Gaussian 09 GINC-KIMIK2035 CBGUSER 000172709 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.25759999999974 1 1 AuxInfo=1/0/N:20,8,9,10,23,13,14,15,16,25,26,21,22,27,18,7,12,17,24,19,11,6,4,5,3,2,1/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.3,18.3,19.3,20.3,21.3,22.1,23.2,24.2,26.4,27.1/rA:53O1N4NN2N2N1CCCCC3C3C3C3C3C3C3CC3CC3C3CC3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2;s2;s2;s2;s1s7;s11;s12;s12;s13;s14;s4s15s16;s3;s3;s3;s19;s19;s18;s5;s21s24;s22s24;s6s23;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s20;s20;s20;s21;s22;s23;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21865.inp" -scrdir="/scratch/" chk=000172709.chk nprocshared=4 mem=7500MB #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 000172709 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 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 26 11 7 8 9 10 18 19 20 5 17 24 27 11 28 29 30 31 32 33 34 35 36 37 38 12 13 14 15 39 16 40 17 41 17 42 23 43 44 21 22 45 46 47 25 48 26 49 27 50 51 25 26 52 53 1.2289 1.5218 1.5218 1.522 1.5219 1.4494 1.4104 1.4494 1.2535 1.3982 1.4054 1.1603 1.5115 1.0953 1.0954 1.0921 1.0958 1.0939 1.094 1.0941 1.0941 1.0943 1.0924 1.0947 1.4915 1.3766 1.3766 1.3949 1.0857 1.3949 1.0851 1.3948 1.0871 1.3948 1.087 1.525 1.0961 1.0999 1.3949 1.3948 1.0962 1.0958 1.0956 1.3949 1.0856 1.3948 1.0839 1.4704 1.0962 1.0968 1.3913 1.3915 1.0869 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 18 18 19 5 4 2 2 2 11 11 28 2 2 2 30 30 31 2 2 2 33 33 34 2 2 2 36 36 37 1 1 7 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 4 4 15 3 3 3 23 23 43 3 3 21 3 3 3 45 45 46 19 19 25 19 19 26 18 18 18 27 27 50 5 5 25 21 21 24 22 22 24 2 2 2 2 2 2 3 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 8 9 10 9 10 10 19 20 20 17 24 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 7 12 12 13 14 14 15 39 39 16 40 40 17 41 41 17 42 42 15 16 16 23 43 44 43 44 44 21 22 22 45 46 47 46 47 47 25 48 48 26 49 49 27 50 51 50 51 51 25 26 26 24 52 52 24 53 53 109.4769 109.4623 109.4765 109.4713 109.4711 109.4691 120.4209 119.1599 120.4162 110.0193 110.0011 111.0831 106.4346 108.2331 111.0866 109.8543 110.0595 111.0486 107.8059 109.5371 106.7896 112.5186 108.9787 108.3218 108.4586 108.7073 110.5179 110.5314 110.2369 108.4343 110.4594 107.9844 110.4894 110.0014 109.4298 122.0695 119.4153 118.5151 118.6486 118.6638 122.6876 118.6508 122.0915 119.2569 118.6537 122.7373 118.5996 120.0097 119.4557 120.5345 120.0049 119.4649 120.5297 120.0027 120.0039 119.9934 110.8912 113.6342 108.6859 112.5446 107.925 102.6255 120.0097 119.9943 119.996 111.4322 111.2407 111.2151 106.3839 106.695 109.6619 119.9953 122.8096 117.195 120.005 123.8284 116.1556 111.958 110.3489 109.8407 108.9899 109.2554 106.279 119.7775 119.7389 120.4836 119.7674 119.5594 120.6732 119.7528 119.5872 120.6596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A93 A94 6 6 27 27 23 23 39 39 -1 -2 180.002 estimate D2E/DX2|estimate D2E/DX2 179.874 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 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 19 19 19 20 20 20 18 18 20 20 18 18 18 19 19 19 17 5 5 4 4 2 2 28 28 29 29 1 1 7 7 11 11 14 14 11 11 13 13 12 12 39 39 12 12 40 40 13 13 41 41 14 14 42 42 3 3 3 43 43 43 44 44 44 3 3 22 22 3 3 21 21 19 19 48 48 19 19 49 49 5 5 26 26 5 5 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 5 5 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 5 17 17 24 24 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 11 28 29 11 28 29 11 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 23 43 44 23 43 44 21 22 21 22 45 46 47 45 46 47 24 15 16 25 26 1 12 1 12 1 12 13 14 13 14 15 39 15 39 16 40 16 40 17 41 17 41 17 42 17 42 4 16 4 16 4 15 4 15 27 50 51 27 50 51 27 50 51 25 48 25 48 26 49 26 49 24 52 24 52 24 53 24 53 21 52 21 52 22 53 22 53 60.0036 -178.9497 -60.6762 -179.9983 -58.9516 59.322 -60.003 61.0437 179.3172 -88.0625 155.2783 36.8267 151.9448 35.2856 -83.1659 31.9474 -84.7118 156.8366 -61.4539 58.5313 178.4012 58.5477 178.5329 -61.5972 178.5464 -61.4685 58.4015 -57.7253 63.4838 -176.8864 -177.7355 -56.5264 63.1034 62.2658 -176.5252 -56.8953 -89.6476 38.3028 151.8726 89.7163 -142.3333 -28.7636 179.3616 -0.6416 0.0058 -179.9974 -0.3597 -118.8944 118.5499 179.0041 60.4694 -62.0862 179.9775 90.0481 -90.0028 -89.9983 90.0045 -32.2934 147.7797 -150.5642 29.5088 87.4249 -92.5021 30.111 -149.9381 -149.9601 29.9908 179.9541 0.2891 0.0053 -179.6597 -179.9577 1.1782 -0.009 -178.873 -0.0072 -179.9755 179.6674 -0.3008 0.0145 -179.7122 178.9263 -0.8005 179.9622 0.0131 -0.0699 179.981 -179.9659 -0.0168 -0.2421 179.707 -179.7239 58.6929 -58.1574 51.7364 -69.8469 173.3028 -60.7844 177.6324 60.782 -179.9995 0.0721 0.0037 -179.9247 -179.9986 1.2594 -0.0019 -178.7439 -0.0009 -179.9435 179.9315 -0.0112 -0.0028 -179.7735 178.833 -0.9377 179.999 -0.059 -0.0038 179.9382 -179.9972 -0.229 0.0057 179.7738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 318 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= 23005 NPrTT= 117048 LenC2= 15579 LenP2D= 47817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.62D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00234 0.00280 0.00369 0.00431 0.00566 0.00822 0.00937 0.01078 0.01132 0.01339 0.01566 0.01795 0.01891 0.02009 0.02110 0.02131 0.02146 0.02149 0.02156 0.02160 0.02166 0.02171 0.02180 0.02198 0.02236 0.02261 0.02283 0.02313 0.02375 0.02485 0.03415 0.03775 0.04271 0.04326 0.04778 0.04948 0.05160 0.05302 0.05470 0.05635 0.05744 0.05745 0.05810 0.05905 0.05967 0.05985 0.06088 0.06130 0.07297 0.07575 0.08220 0.09417 0.09567 0.12850 0.13248 0.14526 0.15093 0.15205 0.15635 0.15711 0.15896 0.15956 0.15969 0.15990 0.15998 0.16000 0.16000 0.16004 0.16010 0.16013 0.16019 0.16023 0.16047 0.16078 0.16110 0.16146 0.16180 0.16331 0.17270 0.20113 0.21599 0.21973 0.22075 0.22352 0.22649 0.22818 0.23234 0.23474 0.24158 0.24475 0.24938 0.25029 0.25262 0.25429 0.28552 0.28815 0.29720 0.29903 0.30424 0.30504 0.30659 0.31780 0.33091 0.33619 0.33854 0.33980 0.34061 0.34106 0.34164 0.34171 0.34188 0.34192 0.34236 0.34288 0.34311 0.34340 0.34351 0.34363 0.34455 0.34470 0.34783 0.34993 0.35144 0.35163 0.35183 0.35202 0.35313 0.35382 0.35410 0.35633 0.36696 0.37373 0.38593 0.40148 0.42184 0.42534 0.42681 0.42765 0.44637 0.45218 0.46413 0.46733 0.47138 0.47382 0.48092 0.48731 0.49248 0.49977 0.53877 0.74233 0.88040 1.24784 RFO step: Lambda=-3.03607067D-08. 1 2 0.00050591 0.00000019 0.00000013 0.00000001 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 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2.10560 2.10094 2.07661 2.11416 2.10225 2.06678 1.94626 1.91871 1.91742 1.90506 1.90560 1.86910 2.02400 2.19201 2.06717 2.11667 2.10762 2.05889 2.10601 2.10948 2.06769 3.13551 3.17988 1.06657 -3.08107 -1.06849 -3.14107 -1.00552 1.00706 -1.06565 1.06989 3.08247 -1.11490 3.06865 0.98300 3.10389 1.00426 -1.08140 1.03096 -1.06867 3.12887 -1.05197 1.04927 3.14015 1.04860 -3.13335 -1.04247 3.13111 -1.05083 1.04005 -0.98879 1.10906 -3.07438 -3.13490 -1.03706 1.06269 1.07542 -3.10992 -1.01017 -1.47666 0.66635 2.70035 1.61376 -2.52642 -0.49242 -3.13230 0.00717 0.06184 -3.08188 -0.01657 -2.10146 2.06282 3.07463 0.98974 -1.12916 3.13346 -0.02945 3.11681 3.13524 -0.00818 -0.00368 3.13841 -2.10620 1.03589 2.09873 -1.04237 -0.00684 3.13405 3.13423 -0.00806 3.14156 -0.00010 0.00064 -3.14102 -3.14002 0.00081 0.00087 -3.14149 -0.00084 3.14093 3.14083 -0.00059 -0.00216 3.14017 3.14017 -0.00068 -3.13719 -0.00044 0.00423 3.14098 3.13918 0.00194 -0.00312 -3.14036 3.11485 0.99947 -1.05315 0.96640 -1.14898 3.08159 -1.06664 3.10116 1.04854 3.13387 0.00012 -0.00568 -3.13942 -3.13162 0.00991 0.00790 -3.13375 0.00139 -3.13754 3.13524 -0.00369 -0.00578 3.13991 3.13587 -0.00163 3.14084 -0.00333 0.00094 3.13995 -3.13847 -0.00087 0.00126 3.13885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.002656 0.000506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.429381e-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 2 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 18 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 26 11 7 8 9 10 18 19 20 5 17 24 27 11 28 29 30 31 32 33 34 35 36 37 38 12 13 14 15 39 16 40 17 41 17 42 23 43 44 21 22 45 46 47 25 48 26 49 27 50 51 25 26 52 53 1.2773 1.5388 1.5342 1.5285 1.5341 1.4739 1.3882 1.4779 1.33 1.4161 1.3984 1.193 1.5566 1.1048 1.1049 1.0979 1.1009 1.1013 1.1009 1.1009 1.1007 1.1013 1.0978 1.1009 1.4639 1.4337 1.4317 1.3952 1.0949 1.399 1.0962 1.4336 1.0932 1.4283 1.0943 1.5639 1.1027 1.1027 1.4385 1.4447 1.1005 1.1059 1.1062 1.3952 1.0921 1.3916 1.0935 1.4711 1.1058 1.1059 1.4288 1.4345 1.0948 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 9 18 18 19 5 4 2 2 2 11 11 28 2 2 2 30 30 31 2 2 2 33 33 34 2 2 2 36 36 37 1 1 7 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 4 4 15 3 3 3 23 23 43 3 3 21 3 3 3 45 45 46 19 19 25 19 19 26 18 18 18 27 27 50 5 5 25 21 21 24 22 22 24 2 2 2 2 2 2 3 3 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 8 9 10 9 10 10 19 20 20 17 24 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 7 12 12 13 14 14 15 39 39 16 40 40 17 41 41 17 42 42 15 16 16 23 43 44 43 44 44 21 22 22 45 46 47 46 47 47 25 48 48 26 49 49 27 50 51 50 51 51 25 26 26 24 52 52 24 53 53 110.9997 107.6845 110.97 108.7459 109.6227 108.7444 121.8742 117.6626 120.3965 113.3019 115.2591 115.0643 106.6067 106.6173 110.09 110.0655 108.11 108.1676 108.279 108.7619 110.9435 110.624 109.9881 109.3035 109.2954 108.8435 109.9631 109.71 109.7044 108.7591 108.1566 108.2842 110.6333 109.9854 110.9451 119.5108 123.6864 116.8028 118.1021 123.2373 118.6606 121.0859 118.0115 120.9026 120.4294 121.3142 118.2564 119.97 121.597 118.4329 120.6183 121.5396 117.8421 125.4752 115.2886 119.2356 111.9757 110.4252 108.7108 109.8743 109.1535 106.5362 120.5647 121.5948 117.8404 109.2815 111.5757 111.2765 108.0748 107.965 108.5481 120.6429 120.3743 118.9812 121.1328 120.4496 118.4176 111.5127 109.9332 109.8586 109.1512 109.1858 107.0912 115.9632 125.5958 118.441 121.276 120.7576 117.9662 120.6655 120.8632 118.4709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 6 27 23 39 -1 179.6667 -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 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 19 19 19 20 20 20 18 18 20 20 18 18 18 19 19 19 17 5 5 4 4 2 2 28 28 29 29 1 1 7 7 11 11 14 14 11 11 13 13 12 12 39 39 12 12 40 40 13 13 41 41 14 14 42 42 3 3 3 43 43 43 44 44 44 3 3 22 22 3 3 21 21 19 19 48 48 19 19 49 49 5 5 26 26 5 5 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 5 5 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 5 17 17 24 24 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 11 28 29 11 28 29 11 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 23 43 44 23 43 44 21 22 21 22 45 46 47 45 46 47 24 15 16 25 26 1 12 1 12 1 12 13 14 13 14 15 39 15 39 16 40 16 40 17 41 17 41 17 42 17 42 4 16 4 16 4 15 4 15 27 50 51 27 50 51 27 50 51 25 48 25 48 26 49 26 49 24 52 24 52 24 53 24 53 21 52 21 52 22 53 22 61.0888 -176.5545 -61.2445 -179.9839 -57.6272 57.6828 -61.0756 61.2811 176.5911 -63.9201 175.776 56.2778 177.7931 57.4892 -62.009 59.0248 -61.2791 179.2227 -60.2594 60.1325 179.9307 60.0995 -179.5086 -59.7104 179.4181 -60.19 59.6082 -56.6583 63.5428 -176.1546 -179.6207 -59.4196 60.883 61.61 -178.1888 -57.8863 -84.5822 38.2011 154.7391 92.4569 -144.7598 -28.2218 -179.4808 0.3995 3.5597 -176.56 -0.8881 -120.3469 118.2486 176.1968 56.738 -64.6665 179.5234 -1.6867 178.5841 179.6067 -0.4954 -0.1793 179.851 -120.6438 59.3865 120.2805 -59.6892 -0.3758 179.5798 179.5925 -0.4519 179.9959 -0.0101 0.0382 -179.9678 -179.9079 0.0534 0.0475 -179.9913 -0.0464 179.9626 179.9597 -0.0312 -0.124 179.9181 179.9136 -0.0443 -179.7487 -0.0292 0.2426 179.962 179.8621 0.1148 -0.1785 -179.9258 178.4724 57.2713 -60.3334 55.3771 -65.824 176.5713 -61.1062 177.6927 60.0879 179.553 0.0092 -0.3317 -179.8755 -179.4275 0.5726 0.456 -179.5439 0.086 -179.7664 179.6361 -0.2163 -0.331 179.8987 179.6689 -0.1013 179.9567 -0.1869 0.0511 179.9075 -179.8239 -0.0483 0.0716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.25759999999974 AuxInfo=1/0/N:20,8,9,10,23,13,14,15,16,25,26,21,22,27,18,7,12,17,24,19,11,6,4,5,3,2,1/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.3,18.3,19.3,20.3,21.3,22.1,23.2,24.2,26.4,27.1/rA:53O1N4NN2N2N1CCCCC3C3C3C3C3C3C3CC3CC3C3CC3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2;s2;s2;s2;s1s7;s11;s12;s12;s13;s14;s4s15s16;s3;s3;s3;s19;s19;s18;s5;s21s24;s22s24;s6s23;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s20;s20;s20;s21;s22;s23;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6543160 0.0440873 0.0424730 -14.05728 -10.13074 -10.11378 -10.10571 -10.09870 -10.08499 -10.04742 -10.03217 -10.02982 -10.02352 -10.02034 -10.01774 -10.00945 -10.00444 -9.99603 -9.99342 -9.99204 -9.98641 -9.97509 -9.97480 -9.96571 -9.96494 -1.12406 -1.09259 -1.09144 -0.94158 -0.92167 -0.89782 -0.87794 -0.86363 -0.84308 -0.83686 -0.83327 -0.80513 -0.79525 -0.78084 -0.75494 -0.74376 -0.72622 -0.70387 -0.68264 -0.67914 -0.65331 -0.63806 -0.63492 -0.63352 -0.62867 -0.61002 -0.59685 -0.58268 -0.57171 -0.56372 -0.55206 -0.54613 -0.54070 -0.53343 -0.52932 -0.52228 -0.52023 -0.51902 -0.51471 -0.51123 -0.50920 -0.49968 -0.49821 -0.48992 -0.48933 -0.47989 -0.47303 -0.46748 -0.46111 -0.45556 -0.45212 -0.44306 -0.43678 -0.43511 -0.42212 -0.41172 -0.40675 -0.39987 -0.39112 -0.37232 -0.35300 -0.35069 -0.34886 -0.34482 -0.34310 -0.34116 -0.32149 -0.29797 -0.28316 -0.23002 -0.22128 -0.19351 -0.15374 -0.14244 -0.12159 -0.10471 -0.08798 -0.08564 -0.08171 -0.07919 -0.07539 -0.05360 -0.04795 -0.03344 -0.02700 -0.02631 -0.02138 -0.01340 -0.00577 -0.00405 0.00347 0.01390 0.01479 0.01977 0.02244 0.02366 0.03282 0.04035 0.04572 0.05008 0.05243 0.05534 0.06015 0.06252 0.06678 0.06894 0.07169 0.08047 0.08298 0.08511 0.09487 0.09532 0.10510 0.10947 0.11249 0.11993 0.12176 0.12505 0.12667 0.13490 0.13731 0.13817 0.14504 0.14802 0.14879 0.15565 0.16078 0.16160 0.17165 0.17447 0.17695 0.18191 0.18828 0.19059 0.19920 0.20060 0.20823 0.21090 0.21544 0.21944 0.22033 0.22839 0.23789 0.23900 0.24370 0.25010 0.25261 0.25938 0.26113 0.26330 0.26785 0.26957 0.27470 0.27839 0.28102 0.28422 0.29205 0.29555 0.29945 0.30075 0.31301 0.31472 0.32146 0.32474 0.32938 0.33691 0.34277 0.34493 0.34881 0.35438 0.36398 0.36516 0.37379 0.37944 0.38655 0.39707 0.39837 0.40421 0.41310 0.41570 0.43027 0.43764 0.44750 0.45840 0.46204 0.46857 0.48315 0.49129 0.49741 0.52283 0.53647 0.54184 0.54625 0.54714 0.55561 0.56235 0.57101 0.58231 0.58577 0.59312 0.59401 0.60405 0.60626 0.63708 0.65231 0.65485 0.66640 0.68775 0.69188 0.70801 0.71371 0.73196 0.74923 0.75400 0.76417 0.77264 0.77830 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0.00069 0.00096 0.02422 -0.01858 -0.00486 0.02820 0.00658 -0.02024 0.02466 0.00246 0.00277 -0.00351 -0.03138 -0.00078 -0.02012 -0.03797 0.01011 0.00966 0.00502 0.01006 0.01542 0.01270 0.07507 -0.00402 -0.04472 0.33611 -0.11249 -0.10060 -0.00724 -0.10418 0.04406 0.02805 0.20875 -0.00910 -0.16051 -0.07990 0.36367 -0.02973 -0.06718 0.00845 0.09853 0.06902 0.34131 -0.40807 0.24631 -0.24999 -0.00947 0.01005 -0.23155 0.10202 0.15507 -0.20436 -0.08831 0.04391 -0.16567 -0.23378 -0.57470 0.04519 0.15147 -0.15275 -0.01484 -0.08872 -0.69268 -0.21122 -0.44134 0.17500 -0.30616 0.21675 0.39853 0.03160 -0.67605 0.43818 -0.93583 -0.28832 0.05707 -0.24734 0.41238 0.29889 0.55929 0.21567 -0.14606 0.05638 0.58889 0.56183 0.07742 0.00062 -0.87148 0.12725 -0.39959 -0.05372 -0.28094 0.26261 -1.26747 0.85461 1.53356 0.11506 0.56633 0.17235 -0.26536 0.51245 -0.05721 1.22573 -0.80906 -0.22935 -0.19755 0.91103 -0.95899 -0.65286 -0.14397 -0.41884 -0.21795 0.42025 -0.08089 0.36487 -0.04795 0.02436 -0.30093 0.23110 0.23117 -0.02720 0.17129 -0.12899 -0.07205 0.94777 0.51779 -1.09878 0.28341 0.46528 0.89482 -0.10167 0.27115 0.28933 -1.95259 -0.96814 1.32912 1.60020 -1.69757 -0.37775 -0.00507 -0.36977 0.18315 -0.26843 0.15147 1.03449 -0.41163 0.35977 -0.29795 -0.27014 -0.07003 -0.03272 -0.08466 0.04399 0.14100 -0.05941 0.17008 -0.05215 0.11195 -0.45124 -0.04044 -0.46881 -0.09059 -0.04610 -0.19151 0.82349 -0.98403 0.27530 0.17619 0.11579 -1.17840 0.36776 -0.17911 1.87760 0.01198 0.24836 -0.21022 0.08843 0.77857 -0.61230 -0.62439 -2.15551 0.22793 0.21833 0.22071 -0.16053 -1.30536 0.16360 -0.43642 0.52095 -1.17538 -0.10598 1.25808 -1.05694 -0.11485 1.56315 1.31072 -0.93147 0.13452 -0.56193 0.31928 2.41306 -0.77823 -0.02209 -0.02599 -0.02284 0.00439 0.01820 0.00145 0.00454 0.00106 -0.00943 0.01628 -0.03639 -0.02210 0.09387 0.08763 0.10346 0.00566 -0.00904 -0.01184 0.02305 -0.00905 0.00171 -0.07122 -0.00471 -0.06448 0.02426 -0.00090 -0.07046 -0.00125 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -29.1712 -6.8760 1.7053 30.0190 87.8630 -152.5966 -152.5117 -13.1326 -28.2719 7.7736 160.2781 -80.1815 -80.0966 -13.1326 -28.2719 7.7736 -2109.0493 -47.3607 2.5261 -93.4679 -488.3077 104.9538 -47.6764 4.0933 -6.3431 -16.0370 -16089.7669 -1794.6975 -616.8464 -1958.1220 -1772.2106 -335.4782 3.1434 -17.0789 -14.3363 -5713.2253 -4511.5295 -391.3034 -32.9056 -91.4710 47.8117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25759999999974 AuxInfo=1/0/N:20,8,9,10,23,13,14,15,16,25,26,21,22,27,18,7,12,17,24,19,11,6,4,5,3,2,1/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.3,18.3,19.3,20.3,21.3,22.1,23.2,24.2,26.4,27.1/rA:53O1N4NN2N2N1CCCCC3C3C3C3C3C3C3CC3CC3C3CC3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2;s2;s2;s2;s1s7;s11;s12;s12;s13;s14;s4s15s16;s3;s3;s3;s19;s19;s18;s5;s21s24;s22s24;s6s23;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s20;s20;s20;s21;s22;s23;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6136724 0.0411638 0.0391274 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= 288 289 290 290 290 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 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 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= 23005 NPrTT= 117048 LenC2= 15125 LenP2D= 46437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.89D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 286 286 286 286 286 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1162.45836006799 -1162.54051347970 -0.082153411711 -1160.75962974372 1.780883735979 -1162.73583550666 -1.976205762934 -1161.28036807565 1.455467431007 -1162.83778676622 -1.557418690570 -1162.88444917081 -0.046662404585 -1162.89018349668 -0.005734325875 -1162.89183017457 -0.001646677888 -1162.89232373462 -0.000493560056 -1162.89250629673 -0.000182562103 -1162.89273672495 -0.000230428222 -1162.89277860010 -0.000041875153 -1162.89278088008 -0.000002279979 -1162.89267164318 0.000109236900 -1162.89268047942 -0.000008836234 -1162.89267612533 0.000004354085 -1162.89268151948 -0.000005394150 -1162.89268165909 -0.000000139607 -1162.89268166675 -0.000000007668 -1162.89268166713 -0.000000000370 -1162.89268166712 0.000000000005 -1162.89268166717 -0.000000000052 -1162.89268167 23 1.158950004384e+03 -7.031831272598e+03 2.536632946073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 983040000 MDV= 982827075 LenX= 982827075 LenY= 982722950 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. -1.14768153e+01 -2.70521826e+00 6.70931487e-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 7 7 7 7 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 -0.025323773 0.048153956 0.000566148 0.000564295 0.007313826 -0.001651803 -0.011634571 0.004982185 0.008737440 -0.015519538 0.015397489 -0.032001780 0.011117002 -0.016142644 0.033998232 0.044638055 0.054155133 0.022193585 -0.005792227 -0.010874388 0.007440679 -0.021781170 0.003494105 0.004315550 0.004855534 0.002008525 -0.001166195 -0.003157106 -0.002932481 0.003530288 0.048963592 -0.017234502 -0.004082945 -0.057312188 -0.005925233 0.003240078 0.023082350 0.022219776 0.006185327 0.021077734 -0.023641016 -0.006325219 -0.001171682 0.017987029 0.005323723 -0.004005129 -0.016779712 -0.010801083 -0.020230262 0.006160327 -0.009922504 0.012617103 -0.012278027 0.008822318 0.045114780 -0.004963532 -0.002078351 0.004037999 -0.002452341 -0.002234615 -0.014083677 -0.016187059 -0.006372734 -0.014852547 0.019607452 0.006311822 0.004380009 0.015466664 -0.003755387 0.018541374 -0.006531881 0.008817340 0.001054973 -0.010127258 -0.002490759 0.004028893 0.008044084 0.005275559 -0.043327176 -0.051679794 -0.024345226 0.003070676 -0.004394012 -0.000772848 -0.002628102 -0.004555411 -0.004621679 0.005380161 -0.000324160 -0.005780517 -0.005945959 -0.003929916 0.001104979 0.001611354 0.003166863 -0.002814586 -0.002403673 -0.002637261 -0.003082835 0.001064662 -0.004583477 0.001807093 -0.003455661 0.000047780 0.001690067 0.002351438 -0.002346145 0.003571354 0.001963864 0.002446758 -0.002233202 -0.002910030 0.000855807 0.002984595 -0.005232166 0.003542556 0.000768011 -0.004575412 -0.005081578 -0.001681348 0.004872882 0.002338319 0.001381941 0.004466083 -0.003241425 -0.001955105 -0.007227501 0.003681237 0.000661698 0.004233988 -0.003335993 0.000059020 0.003818716 0.003472970 0.001757460 -0.003049205 -0.004688389 -0.007316942 -0.002948557 -0.008280502 0.002212727 0.004823988 -0.002385509 -0.001285972 0.006334310 0.002020769 0.000865212 -0.005517332 0.003247510 -0.001859804 0.003396390 -0.002887485 -0.003665339 -0.004287755 -0.003708869 -0.001355981 -0.003089802 0.004318880 0.002032514 0.057312188 0.014334168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1162.97313904521 -1162.97317565850 -0.000036613292 -1162.97317475947 0.000000899029 -1162.97317582125 -0.000001061778 -1162.97317586332 -0.000000042065 -1162.97317589628 -0.000000032967 -1162.97317589877 -0.000000002486 -1162.97317589898 -0.000000000209 -1162.97317589890 0.000000000075 -1162.97317589895 -0.000000000043 -1162.97317590 10 1.157116814452e+03 -6.928967989437e+03 2.486799417702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 983040000 MDV= 982827075 LenX= 982827075 LenY= 982722950 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -18.867710 -14.273206 -14.134447 -14.114921 -14.105060 -14.081258 -10.108213 -10.097158 -10.090713 -10.074758 -10.074687 -10.050606 -10.038700 -10.031781 -10.024427 -10.020998 -10.019025 -10.017881 -10.015542 -10.013103 -10.005839 -10.002348 -9.996554 -9.995770 -9.995295 -9.993839 -9.991849 -1.077798 -1.054727 -1.011081 -0.975042 -0.903361 -0.886157 -0.864724 -0.840427 -0.820637 -0.818925 -0.813383 -0.807945 -0.777857 -0.775656 -0.766036 -0.742183 -0.724428 -0.710979 -0.681038 -0.652471 -0.646930 -0.636680 -0.615600 -0.613015 -0.609410 -0.598773 -0.582979 -0.574747 -0.558566 -0.552580 -0.548014 -0.545425 -0.526912 -0.522043 -0.510925 -0.510714 -0.508457 -0.499481 -0.496814 -0.495214 -0.493109 -0.492517 -0.483459 -0.481549 -0.475459 -0.471634 -0.468567 -0.465845 -0.460144 -0.455753 -0.450240 -0.447246 -0.442075 -0.428700 -0.424239 -0.419135 -0.400959 -0.399813 -0.390110 -0.378137 -0.366396 -0.362258 -0.356153 -0.352533 -0.327865 -0.325434 -0.317846 -0.316162 -0.263934 -0.256370 -0.215298 -0.174574 -0.133596 -0.123800 -0.123480 -0.098720 -0.083864 -0.076992 -0.073669 -0.073008 -0.069781 -0.066736 -0.064137 -0.015552 -0.014595 -0.014040 -0.007756 -0.000920 -0.000076 0.002036 0.006535 0.007598 0.014096 0.014808 0.016437 0.028867 0.032017 0.033993 0.037925 0.044464 0.045514 0.055501 0.059825 0.064600 0.071286 0.073039 0.074906 0.077983 0.083704 0.086474 0.088132 0.089848 0.095298 0.101316 0.103163 0.112814 0.115455 0.121398 0.130411 0.133375 0.134392 0.135896 0.137016 0.144831 0.147972 0.156233 0.162109 0.165599 0.166144 0.173776 0.179718 0.186151 0.189354 0.192433 0.199975 0.203245 0.205055 0.213001 0.218660 0.223554 0.225955 0.230514 0.232327 0.236555 0.243342 0.245168 0.246403 0.251542 0.257941 0.259899 0.261284 0.272268 0.273109 0.274709 0.276818 0.284282 0.286102 0.291264 0.299018 0.299722 0.304692 0.313922 0.318138 0.320958 0.322409 0.326030 0.334936 0.336720 0.338701 0.345401 0.347062 0.351410 0.355738 0.369516 0.376295 0.378093 0.387176 0.390570 0.403091 0.407497 0.415378 0.419743 0.431505 0.436585 0.450869 0.466228 0.482805 0.498050 0.509292 0.516326 0.522864 0.526204 0.531317 0.540467 0.543604 0.555632 0.557667 0.562779 0.567667 0.573882 0.575920 0.586833 0.590395 0.625871 0.640978 0.645075 0.668883 0.679457 0.697470 0.710642 0.722971 0.724618 0.755441 0.775341 0.777942 0.789030 0.797457 0.803651 0.821868 0.827580 0.836252 0.845621 0.857008 0.860966 0.875957 0.883423 0.896722 0.898173 0.901586 0.923359 0.931389 0.941337 0.954979 0.961596 0.970773 0.982584 0.987845 0.990696 0.993887 1.003560 1.004814 1.015723 1.021364 1.036772 1.043490 1.053629 1.064317 1.088725 1.100149 1.107828 1.126239 1.131619 1.139988 1.164989 1.182828 1.222409 1.234899 1.241900 1.269060 1.285108 1.325645 1.382587 1.400069 1.403502 1.436196 1.464395 1.511622 1.577564 22.201196 22.212461 22.365426 22.368084 22.407608 22.433473 22.440161 22.449575 22.462993 22.473760 22.480967 22.487925 22.490797 22.508236 22.537860 22.564993 22.606162 22.636130 22.644943 22.683939 22.690439 31.311942 31.412770 31.419180 31.458058 31.515401 41.441979 29.117060 22.050275 22.046730 22.045373 22.045508 22.047903 15.955523 15.955571 15.955849 15.955710 15.955785 15.956997 15.958411 15.954699 15.956874 15.953151 15.957157 15.954402 15.949613 15.954093 15.954182 15.953782 15.954255 15.953869 15.954115 15.954067 15.954302 1.980069 2.418549 2.059225 1.831832 2.205821 1.567234 1.580626 1.552543 1.635939 1.446126 1.421214 1.571026 1.634673 1.621396 1.655878 1.619230 1.600584 1.604610 1.660645 1.555129 1.569527 1.512542 1.454875 1.268590 1.176274 1.454237 1.356044 1.161608 1.372800 1.297679 1.020776 1.443295 1.425560 1.216614 1.265202 1.223413 1.378636 1.308410 1.147488 1.187500 1.146104 1.361297 1.430326 1.278919 1.440405 1.339610 1.690613 1.263503 1.188228 1.206605 1.502839 1.422287 1.372902 1.648787 1.180650 1.183812 1.530528 1.336379 1.516538 1.667562 1.761775 1.649920 1.428758 1.396017 1.149577 2.343708 1.146428 1.506556 1.624553 1.974546 1.782385 1.872091 1.393628 1.677979 1.387733 1.713052 1.796957 1.710963 1.855581 1.765136 1.697117 1.692932 1.675061 1.179668 1.138018 1.488349 1.276952 1.056363 1.222053 1.282472 1.105759 1.097617 1.367178 1.598265 1.212897 1.641044 1.363227 1.529386 1.367100 1.399348 1.428396 1.710412 1.383596 1.399889 1.534948 1.452112 1.377794 1.829992 1.734261 1.484701 1.476091 1.543639 1.458095 1.328702 1.488384 1.392809 1.217731 1.530905 1.266136 1.743494 1.526484 1.544009 1.561399 1.647539 1.387533 1.241369 1.793992 1.703368 1.723638 1.357278 1.924709 1.705156 1.196368 1.807042 2.000580 1.764694 1.532466 1.921998 1.525943 1.953714 0.931645 1.920807 1.339901 1.386310 1.402994 1.392133 1.377480 1.419965 1.755406 1.529884 1.539886 1.604772 1.619048 1.791536 1.639027 1.672254 1.687497 1.835138 1.763304 2.047761 2.090969 1.843664 1.740849 1.996040 1.706856 1.573824 1.725006 1.753887 1.498523 2.071840 1.947831 2.283486 2.058489 2.424844 2.132126 1.941177 2.260264 1.546287 2.300587 1.625131 1.601028 2.005014 1.622455 2.062012 2.055725 2.260520 2.461559 2.367949 2.428615 2.462597 2.133262 2.793676 3.014201 2.750705 2.210944 2.123056 2.205339 2.497966 2.060287 2.047642 2.167365 2.561753 2.183264 2.057912 2.152403 2.213136 2.455245 2.430405 2.333026 2.640458 2.586515 2.590749 2.972989 3.173653 2.512098 2.877013 3.094851 2.954485 3.052709 3.163220 2.890354 2.866631 2.813988 2.957247 2.833759 2.855638 2.901689 2.703447 2.996224 2.840847 2.740362 2.899945 3.019020 3.066499 2.770213 2.580940 2.718710 2.634762 2.758673 2.670584 2.771547 2.666476 2.609185 2.856717 2.786192 2.613679 2.735717 2.854941 2.883477 2.732321 2.577157 2.773542 2.629434 2.741030 2.771125 2.835479 3.156610 3.234582 2.931512 3.063370 2.890667 3.057545 3.168296 3.754566 4.113437 4.082214 4.179293 5.183222 57.412352 57.410958 57.417363 57.383841 57.413047 57.397543 57.397967 57.392097 57.399029 57.404575 57.404638 57.403997 57.409261 57.401565 57.390328 57.382865 57.396542 57.400154 57.401072 57.381328 57.382950 80.068487 80.077606 80.073733 80.071875 80.041230 105.843964 1.157116814452D+03 PT22038.900S 2017-09-24T08:24:31.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85917 0.97187 0.87021 1.31841 1.11299 0.96523 0.38230 0.22574 0.34368 1.15944 0.83084 0.83052 0.76126 0.99575 1.00322 1.00054 0.18603 0.17068 0.16146 1.15902 0.83124 0.80355 0.70631 0.93905 0.98300 1.19423 0.04668 0.10178 0.37851 1.15993 0.82996 0.90952 0.84854 1.01294 0.83425 1.01967 0.10911 0.21507 0.11979 1.15998 0.82992 0.91319 0.86744 1.05018 0.79058 1.00718 0.14623 0.20819 0.11511 1.16038 0.82964 0.95030 0.72906 0.92429 0.97003 0.84379 0.18489 0.17474 0.20965 1.17429 0.81398 0.73660 0.66940 0.79706 0.94703 0.91472 0.08619 0.13917 0.21059 1.17428 0.81419 0.74100 0.70560 0.89150 0.87640 0.91285 0.14331 0.13476 0.17504 1.17430 0.81418 0.74205 0.70183 0.90107 0.78856 0.98720 0.15555 0.08618 0.19944 1.17427 0.81420 0.73866 0.71574 0.97371 0.96382 0.74730 0.18661 0.19607 0.06116 1.17452 0.81369 0.78958 0.34654 0.94773 0.86130 0.69614 0.03527 0.05859 0.17837 1.17424 0.81382 0.75333 0.40325 0.89274 0.93167 0.83849 -0.11395 -0.22341 0.13908 1.17434 0.81395 0.75492 0.54873 0.93552 0.92019 0.78074 0.08142 0.15737 0.20800 1.17431 0.81396 0.75160 0.54794 0.94195 0.91115 0.79542 0.08373 0.12479 0.21677 1.17433 0.81400 0.75252 0.55960 0.93733 0.91204 0.78857 0.12132 0.13481 0.20248 1.17432 0.81399 0.75095 0.55499 0.92324 0.91670 0.79967 0.10760 0.16846 0.21356 1.17434 0.81374 0.77787 0.32661 0.87190 0.93285 0.80219 -0.06654 -0.15813 0.13198 1.17426 0.81425 0.73298 0.64447 0.90200 0.85682 0.90304 0.19432 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0.11960 0.07427 1.17444 0.81406 0.77175 0.32997 0.83741 0.78822 0.93101 -0.09193 0.14788 -0.14143 1.17424 0.81437 0.73426 0.72171 0.88953 0.94229 0.86170 0.18114 0.19995 0.13785 1.17431 0.81411 0.74696 0.54254 0.93069 0.81260 0.89682 0.05281 0.25257 0.10889 1.17432 0.81407 0.74878 0.53507 0.92139 0.80589 0.90575 0.02864 0.24494 0.12083 1.17424 0.81423 0.72848 0.64083 0.94233 0.90811 0.84292 0.18512 0.11478 0.05919 1.17435 0.81404 0.76806 0.35217 0.85470 0.82675 0.91446 0.00549 0.18912 -0.04563 1.17443 0.81396 0.75835 0.57396 0.93097 0.74396 0.92127 0.06768 0.20794 0.15286 1.17440 0.81398 0.75560 0.57131 0.93723 0.74863 0.91893 0.05075 0.20196 0.13586 1.17464 0.81385 0.78606 0.32314 0.81066 0.80257 0.89732 0.19859 0.20272 0.13504 0.50710 0.21648 0.50701 0.21596 0.49878 0.17487 0.50824 0.24278 0.50840 0.23919 0.50763 0.22826 0.50765 0.22844 0.50700 0.22667 0.50840 0.23946 0.49888 0.17482 0.50821 0.24261 0.50937 0.21152 0.52000 0.25323 0.50730 0.20287 0.51012 0.22716 0.51350 0.22686 0.51273 0.22361 0.51170 0.24386 0.50922 0.23956 0.50855 0.23378 0.51595 0.22784 0.51599 0.24288 0.50402 0.21965 0.50381 0.23089 0.51074 0.23002 0.50850 0.20976 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 N N N N 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 -0.261761 -0.130178 -0.126210 -0.129544 -0.091481 0.010678 -0.438902 -0.561534 -0.542450 -0.561498 0.113505 0.313221 -0.327262 -0.320643 -0.302920 -0.373594 0.176896 -0.451747 0.438623 -0.657044 -0.332288 -0.299677 -0.410234 0.146492 -0.345382 -0.308644 -0.144577 0.276416 0.277029 0.326354 0.248977 0.252411 0.264104 0.263902 0.266338 0.252141 0.326297 0.249180 0.279107 0.226767 0.289831 0.262723 0.259637 0.263656 0.244434 0.251220 0.257677 0.256202 0.241130 0.276337 0.265305 0.259243 0.281739 1.00000 -8.01315158e+00 -1.20090208e-01 4.95720304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -20.3674 -0.3052 1.2600 20.4086 147.3575 -153.2328 -165.4402 -21.8444 52.1037 -1.8638 204.4626 -96.1276 -108.3350 -21.8444 52.1037 -1.8638 -1778.6552 114.2425 75.9929 -16.9877 8.4823 205.6412 -145.1631 29.0532 -13.1176 -9.7353 -11319.5574 -534.8788 -2698.9293 -748.6849 4758.3156 363.2815 110.9798 2282.3923 88.5355 -4894.5834 -6772.5840 -454.2298 121.7756 413.6477 25.7808 0 -1162.9731759 4.245E-9 9.359E-6 152.0129566,-71.4685286,-80.544428,-16.240772,38.7378612,-1.3856569 C01 [X(C21H26N5O1)] -7.6856404 0.3357784 0.3551362 @ 0.000004015 -0.000005915 0.000017013 -0.000014400 -0.000016044 -0.000008297 -0.000020639 -0.000019509 -0.000000049 -0.000034938 0.000006635 -0.000025884 0.000012412 -0.000005877 0.000015706 -0.000010133 -0.000002687 0.000001261 0.000004559 0.000000900 -0.000008616 0.000021554 0.000025746 -0.000005539 0.000002260 0.000003263 0.000001371 -0.000014633 0.000008771 0.000007692 0.000023737 0.000001322 -0.000011747 -0.000016133 0.000005524 -0.000020520 -0.000000142 0.000005363 0.000008941 -0.000001747 -0.000002941 0.000006898 0.000012990 0.000002147 0.000009506 -0.000005077 0.000004766 -0.000006120 0.000001888 -0.000013756 -0.000003962 -0.000009016 0.000024786 -0.000006726 0.000010399 -0.000008081 -0.000002534 0.000008128 0.000006931 0.000012969 -0.000011255 0.000008503 0.000012374 0.000006522 -0.000001262 0.000002765 -0.000009464 -0.000003181 -0.000004026 0.000006225 0.000002749 0.000026115 0.000017598 -0.000007756 -0.000009012 0.000013682 0.000009956 -0.000014290 0.000017862 -0.000009287 0.000011294 0.000002695 0.000003280 -0.000000942 0.000004942 -0.000006075 0.000006751 -0.000008220 0.000005457 -0.000013720 -0.000015204 -0.000005852 0.000003089 -0.000008010 -0.000013440 -0.000002225 -0.000000424 -0.000000523 0.000001098 0.000005496 -0.000002588 0.000002436 0.000001823 -0.000003539 0.000002761 0.000001024 -0.000008302 0.000002433 0.000004988 -0.000009750 0.000000375 0.000008941 0.000000061 -0.000003865 -0.000002738 -0.000000992 -0.000000704 0.000004101 -0.000002272 -0.000003095 -0.000003212 0.000003719 0.000000531 0.000003248 -0.000000516 0.000000383 -0.000008519 0.000001335 -0.000004153 -0.000006032 -0.000006567 0.000002126 -0.000004796 -0.000008107 -0.000000388 -0.000003304 0.000009739 0.000003426 0.000005170 0.000006000 0.000001989 -0.000004599 0.000004330 -0.000001757 -0.000000225 0.000005138 -0.000000707 0.000007034 0.000002827 0.000003352 0.000003366 0.000004867 -0.000006596 -0.000001786 0.000003130 0.000003283 -0.000002015 -0.000002427 -0.000002460 338.25759999999974 AuxInfo=1/0/N:20,8,9,10,23,13,14,15,16,25,26,21,22,27,18,7,12,17,24,19,11,6,4,5,3,2,1/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.3,18.3,19.3,20.3,21.3,22.1,23.2,24.2,26.4,27.1/rA:53O1N4NN2N2N1CCCCC3C3C3C3C3C3C3CC3CC3C3CC3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2;s2;s2;s2;s1s7;s11;s12;s12;s13;s14;s4s15s16;s3;s3;s3;s19;s19;s18;s5;s21s24;s22s24;s6s23;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s20;s20;s20;s21;s22;s23;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000172709 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H26N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25759999999974 1 1 AuxInfo=1/0/N:20,8,9,10,23,13,14,15,16,25,26,21,22,27,18,7,12,17,24,19,11,6,4,5,3,2,1/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.3,18.3,19.3,20.3,21.3,22.1,23.2,24.2,26.4,27.1/rA:53O1N4NN2N2N1CCCCC3C3C3C3C3C3C3CC3CC3C3CC3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2;s2;s2;s2;s1s7;s11;s12;s12;s13;s14;s4s15s16;s3;s3;s3;s19;s19;s18;s5;s21s24;s22s24;s6s23;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s20;s20;s20;s21;s22;s23;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28491.inp" -scrdir="/scratch/" chk=000172709-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000172709 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 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000038 0.074945 0.023624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.390751e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2122.0785951352 322 752 322 97 97 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 C21H26N5O(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 0 0 0 0 338.25759999999974 AuxInfo=1/0/N:20,8,9,10,23,13,14,15,16,25,26,21,22,27,18,7,12,17,24,19,11,6,4,5,3,2,1/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.3,18.3,19.3,20.3,21.3,22.1,23.2,24.2,26.4,27.1/rA:53O1N4NN2N2N1CCCCC3C3C3C3C3C3C3CC3CC3C3CC3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s2;s2;s2;s2;s1s7;s11;s12;s12;s13;s14;s4s15s16;s3;s3;s3;s19;s19;s18;s5;s21s24;s22s24;s6s23;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s20;s20;s20;s21;s22;s23;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6136724 0.0411638 0.0391274 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= 23005 NPrTT= 117048 LenC2= 15125 LenP2D= 46437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.89D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 286 286 286 286 286 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1162.57747097482 -1162.70230813459 -0.124837159767 -1162.70545080409 -0.003142669508 -1160.10509312585 2.600357678242 -1162.66555105163 -2.560457925781 -1162.62768714006 0.037863911571 -1162.96030120952 -0.332614069457 -1162.95310133760 0.007199871914 -1162.96155155861 -0.008450221009 -1162.97290673363 -0.011355175012 -1162.97300831006 -0.000101576438 -1162.97305104353 -0.000042733466 -1162.97305472932 -0.000003685795 -1162.97311920430 -0.000064474976 -1162.97312641685 -0.000007212548 -1162.97312007230 0.000006344543 -1162.97312708256 -0.000007010251 -1162.97312737404 -0.000000291489 -1162.97312738577 -0.000000011729 -1162.97312738601 -0.000000000237 -1162.97312738633 -0.000000000319 -1162.97312738640 -0.000000000069 -1162.97312738641 -0.000000000013 -1162.97312739 23 1.157117149088e+03 -6.928968651614e+03 2.486799780004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 939523240 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= 540000000 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= 2.18D-14 1.00D-09 XBig12= 1.10D+04 1.02D+02. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 2.78D+03 8.43D+00. 159 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 6.49D+00 2.67D-01. 159 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 2.23D-03 3.83D-03. 98 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 3.33D-07 5.30D-05. 12 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 2.76D-11 2.68D-07. 2 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 4.52D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 748 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 448.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 954.483 13.228 246.705 14.974 -15.211 143.415 2526.257 38.071 507.878 75.999 -53.932 234.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6767.300S 2017-09-24T08:53:30.000+02:00 -18.86770 -14.27321 -14.13443 -14.11493 -14.10507 -14.08126 -10.10820 -10.09716 -10.09071 -10.07475 -10.07468 -10.05060 -10.03869 -10.03179 -10.02443 -10.02100 -10.01902 -10.01788 -10.01554 -10.01310 -10.00584 -10.00235 -9.99655 -9.99577 -9.99529 -9.99383 -9.99184 -1.07779 -1.05472 -1.01108 -0.97504 -0.90336 -0.88616 -0.86472 -0.84042 -0.82064 -0.81893 -0.81338 -0.80794 -0.77786 -0.77565 -0.76603 -0.74218 -0.72443 -0.71098 -0.68104 -0.65247 -0.64693 -0.63668 -0.61560 -0.61301 -0.60941 -0.59877 -0.58298 -0.57474 -0.55856 -0.55257 -0.54801 -0.54542 -0.52691 -0.52204 -0.51092 -0.51071 -0.50846 -0.49948 -0.49681 -0.49521 -0.49311 -0.49251 -0.48346 -0.48155 -0.47546 -0.47163 -0.46856 -0.46584 -0.46015 -0.45575 -0.45024 -0.44724 -0.44207 -0.42870 -0.42424 -0.41913 -0.40096 -0.39981 -0.39011 -0.37814 -0.36640 -0.36226 -0.35616 -0.35253 -0.32786 -0.32542 -0.31785 -0.31616 -0.26393 -0.25637 -0.21530 -0.17457 -0.13359 -0.12379 -0.12348 -0.09872 -0.08387 -0.07700 -0.07367 -0.07301 -0.06978 -0.06674 -0.06414 -0.01554 -0.01459 -0.01401 -0.00775 -0.00091 -0.00007 0.00204 0.00655 0.00761 0.01411 0.01482 0.01644 0.02887 0.03203 0.03400 0.03792 0.04447 0.04552 0.05549 0.05982 0.06460 0.07128 0.07305 0.07490 0.07798 0.08371 0.08648 0.08814 0.08985 0.09529 0.10132 0.10316 0.11280 0.11544 0.12139 0.13041 0.13338 0.13441 0.13591 0.13702 0.14483 0.14797 0.15626 0.16211 0.16560 0.16616 0.17378 0.17972 0.18617 0.18935 0.19244 0.19998 0.20325 0.20505 0.21301 0.21868 0.22356 0.22596 0.23051 0.23234 0.23655 0.24333 0.24515 0.24640 0.25153 0.25794 0.25989 0.26128 0.27228 0.27310 0.27471 0.27682 0.28427 0.28613 0.29128 0.29903 0.29974 0.30469 0.31394 0.31812 0.32099 0.32242 0.32601 0.33496 0.33675 0.33871 0.34540 0.34708 0.35140 0.35574 0.36952 0.37630 0.37808 0.38717 0.39057 0.40309 0.40749 0.41537 0.41976 0.43152 0.43658 0.45085 0.46622 0.48282 0.49807 0.50931 0.51634 0.52289 0.52621 0.53131 0.54047 0.54363 0.55563 0.55769 0.56280 0.56769 0.57387 0.57592 0.58686 0.59041 0.62588 0.64100 0.64508 0.66890 0.67947 0.69748 0.71066 0.72297 0.72464 0.75545 0.77534 0.77793 0.78903 0.79747 0.80365 0.82187 0.82759 0.83625 0.84564 0.85702 0.86097 0.87596 0.88342 0.89673 0.89818 0.90160 0.92336 0.93139 0.94131 0.95502 0.96164 0.97078 0.98259 0.98785 0.99071 0.99389 1.00356 1.00481 1.01572 1.02137 1.03676 1.04350 1.05363 1.06431 1.08872 1.10016 1.10783 1.12624 1.13161 1.13998 1.16498 1.18282 1.22242 1.23489 1.24189 1.26906 1.28509 1.32564 1.38258 1.40007 1.40350 1.43618 1.46437 1.51162 1.57758 22.20120 22.21246 22.36543 22.36809 22.40761 22.43348 22.44016 22.44958 22.46300 22.47376 22.48097 22.48793 22.49080 22.50824 22.53787 22.56499 22.60617 22.63613 22.64495 22.68394 22.69045 31.31194 31.41277 31.41918 31.45807 31.51539 41.44199 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 N N N N 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 -0.261813 -0.130313 -0.126305 -0.129508 -0.091458 0.010702 -0.438947 -0.561311 -0.542426 -0.561442 0.113651 0.313203 -0.327217 -0.320592 -0.302822 -0.373700 0.176757 -0.451598 0.438830 -0.656962 -0.332437 -0.299576 -0.410269 0.146489 -0.345479 -0.308637 -0.144638 0.276431 0.277021 0.326281 0.248940 0.252369 0.264097 0.263897 0.266323 0.252122 0.326306 0.249164 0.279076 0.226739 0.289845 0.262750 0.259574 0.263630 0.244421 0.251200 0.257635 0.256210 0.241096 0.276353 0.265303 0.259270 0.281762 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 23 24 25 26 27 O N N N N N C C C C C C C C C C C C C C C C C C C C C -0.261813 -0.130313 -0.126305 -0.129508 -0.091458 0.010702 0.114504 0.266279 0.251891 0.266150 0.113651 0.313203 -0.048140 -0.093852 -0.012977 -0.110950 0.176757 0.071606 0.438830 0.096294 -0.076227 -0.058480 0.131388 0.146489 -0.086209 -0.026875 -0.144638 1.00000 7.69444011e+00 3.00746890e-01 -9.68404325e-02 9.54482551e+02 1.32277608e+01 2.46705002e+02 1.49742599e+01 -1.52113191e+01 1.43414721e+02 -8.5264 -3.0733 -1.7793 -0.0014 0.0010 0.0024 9.4242 15.1288 24.0501 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 9.3502 14.8449 24.0438 36.1471 40.4943 49.5571 58.0112 68.6707 88.5019 100.2319 119.5373 130.7078 134.8394 149.1317 174.3819 180.3783 196.6094 203.3521 217.1813 244.5732 257.5810 272.9962 288.6561 300.7908 308.0180 327.1550 344.4324 352.6026 367.3307 390.4821 397.6357 404.8838 417.8943 429.1597 436.9246 459.9471 480.3785 492.6719 494.5559 502.6557 534.3842 538.0762 572.3322 587.2290 620.0267 628.8425 651.9741 727.8923 739.6445 740.8762 755.5510 774.8178 787.5549 807.2418 822.8862 824.5256 840.7341 872.7585 889.8642 896.7029 898.4932 937.2158 937.2975 949.6498 966.6119 975.8381 979.5615 981.5272 987.7829 990.5413 1001.1494 1003.7746 1017.8533 1037.4148 1046.4360 1103.2428 1104.1542 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