0.332204 0.336867 0.340608 0.345303 0.346098 0.352723 0.356998 0.359957 0.365307 0.369342 0.375880 0.380622 0.384724 0.387125 0.398488 0.401433 0.408183 0.410348 0.416153 0.419625 0.425779 0.431133 0.434343 0.437438 0.445660 0.450386 0.456853 0.458325 0.463172 0.469647 0.477948 0.483127 0.485804 0.501534 0.512200 0.517662 0.522003 0.539261 0.548125 0.554653 0.577200 0.579233 0.603324 0.621368 0.630243 0.637247 0.643442 0.644057 0.645038 0.652289 0.682743 0.701448 0.707529 0.730356 0.744553 0.758703 0.771279 0.781289 0.793023 0.796756 0.806165 0.811553 0.842298 0.857990 0.862609 0.870258 0.887936 0.901125 0.916189 0.929052 0.932134 0.934781 0.946281 0.956898 0.967818 0.985452 0.990155 1.003906 1.021533 1.033281 1.037702 1.048435 1.052118 1.058302 1.065016 1.071488 1.078608 1.088463 1.093255 1.100640 1.107561 1.111281 1.118818 1.120701 1.136840 1.146514 1.155836 1.173897 1.183797 1.193059 1.202126 1.204274 1.238982 1.246547 1.257991 1.288678 1.298848 1.303874 1.369297 1.384123 1.385392 1.423916 1.466541 1.484199 1.512021 1.550976 1.795912 1.819093 22.306032 22.349246 22.500706 22.517772 22.534055 22.550940 22.555052 22.589769 22.590112 22.592501 22.612229 22.624598 22.646347 22.655968 22.669436 22.704844 22.723060 22.733843 22.744648 22.793834 22.810465 31.515375 41.567757 41.578944 29.116564 29.116119 22.050534 15.957148 15.956900 15.958393 15.958294 15.957519 15.957798 15.957991 15.958656 15.957539 15.954544 15.953859 15.954541 15.955213 15.954029 15.954910 15.954781 15.954802 15.954470 15.954363 15.956620 15.956648 2.538091 2.523553 1.756794 1.461905 1.535019 1.453577 1.589043 1.585317 1.587317 1.596981 1.578069 1.418699 1.588000 1.613174 1.562458 1.486677 1.389621 1.462588 1.606635 1.446731 1.487662 1.287727 1.403529 1.452653 1.146954 1.116036 1.255932 1.309291 1.293558 1.150697 1.215489 1.324186 1.172853 1.215226 1.184555 1.141665 1.246519 1.170346 1.314780 1.369777 1.183022 1.054611 1.242610 1.219355 1.099881 1.195437 1.201859 1.277294 1.250803 1.248794 1.412454 1.197216 1.470941 1.390946 1.576932 1.660523 1.922987 1.628746 1.562293 1.543953 1.129053 1.141104 1.684909 1.681689 1.678778 1.337303 1.393432 1.625703 1.647750 1.873960 1.869777 1.176768 1.213917 1.141612 1.187411 1.175312 1.275492 1.263591 1.566626 1.422938 1.190322 1.510719 1.093295 1.218085 1.224787 1.413135 1.097642 1.240675 1.304091 1.108516 1.239266 1.299627 1.389673 1.108555 1.352358 1.299694 1.220848 1.301316 1.275311 1.245120 1.196443 1.385591 1.363022 1.324345 1.509389 1.408694 1.537807 1.793328 1.420023 0.980304 1.290472 1.154674 1.360741 1.108927 1.599092 1.470265 1.198832 1.449164 1.334132 1.512148 1.335390 1.560456 1.286660 1.485391 1.265573 1.550059 1.921228 1.332674 1.295685 1.715144 1.562632 1.593665 1.332860 1.400028 1.682119 1.674994 1.779877 1.645687 1.594937 1.778632 1.761158 1.545175 1.728248 2.302754 1.911264 1.811144 1.952280 2.221732 2.229866 2.136833 2.243864 2.048774 1.887255 1.815176 1.826173 1.993857 1.816927 1.955732 2.089356 2.046330 2.001183 2.090507 2.009525 1.980170 2.269042 1.819843 1.543048 2.257490 2.200374 1.737807 2.083394 2.019244 2.114666 2.120708 2.128018 2.480773 3.075451 2.529426 2.218039 2.428267 2.297744 2.301002 2.322295 2.194747 1.950674 2.371184 2.485663 2.154739 2.253256 2.506912 2.642750 2.507919 2.370284 2.309419 2.778381 2.790684 2.850205 2.893419 2.809220 3.115248 2.845755 2.880313 2.848670 2.823619 2.870047 2.860796 2.916704 2.821170 2.943757 2.901538 2.702637 2.872943 2.806895 2.624009 2.775370 2.857588 2.814694 2.615986 2.892024 2.709586 2.738428 2.818212 2.656955 2.719073 2.665543 2.639420 2.840391 2.695784 2.671655 2.737016 2.788436 2.850782 2.735987 2.879516 2.593736 2.628776 2.634008 2.741921 2.812433 2.845956 2.784770 3.313589 2.852771 2.862021 3.091482 3.388714 3.018922 3.114282 5.382116 5.376695 57.409736 57.405821 57.398303 57.391538 57.413817 57.397156 57.403204 57.404497 57.403836 57.406286 57.400804 57.398593 57.387385 57.399177 57.397850 57.396845 57.379111 57.398463 57.399392 57.383357 57.384316 80.072572 105.841527 105.841423 1.016116212492D+03 PT9597S 2017-04-30T05:19:04.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13217 0.85952 0.93341 0.88821 1.05109 1.27366 1.16165 0.20879 0.42425 0.32085 1.13220 0.85948 0.93854 0.87986 1.25501 1.07583 1.14537 0.40954 0.25019 0.29189 1.15937 0.83092 0.83599 0.71739 1.03469 0.96104 1.02874 0.19923 0.09460 0.18947 1.17430 0.81396 0.72175 0.62794 0.87513 0.86151 0.89499 0.09523 0.03746 0.14220 1.17430 0.81396 0.72180 0.62754 0.87601 0.86723 0.88853 0.07691 0.06212 0.13232 1.17431 0.81387 0.75505 0.36076 0.90437 0.80622 0.91704 -0.15575 0.12067 -0.31321 1.17431 0.81387 0.75484 0.35780 0.82860 0.91213 0.88768 0.02273 -0.15888 -0.20830 1.17422 0.81425 0.72513 0.70195 0.92817 0.87134 0.92245 0.23554 0.14412 0.24960 1.17422 0.81425 0.72515 0.70228 0.87675 0.92317 0.92192 0.15113 0.22967 0.24925 1.17433 0.81399 0.75220 0.53786 0.92499 0.79476 0.92484 0.15357 0.21643 0.15793 1.17430 0.81392 0.74742 0.54160 0.92273 0.80215 0.92735 0.07848 0.22862 0.19216 1.17430 0.81392 0.74763 0.54464 0.82604 0.93256 0.89266 0.21169 0.13735 0.16336 1.17434 0.81399 0.75220 0.53972 0.82109 0.92713 0.89550 0.21415 0.09439 0.21686 1.17431 0.81404 0.74816 0.53507 0.91312 0.81198 0.92259 0.05218 0.23988 0.18110 1.17427 0.81402 0.74569 0.54093 0.93583 0.81298 0.91275 0.10034 0.23426 0.14000 1.17436 0.81399 0.77575 0.26271 0.78820 0.83557 0.95236 -0.04948 0.14925 -0.04613 1.17426 0.81402 0.74501 0.53278 0.84000 0.93018 0.89477 0.24537 0.04639 0.19577 1.17430 0.81407 0.74791 0.52832 0.83046 0.93882 0.88089 0.21274 0.10004 0.13777 1.17437 0.81400 0.77741 0.26396 0.87014 0.77838 0.92591 0.10031 -0.00613 -0.03220 1.17433 0.81410 0.74642 0.62045 0.89218 0.92874 0.80146 0.10574 0.14632 0.10264 1.17428 0.81412 0.73415 0.61411 0.89498 0.91071 0.85488 0.12934 0.16604 0.10452 1.17426 0.81429 0.73677 0.67120 0.88343 0.87818 0.93563 0.16846 0.14882 0.21855 1.17424 0.81431 0.73482 0.68601 0.91283 0.87463 0.91459 0.19714 0.15365 0.19082 1.17428 0.81430 0.74872 0.67746 0.90951 0.95596 0.80164 0.15363 0.22817 0.10073 0.52421 0.26851 0.52421 0.26828 0.51663 0.27049 0.51372 0.25327 0.51728 0.25648 0.51723 0.25649 0.51673 0.27061 0.51378 0.25350 0.52113 0.24123 0.52242 0.23928 0.52263 0.23995 0.52095 0.24022 0.51703 0.23499 0.52167 0.23148 0.52125 0.23323 0.51649 0.23588 0.51572 0.25573 0.52562 0.24975 0.51766 0.24261 0.51819 0.28900 0.51799 0.28874 0.51693 0.25180 0.51679 0.25379 0.51621 0.25921 0.51978 0.24276 0.51719 0.28418 0.51689 0.23441 0.51693 0.26117 0.51702 0.26212 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253608 -0.237902 -0.051446 -0.244471 -0.240722 0.616680 0.615217 -0.766766 -0.767803 -0.450922 -0.428717 -0.444155 -0.449371 -0.392442 -0.411058 0.343418 -0.418542 -0.365309 0.333855 -0.332369 -0.397127 -0.629589 -0.653028 -0.564393 0.207288 0.207514 0.212877 0.233017 0.226238 0.226277 0.212660 0.232728 0.237639 0.238295 0.237419 0.238824 0.247972 0.246850 0.245518 0.247632 0.228542 0.224628 0.239737 0.192815 0.193276 0.231268 0.229422 0.224586 0.237467 0.198630 0.248702 0.221893 0.220857 0.00000 -9.94512 -9.94439 -9.91935 -9.91143 -9.91091 -9.90166 -9.90159 -9.89845 -9.89697 -9.89696 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0.74726 0.57040 0.82736 0.91996 0.86850 0.19771 0.13502 0.16001 1.17440 0.81402 0.75309 0.55774 0.82197 0.91524 0.87157 0.21410 0.07324 0.22686 1.17434 0.81408 0.74795 0.55054 0.89628 0.82808 0.90440 0.07162 0.22856 0.16425 1.17431 0.81409 0.74391 0.54668 0.91517 0.82846 0.89571 0.10735 0.21157 0.13667 1.17446 0.81403 0.77543 0.31210 0.78240 0.81312 0.93576 -0.03908 0.13905 -0.04925 1.17431 0.81410 0.74410 0.53939 0.84639 0.90927 0.88192 0.23986 0.02435 0.20211 1.17435 0.81409 0.74898 0.54424 0.82972 0.93592 0.86166 0.19343 0.11162 0.14003 1.17448 0.81403 0.77542 0.32685 0.86387 0.76528 0.89769 0.08627 -0.01852 0.00018 1.17442 0.81410 0.74872 0.61366 0.80193 0.95529 0.82353 0.06669 0.17068 0.11374 1.17433 0.81414 0.73121 0.64539 0.82677 0.93907 0.86677 0.05760 0.17764 0.14872 1.17431 0.81435 0.73500 0.68268 0.89148 0.84383 0.93557 0.18549 0.13389 0.21783 1.17430 0.81434 0.73447 0.68788 0.90166 0.83559 0.93611 0.18546 0.12010 0.22403 1.17435 0.81432 0.74802 0.68511 0.88186 0.95010 0.80312 0.14919 0.22127 0.11073 0.51819 0.27205 0.51820 0.27137 0.51199 0.27909 0.51003 0.25901 0.51312 0.26231 0.51312 0.26197 0.51207 0.27980 0.51001 0.25883 0.51649 0.25682 0.51743 0.26082 0.51745 0.26114 0.51642 0.25563 0.51250 0.24324 0.51698 0.23858 0.51636 0.24914 0.51210 0.24260 0.51318 0.26548 0.51627 0.28034 0.51435 0.26102 0.50994 0.28843 0.50926 0.30084 0.51383 0.25660 0.51309 0.26555 0.51311 0.26132 0.51537 0.26409 0.50829 0.29978 0.51333 0.24364 0.51188 0.26933 0.51195 0.27007 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271504 -0.268067 -0.095329 -0.234806 -0.234128 0.562606 0.562101 -0.753650 -0.754446 -0.426083 -0.416411 -0.414554 -0.422232 -0.380108 -0.373921 0.341981 -0.375781 -0.354035 0.314463 -0.282780 -0.381642 -0.614428 -0.613933 -0.538065 0.209761 0.210435 0.208923 0.230957 0.224574 0.224902 0.208123 0.231157 0.226690 0.221754 0.221401 0.227942 0.244264 0.244433 0.234496 0.245296 0.221332 0.203398 0.224631 0.201637 0.189893 0.229570 0.221361 0.225563 0.220538 0.191935 0.243029 0.218783 0.217976 0.00000 1.44499416e-01 1.74086897e-01 2.79684831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3673 0.4425 0.7109 0.9144 -120.3980 -141.3760 -140.0898 0.2434 -12.4009 -8.9346 13.5566 -7.4214 -6.1352 0.2434 -12.4009 -8.9346 103.4284 -11.0071 22.4563 -23.9539 -31.2426 54.5338 -29.2798 -3.7492 24.6389 27.5868 -12340.3938 -3761.8729 -917.8624 -26.7413 -83.9439 -19.0062 91.1009 230.6469 193.5936 -2664.1481 -2413.5878 -738.2165 -97.6846 -76.3875 19.7756 0 -1021.4177046 6.548E-9 1.26E-5 10.0790165,-5.5176247,-4.5613918,0.180934,-9.2197837,-6.642634 C01 [X(C21H29N1O2)] 0.1444994 0.1740869 0.2796848 @ -0.000027382 -0.000002923 -0.000004542 0.000003269 0.000021639 0.000006822 0.000029893 -0.000003121 0.000024291 -0.000056245 -0.000033930 -0.000039951 0.000032067 0.000050605 0.000032369 0.000018152 -0.000008075 0.000000547 -0.000001882 -0.000022544 -0.000011348 0.000009358 0.000020026 0.000001974 0.000000845 -0.000005392 -0.000004769 -0.000002053 0.000009988 0.000000677 -0.000016565 0.000002703 -0.000003185 0.000005611 0.000019840 -0.000001114 0.000001934 0.000014284 0.000009281 0.000002433 0.000001681 0.000000134 0.000002095 -0.000006343 -0.000002411 0.000041228 -0.000006249 0.000006541 0.000003669 -0.000008752 0.000005650 -0.000002321 -0.000005375 0.000002808 -0.000009539 -0.000034938 0.000006966 0.000003415 0.000008680 -0.000007005 0.000009506 0.000007353 -0.000018091 -0.000032274 0.000033777 -0.000010688 -0.000028651 -0.000031480 -0.000007827 0.000004437 0.000001110 -0.000005863 0.000003425 -0.000005759 0.000000384 -0.000003790 -0.000004896 -0.000003306 0.000003094 -0.000004535 -0.000003729 -0.000000360 -0.000001091 -0.000002863 -0.000004014 0.000000228 -0.000003926 -0.000001846 0.000004187 -0.000000655 -0.000000440 0.000002898 0.000000893 -0.000000579 0.000001497 -0.000000869 0.000001495 -0.000002604 0.000000725 0.000004358 -0.000001160 -0.000003945 -0.000003274 -0.000001726 0.000003602 0.000002674 -0.000007647 0.000000220 -0.000000067 0.000002077 0.000003307 0.000000115 0.000003134 -0.000000915 -0.000002869 0.000005330 0.000001618 0.000000285 0.000001687 -0.000002619 0.000000683 -0.000006475 -0.000002170 -0.000007990 -0.000000622 0.000000445 -0.000001419 -0.000000033 0.000000850 0.000004692 -0.000001531 0.000011473 0.000005866 -0.000007854 0.000005108 -0.000000657 -0.000005440 0.000002038 0.000001734 -0.000002601 0.000000087 0.000002449 -0.000001251 0.000000642 0.000004865 0.000002602 -0.000001887 0.000003501 0.000003889 0.000003974 -0.000000329 0.000000857 0.000002888 -0.000000284 0.000002000 0.000004549 -0.000002315 0.000002274 0.000002820 298.2301999999998 AuxInfo=1/0/N:9,8,22,23,24,12,13,10,11,17,18,14,15,21,20,5,4,7,6,19,16,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:53OONCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s7;s7;s10;s11;s1s14s15;s12;s13;s2s17s18;s1;s3s20;s3;s3;s2;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s17;s18;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000027359 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:9,8,22,23,24,12,13,10,11,17,18,14,15,21,20,5,4,7,6,19,16,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:53OONCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s7;s7;s10;s11;s1s14s15;s12;s13;s2s17s18;s1;s3s20;s3;s3;s2;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s17;s18;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3563.inp" -scrdir="/scratch/" chk=000027359-Freq.chk nprocshared=4 mem=3GB #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 000027359 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000057 0.089068 0.023728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.302280e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1957.1246857521 298 692 298 89 89 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 53 53 53 1.00e+00 60 F C21H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:9,8,22,23,24,12,13,10,11,17,18,14,15,21,20,5,4,7,6,19,16,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3/rA:53OONCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s7;s7;s10;s11;s1s14s15;s12;s13;s2s17s18;s1;s3s20;s3;s3;s2;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s17;s18;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3097125 0.0961237 0.0790026 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= 20503 NPrTT= 102969 LenC2= 16272 LenP2D= 49114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.77D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 282 282 282 283 283 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1021.00270563914 -1021.13321396005 -0.130508320911 -1021.36035136047 -0.227137400425 -1020.93120120915 0.429150151318 -1021.36711709320 -0.435915884045 -1021.41735817507 -0.050241081867 -1021.41751838983 -0.000160214767 -1021.41753251691 -0.000014127076 -1021.41769725693 -0.000164740021 -1021.41770035738 -0.000003100449 -1021.41769967962 0.000000677760 -1021.41770192248 -0.000002242862 -1021.41770200780 -0.000000085323 -1021.41770200975 -0.000000001945 -1021.41770200996 -0.000000000208 -1021.41770201000 -0.000000000042 -1021.41770201 16 1.016116263496e+03 -6.290854217284e+03 2.296195566027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 402653184 MDV= 402469783 LenX= 402469783 LenY= 402380538 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652352 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 3.86D+02 1.01D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.24D+02 1.93D+00. 159 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 5.29D-01 5.67D-02. 159 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 2.06D-04 1.64D-03. 82 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.92D-08 8.70D-06. 4 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.28D-12 7.30D-08. 2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 1.60D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 724 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.580 -13.456 258.060 23.788 15.334 189.120 420.816 -34.611 443.544 75.303 43.153 381.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8475.200S 2017-04-30T05:54:43.000+02:00 -18.78359 -18.78039 -13.99197 -9.95371 -9.95253 -9.94512 -9.94439 -9.91934 -9.91142 -9.91090 -9.90166 -9.90159 -9.89845 -9.89697 -9.89696 -9.89666 -9.89638 -9.89604 -9.89403 -9.89377 -9.89227 -9.89174 -9.87863 -9.87854 -0.95853 -0.95634 -0.83636 -0.77449 -0.76506 -0.72963 -0.69468 -0.67843 -0.66916 -0.66679 -0.65478 -0.63680 -0.63397 -0.61697 -0.58979 -0.57219 -0.55124 -0.54160 -0.53069 -0.51749 -0.51167 -0.49051 -0.47262 -0.46948 -0.43661 -0.43476 -0.42220 -0.41925 -0.41106 -0.40571 -0.40005 -0.39533 -0.39324 -0.39154 -0.38557 -0.37587 -0.36919 -0.36598 -0.36236 -0.35557 -0.35089 -0.34627 -0.34313 -0.34070 -0.33109 -0.32817 -0.32368 -0.32265 -0.32098 -0.31362 -0.30489 -0.30289 -0.29600 -0.28379 -0.27911 -0.27667 -0.26936 -0.26568 -0.25835 -0.25445 -0.21763 -0.21612 -0.17982 -0.17922 -0.16205 -0.03198 -0.02700 -0.01471 -0.01341 0.05000 0.05045 0.07736 0.08583 0.09236 0.09330 0.09863 0.10064 0.10372 0.10593 0.10708 0.11289 0.11617 0.12162 0.12503 0.13481 0.14118 0.14431 0.14529 0.14959 0.15199 0.15345 0.15947 0.16032 0.16337 0.16844 0.17133 0.17287 0.17540 0.17694 0.18375 0.18693 0.18878 0.19246 0.19438 0.19811 0.20251 0.20502 0.21298 0.21729 0.21929 0.22068 0.22546 0.23115 0.23650 0.24302 0.25107 0.25251 0.25712 0.26037 0.26979 0.27224 0.27639 0.28342 0.29569 0.29987 0.30458 0.30522 0.31011 0.31464 0.31849 0.32630 0.32960 0.33220 0.33687 0.34062 0.34531 0.34611 0.35273 0.35700 0.35997 0.36531 0.36928 0.37587 0.38063 0.38472 0.38713 0.39849 0.40141 0.40817 0.41033 0.41615 0.41962 0.42577 0.43112 0.43431 0.43741 0.44567 0.45039 0.45684 0.45833 0.46316 0.46965 0.47794 0.48313 0.48580 0.50152 0.51220 0.51766 0.52200 0.53925 0.54812 0.55464 0.57717 0.57925 0.60330 0.62131 0.63024 0.63725 0.64344 0.64406 0.64506 0.65226 0.68275 0.70148 0.70753 0.73039 0.74452 0.75871 0.77131 0.78129 0.79301 0.79677 0.80615 0.81158 0.84231 0.85799 0.86262 0.87025 0.88794 0.90113 0.91619 0.92905 0.93214 0.93478 0.94628 0.95688 0.96783 0.98546 0.99017 1.00392 1.02155 1.03329 1.03770 1.04844 1.05213 1.05830 1.06503 1.07150 1.07859 1.08847 1.09326 1.10066 1.10756 1.11129 1.11882 1.12070 1.13684 1.14652 1.15584 1.17391 1.18381 1.19307 1.20213 1.20427 1.23899 1.24655 1.25800 1.28868 1.29886 1.30387 1.36930 1.38415 1.38537 1.42392 1.46654 1.48422 1.51200 1.55098 1.79588 1.81908 22.30603 22.34925 22.50071 22.51777 22.53406 22.55094 22.55505 22.58977 22.59011 22.59250 22.61223 22.62460 22.64635 22.65597 22.66944 22.70485 22.72306 22.73384 22.74465 22.79383 22.81046 31.51540 41.56775 41.57894 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271494 -0.268049 -0.095373 -0.234704 -0.233970 0.562450 0.561767 -0.753610 -0.754442 -0.425903 -0.416370 -0.414355 -0.422268 -0.380082 -0.373995 0.341923 -0.375735 -0.354040 0.314496 -0.282740 -0.381497 -0.614375 -0.613847 -0.538072 0.209731 0.210393 0.208915 0.230949 0.224561 0.224887 0.208126 0.231136 0.226577 0.221744 0.221354 0.228014 0.244247 0.244474 0.234466 0.245319 0.221314 0.203381 0.224587 0.201602 0.189875 0.229550 0.221343 0.225544 0.220501 0.191910 0.243031 0.218787 0.217967 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 24 O O N C C C C C C C C C C C C C C C C C C C C C -0.271494 -0.268049 -0.095373 -0.024973 -0.023578 0.562450 0.561767 -0.089185 -0.090293 -0.199326 -0.194626 -0.193001 -0.194254 -0.135835 -0.129520 0.341923 -0.141269 -0.108721 0.314496 0.141956 0.044692 0.026393 0.024108 0.141713 0.00000 -1.37885726e-01 -1.24239850e-01 3.08007258e-01 2.82579619e+02 -1.34561132e+01 2.58060045e+02 2.37884034e+01 1.53343007e+01 1.89119789e+02 -16.5738 0.0005 0.0009 0.0011 4.8267 5.4994 9.4400 13.9457 26.3768 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.7832 13.6100 26.2515 29.8188 39.4024 51.1612 61.5030 72.0668 98.8565 112.8713 127.9375 149.4966 154.5930 173.0757 193.8986 207.8748 210.4760 214.9915 221.7646 234.0030 252.3366 256.4259 265.9041 272.9562 312.9421 347.5483 353.3725 387.9402 397.2980 413.0967 415.0239 429.4108 440.2743 451.2493 482.3641 506.3699 532.7544 539.4845 557.3140 573.8942 630.4411 635.3154 707.6229 726.1092 739.3231 740.1540 790.6185 796.3957 807.5070 811.4823 827.5049 832.8353 836.4341 841.8543 858.9521 932.1705 937.2712 955.5762 961.1875 962.3976 980.4550 989.8718 997.1101 1001.8810 1009.8539 1032.1450 1034.0569 1044.3123 1063.1783 1065.9657 1074.7106 1089.1568 1095.2076 1111.9052 1113.2953 1116.7139 1135.8821 1138.9731 1156.2654 1165.5934 1178.1834 1181.5518 1203.6774 1208.2688 1224.0976 1227.5806 1247.1469 1256.2889 1265.6463 1282.9462 1291.5477 1296.1573 1310.2618 1320.6792 1326.8158 1330.9773 1379.6662 1381.1092 1386.0309 1391.1773 1394.4155 1417.4436 1418.9210 1420.5321 1436.0151 1442.5806 1460.0453 1465.0460 1467.4975 1469.9209 1471.0125 1472.1831 1473.5971 1475.8867 1479.1510 1484.7884 1485.7251 1488.8734 1501.2608 1502.0875 1584.6510 1585.3399 1622.4239 1622.7054 2852.5985 2862.5227 2892.3230 2954.1949 2960.0493 2963.1698 2975.0867 2977.4208 2979.4965 3021.3072 3025.5375 3028.5452 3039.3180 3055.6629 3068.6754 3069.8528 3077.4710 3080.4125 3085.3513 3085.7889 3116.4276 3118.7269 3120.9751 3123.0424 3125.6903 3155.8932 3159.1726 3162.9338 3164.3706 2.7198 4.8528 3.9601 3.7968 3.3223 3.8839 3.9650 3.1211 3.4288 3.7567 2.1632 3.7631 3.4562 3.0372 3.6732 1.1679 1.1353 1.4088 1.3789 1.4935 1.9110 2.3925 3.4954 2.9819 2.0151 2.6929 3.0260 3.9760 3.1433 2.9246 2.9388 2.5842 4.1395 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