Gaussian 09 GINC-KIMIK2102 CBGUSER 000151610 EM64L-G09RevD.01 2-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 364.2270999999997 0 1 AuxInfo=1/0/N:16,17,26,24,25,21,22,10,14,28,23,11,19,13,12,27,20,15,18,9,8,7,6,5,4,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,28.1/rA:56O1OO1O1O1NNNNCCCCCC3CCC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s6s10;s7;s13;s1s6s13;s11;s11;s2s3s12;s14;s4s7;s19;s19;s8s20;s21;s22;s24s25;s5s8;s9s27;s10;s10;s11;s12;s13;s6;s14;s14;s16;s16;s16;s17;s17;s17;s7;s21;s22;s23;s23;s2;s24;s25;s26;s8;s28;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14214.inp" -scrdir="/scratch/" chk=000151610.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151610 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R55 R56 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 15 18 48 18 20 27 12 15 34 13 20 43 23 27 52 28 55 56 11 12 29 30 16 17 31 18 32 14 15 33 19 35 36 37 38 39 40 41 42 21 22 23 24 44 25 45 46 47 26 49 26 50 51 28 53 54 1.2291 1.3544 0.9809 1.2264 1.2291 1.229 1.4399 1.391 1.0159 1.4413 1.3895 1.016 1.4559 1.3816 1.0158 1.456 1.0194 1.0195 1.5457 1.5361 1.0981 1.0991 1.5269 1.5334 1.0972 1.5206 1.0988 1.5331 1.5245 1.0976 1.5092 1.0985 1.0986 1.095 1.095 1.0952 1.0921 1.0962 1.095 1.395 1.395 1.5149 1.3949 1.0868 1.3948 1.0867 1.094 1.0935 1.3946 1.0861 1.3949 1.0862 1.0861 1.5149 1.0944 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 18 12 12 15 13 13 20 23 23 27 28 28 55 11 11 11 12 12 29 10 10 10 16 16 17 6 6 6 10 10 18 7 7 7 14 14 15 13 13 13 19 19 35 1 1 6 11 11 11 37 37 38 11 11 11 40 40 41 2 2 3 14 14 21 4 4 7 19 19 24 19 19 25 8 8 8 20 20 46 21 21 26 22 22 26 24 24 25 5 5 8 9 9 9 27 27 53 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 48 15 34 34 20 43 43 27 52 52 55 56 56 12 29 30 29 30 30 16 17 31 17 31 31 10 18 32 18 32 32 14 15 33 15 33 33 19 35 36 35 36 36 6 13 13 37 38 39 38 39 39 40 41 42 41 42 42 3 12 12 21 22 22 7 23 23 24 44 44 25 45 45 20 46 47 46 47 47 26 49 49 26 50 50 25 51 51 8 28 28 27 53 54 53 54 54 111.953 123.4822 117.5127 119.0033 123.4121 117.716 118.7838 122.9107 117.4042 119.653 109.2706 109.6252 105.9691 117.6893 109.0486 106.7908 109.4788 107.497 105.644 113.8461 109.2211 108.9433 109.4124 107.0544 108.205 112.266 113.1564 106.3277 112.94 107.3797 104.0182 112.1959 107.2069 107.8285 110.3421 110.434 108.7016 112.754 110.8523 110.018 109.6366 108.2626 104.9981 124.8075 122.9837 112.1671 111.0976 110.5164 111.1634 107.8048 108.1674 107.9599 111.612 110.4952 111.7472 106.0693 109.1522 107.5257 122.2783 114.5256 123.1433 119.9927 120.0105 119.9969 124.9176 123.0305 112.0387 119.999 120.6801 119.3207 119.9919 120.7248 119.2833 108.7551 109.3611 108.324 111.382 109.1461 109.8119 120.0005 119.9969 120.0027 120.0058 120.0001 119.9941 120.0059 119.9986 119.9954 125.4121 123.0395 111.5348 108.7467 109.1993 110.7216 110.6697 108.7227 108.7803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 48 48 15 15 15 34 34 34 12 12 34 34 20 20 20 43 43 43 13 13 43 43 27 27 27 52 52 52 23 23 52 52 55 55 55 56 56 56 12 12 12 29 29 29 30 30 30 11 11 11 29 29 29 30 30 30 10 10 10 17 17 17 31 31 31 10 10 10 16 16 16 31 31 31 6 6 10 10 32 32 7 7 7 15 15 15 33 33 33 7 7 14 14 33 33 13 13 35 35 36 36 14 14 22 22 14 14 21 21 4 4 4 7 7 7 19 19 44 44 19 19 45 45 21 21 49 49 22 22 50 50 5 5 5 8 8 8 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 27 18 18 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 20 20 20 20 23 23 23 23 23 23 27 27 27 27 28 28 28 28 28 28 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 28 3 12 10 18 32 10 18 32 1 13 1 13 14 15 33 14 15 33 4 23 4 23 20 46 47 20 46 47 5 28 5 28 27 53 54 27 53 54 16 17 31 16 17 31 16 17 31 6 18 32 6 18 32 6 18 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 3 2 3 2 3 19 35 36 19 35 36 19 35 36 1 6 1 6 1 6 21 22 21 22 21 22 24 44 24 44 25 45 25 45 8 46 47 8 46 47 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 51 9 53 54 9 53 54 1.1027 178.5354 86.7389 -143.9751 -30.4082 -92.7672 36.5188 150.0857 0.0035 -177.7006 179.5027 1.7985 151.9889 -86.7197 30.1649 -31.471 89.8204 -153.295 0.0131 -178.6925 -176.4922 4.8023 89.9999 -31.8317 -151.4892 -87.9295 150.2388 30.5813 0.0026 -178.6834 177.8874 -0.7986 -179.3422 59.8011 -59.9486 -63.6148 175.5285 55.7788 -177.3904 59.9976 -58.0023 57.1878 -65.4242 176.5758 -56.5261 -179.1381 62.8619 48.4983 -80.9001 165.0154 173.7079 44.3095 -69.7751 -71.9987 158.6029 44.5183 178.0293 58.4045 -61.4578 -59.4637 -179.0885 61.0492 57.5749 -62.0499 178.0878 -71.0838 171.1455 51.4611 163.6891 45.9184 -73.766 47.3783 -70.3924 169.9232 -4.1725 173.2352 124.7684 -57.8239 -119.1291 58.2786 -79.267 44.0805 159.7707 161.2597 -75.3929 40.2974 41.057 164.4045 -79.9053 -34.9848 142.768 87.4673 -94.7799 -151.2938 26.4589 -89.9755 89.991 146.0043 -34.0292 31.9826 -148.0509 179.9871 0.1442 0.0206 -179.8223 -179.9779 0.0337 -0.0114 -179.9998 31.1358 151.7289 -86.8561 -150.1302 -29.5371 91.8779 -0.0159 -179.9646 179.8291 -0.1195 -0.0025 179.9973 179.986 -0.0141 0.002 -179.9807 179.9506 -0.0321 0.0072 179.99 -179.9926 -0.0099 31.1398 151.0875 -89.4944 -150.1377 -30.1899 89.2282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 336 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 20358 LenP2D= 60333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.00D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00104 0.00231 0.00284 0.00297 0.00357 0.00399 0.00460 0.00514 0.00539 0.00615 0.00696 0.00755 0.00972 0.01397 0.01526 0.01545 0.01667 0.01973 0.02137 0.02156 0.02157 0.02158 0.02158 0.02158 0.02160 0.02161 0.02300 0.02433 0.02698 0.02908 0.03245 0.03373 0.03534 0.03698 0.03793 0.04032 0.04296 0.04544 0.04629 0.04831 0.04972 0.05235 0.05309 0.05370 0.05437 0.05462 0.05501 0.05520 0.05599 0.05642 0.05887 0.06529 0.06566 0.06709 0.07493 0.08906 0.09323 0.09494 0.09620 0.12509 0.12723 0.12932 0.13641 0.15261 0.15428 0.15772 0.15863 0.15971 0.15986 0.15996 0.16000 0.16000 0.16002 0.16010 0.16017 0.16023 0.16043 0.16069 0.16206 0.16334 0.17258 0.17447 0.18461 0.19294 0.19479 0.20989 0.21650 0.21997 0.22002 0.22110 0.22384 0.23056 0.23313 0.23725 0.23936 0.24583 0.24793 0.24933 0.25056 0.25195 0.25376 0.25533 0.26649 0.27235 0.28551 0.28884 0.29370 0.29411 0.29745 0.30332 0.30966 0.31536 0.31937 0.33027 0.33754 0.33838 0.33871 0.33915 0.33934 0.33999 0.34101 0.34153 0.34216 0.34250 0.34255 0.34264 0.34361 0.34422 0.34550 0.34584 0.34942 0.35191 0.35211 0.35263 0.35269 0.35358 0.37666 0.37871 0.38717 0.39877 0.42178 0.42468 0.44258 0.44425 0.44606 0.45012 0.45064 0.46172 0.46443 0.46487 0.46607 0.46767 0.48238 0.49175 0.51081 0.51952 0.58032 0.81867 0.89223 0.91544 0.92635 RFO step: Lambda=-4.06513907D-08. 1 2 3 0.00164750 0.00000130 0.00000000 0.00000084 0.00000007 0.00000007 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 R55 R56 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 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2.02829 2.10901 2.08746 2.08670 2.11064 2.08432 2.08799 1.89135 1.93008 1.93381 1.93229 1.92194 1.85470 2.09786 2.09206 2.09326 2.09510 2.09237 2.09569 2.08650 2.09794 2.09873 2.13031 2.13384 2.01883 1.90148 1.95102 1.98902 1.90004 1.85984 1.85859 0.00351 3.13630 1.37310 -2.67618 -0.65402 -1.67338 0.56052 2.58268 0.03467 -3.11123 3.08259 -0.06330 2.71674 -1.42861 0.61828 -0.28031 1.85753 -2.37876 0.10679 -3.03208 3.10106 -0.03782 3.09592 0.97504 -1.07684 -0.08352 -2.20440 2.02690 0.01336 -3.10675 -3.08753 0.07555 -2.68558 1.49703 -0.61143 -0.33562 -2.43620 1.73853 -3.04490 1.07943 -1.00616 1.09940 -1.05946 3.13815 -0.95071 -3.10957 1.08803 0.85213 -1.38895 2.89485 3.01419 0.77312 -1.22627 -1.26454 2.77757 0.77818 3.07990 0.97826 -1.11502 -1.01507 -3.11671 1.07319 1.04166 -1.05998 3.12993 -1.14454 3.05453 0.96943 2.99510 0.91099 -1.17412 0.93952 -1.14460 3.05348 0.00894 3.14148 2.26119 -0.88947 -2.02597 1.10656 -0.90951 1.25349 -3.04701 -3.05180 -0.88879 1.09390 1.14523 -2.97495 -0.99226 -1.85520 1.29064 0.28589 -2.85146 2.39848 -0.73887 -1.16999 1.95926 2.97770 -0.17623 0.92820 -2.22573 3.12369 -0.02532 -0.00583 3.12835 -3.12278 0.04202 0.00677 -3.11161 0.07301 2.19254 -2.04475 -3.07126 -0.95174 1.09417 -0.00053 3.13799 -3.13470 0.00381 -0.00136 -3.13715 3.11697 -0.01883 0.00604 3.14129 -3.13247 0.00278 -0.00510 -3.14035 3.13068 -0.00457 0.36717 2.49888 -1.78608 -2.79595 -0.66425 1.33398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.008370 0.001648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.199098e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 15 18 48 18 20 27 12 15 34 13 20 43 23 27 52 28 55 56 11 12 29 30 16 17 31 18 32 14 15 33 19 35 36 37 38 39 40 41 42 21 22 23 24 44 25 45 46 47 26 49 26 50 51 28 53 54 1.2712 1.4019 0.9954 1.2487 1.2802 1.2722 1.4675 1.3734 1.032 1.4832 1.3684 1.0236 1.4584 1.3745 1.0269 1.4611 1.0199 1.0259 1.5498 1.5652 1.1073 1.106 1.5483 1.5478 1.1105 1.5256 1.1097 1.5473 1.5609 1.1072 1.5222 1.105 1.1052 1.1057 1.1062 1.1071 1.1052 1.106 1.1065 1.4197 1.4186 1.5335 1.4117 1.0976 1.4149 1.098 1.1082 1.1091 1.4155 1.0958 1.4129 1.0957 1.0955 1.5394 1.1107 1.1183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A96 A97 18 12 12 15 13 13 20 23 23 27 28 28 55 11 11 11 12 12 29 10 10 10 16 16 17 6 6 6 10 10 18 7 7 7 14 14 15 13 13 13 19 19 35 1 1 6 11 11 11 37 37 38 11 11 11 40 40 41 2 2 3 14 14 21 4 4 7 19 19 24 19 19 25 8 8 8 20 20 46 21 21 26 22 22 26 24 24 25 5 5 8 9 9 9 27 27 53 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 48 15 34 34 20 43 43 27 52 52 55 56 56 12 29 30 29 30 30 16 17 31 17 31 31 10 18 32 18 32 32 14 15 33 15 33 33 19 35 36 35 36 36 6 13 13 37 38 39 38 39 39 40 41 42 41 42 42 3 12 12 21 22 22 7 23 23 24 44 44 25 45 45 20 46 47 46 47 47 26 49 49 26 50 50 25 51 51 8 28 28 27 53 54 53 54 54 109.2572 120.749 120.2949 118.7423 122.2756 117.6107 119.6013 121.3561 115.591 123.0162 116.0621 112.2624 114.7059 116.4954 110.0108 108.7149 107.4439 106.2893 107.4982 108.9934 113.4524 107.806 110.5866 107.8546 107.9598 113.6255 112.4257 107.0818 111.6224 105.553 105.8649 110.5647 110.7102 106.4909 110.2597 110.6187 108.1054 113.1295 108.4289 106.966 111.2683 110.9579 105.7254 123.6267 122.5267 113.8461 111.0568 111.4041 110.7476 107.9844 107.7219 107.7718 112.1634 110.3576 110.8945 107.1645 108.2158 107.8712 122.154 113.1905 124.6534 120.9526 120.5998 118.4441 122.5336 121.2516 116.2146 120.8366 119.6028 119.5592 120.9312 119.4245 119.631 108.3699 110.585 110.7995 110.7177 110.1143 106.2622 120.1988 119.8669 119.9341 120.0401 119.8843 120.0748 119.5475 120.2027 120.2488 122.0572 122.259 115.6717 108.9372 111.7783 113.9732 108.8771 106.5522 106.492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 48 48 15 15 15 34 34 34 12 12 34 34 20 20 20 43 43 43 13 13 43 43 27 27 27 52 52 52 23 23 52 52 55 55 55 56 56 56 12 12 12 29 29 29 30 30 30 11 11 11 29 29 29 30 30 30 10 10 10 17 17 17 31 31 31 10 10 10 16 16 16 31 31 31 6 6 10 10 32 32 7 7 7 15 15 15 33 33 33 7 7 14 14 33 33 13 13 35 35 36 36 14 14 22 22 14 14 21 21 4 4 4 7 7 7 19 19 44 44 19 19 45 45 21 21 49 49 22 22 50 50 5 5 5 8 8 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 18 18 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 20 20 20 20 23 23 23 23 23 23 27 27 27 27 28 28 28 28 28 28 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 3 12 10 18 32 10 18 32 1 13 1 13 14 15 33 14 15 33 4 23 4 23 20 46 47 20 46 47 5 28 5 28 27 53 54 27 53 54 16 17 31 16 17 31 16 17 31 6 18 32 6 18 32 6 18 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 3 2 3 2 3 19 35 36 19 35 36 19 35 36 1 6 1 6 1 6 21 22 21 22 21 22 24 44 24 44 25 45 25 45 8 46 47 8 46 47 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 51 9 53 54 9 53 0.1922 179.6862 78.7187 -153.284 -37.4223 -95.9009 32.0964 147.9581 1.9683 -178.2825 176.67 -3.5808 155.6592 -81.8451 35.4396 -16.0887 106.4069 -136.3084 6.1104 -173.7168 177.6994 -2.1278 177.374 55.8469 -61.7114 -4.7673 -126.2944 116.1473 0.7738 -177.9865 -176.923 4.3168 -154.0512 85.5893 -35.2224 -19.3866 -139.7461 99.4421 -174.3926 61.9189 -57.5771 63.059 -60.6294 179.8745 -54.4077 -178.0962 62.4078 48.8577 -79.5525 165.8929 172.7354 44.3252 -70.2294 -72.4191 159.1707 44.6161 176.5067 56.0909 -63.8471 -58.1202 -178.5361 61.526 59.7221 -60.6938 179.3683 -65.5613 175.0297 55.5566 171.6247 52.2157 -67.2574 53.8468 -65.5622 174.9647 0.5024 179.9816 129.5485 -50.9724 -116.0898 63.3894 -52.1496 71.7745 -174.6264 -174.9081 -50.984 62.6151 65.5665 -170.5094 -56.9103 -106.3605 73.8872 16.3127 -163.4396 137.3509 -42.4015 -67.0412 112.2564 170.6049 -10.0975 53.1837 -127.5187 178.9772 -1.451 -0.3353 179.2366 -178.9246 2.4039 0.3904 -178.2811 4.1957 125.6412 -117.1421 -175.9747 -54.5292 62.6875 -0.0305 179.7931 -179.6025 0.2211 -0.0795 -179.746 178.5893 -1.0773 0.3475 179.9831 -179.476 0.1596 -0.2927 -179.9282 179.3732 -0.2623 21.1385 143.2697 -102.2355 -160.104 -37.9728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 364.2270999999997 AuxInfo=1/0/N:16,17,26,24,25,21,22,10,14,28,23,11,19,13,12,27,20,15,18,9,8,7,6,5,4,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,28.1/rA:56O1OO1O1O1NNNNCCCCCC3CCC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s6s10;s7;s13;s1s6s13;s11;s11;s2s3s12;s14;s4s7;s19;s19;s8s20;s21;s22;s24s25;s5s8;s9s27;s10;s10;s11;s12;s13;s6;s14;s14;s16;s16;s16;s17;s17;s17;s7;s21;s22;s23;s23;s2;s24;s25;s26;s8;s28;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1421715 0.1274078 0.0761201 -14.02866 -14.02766 -14.02209 -13.96689 -10.04852 -10.00257 -9.99988 -9.99048 -9.95957 -9.95493 -9.94491 -9.92144 -9.92056 -9.91806 -9.91089 -9.91071 -9.90998 -9.90981 -9.90906 -9.89515 -9.89289 -9.87504 -9.87355 -1.05318 -0.97676 -0.96935 -0.96173 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0.02068 -0.31881 -0.12635 -0.03612 0.01048 -0.02340 0.04352 0.09466 0.00198 0.09913 0.00601 -0.00370 -0.01597 -0.02232 0.00564 0.00175 0.00088 0.00174 0.00046 -0.00704 -0.00131 -0.03135 -0.01403 0.00087 -0.00131 -0.00090 -0.00060 -0.00237 -0.00032 -0.00057 -0.06878 -0.03814 0.00897 0.00378 -0.00015 -0.00321 0.00460 0.00995 0.00453 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 4.2437 -1.3456 4.6250 6.4195 -152.0557 -161.3873 -175.0082 -0.7272 -14.9433 -0.2675 10.7614 1.4297 -12.1911 -0.7272 -14.9433 -0.2675 -12.4539 -146.3132 -8.5823 101.4331 62.4074 112.6315 34.1406 -14.8966 61.1046 49.1806 -8339.1775 -8606.4772 -1355.8362 -92.3397 -124.8955 -46.5254 57.6945 -5.2006 -68.9609 -2858.3200 -1766.9114 -1593.4423 -380.3995 -114.7716 -15.0714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2270999999997 AuxInfo=1/0/N:16,17,26,24,25,21,22,10,14,28,23,11,19,13,12,27,20,15,18,9,8,7,6,5,4,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,28.1/rA:56O1OO1O1O1NNNNCCCCCC3CCC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s6s10;s7;s13;s1s6s13;s11;s11;s2s3s12;s14;s4s7;s19;s19;s8s20;s21;s22;s24s25;s5s8;s9s27;s10;s10;s11;s12;s13;s6;s14;s14;s16;s16;s16;s17;s17;s17;s7;s21;s22;s23;s23;s2;s24;s25;s26;s8;s28;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1482473 0.1210467 0.0768666 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= 315 315 315 315 315 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 20471 LenP2D= 60610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.07D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 321 321 321 321 321 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1333.56499788318 -1333.30772840522 0.257269477955 -1334.02433241952 -0.716604014292 -1333.97792731278 0.046405106732 -1334.17656391354 -0.198636600758 -1334.27814706890 -0.101583155362 -1334.28054026869 -0.002393199783 -1334.28104259363 -0.000502324940 -1334.28107701015 -0.000034416519 -1334.28125542765 -0.000178417502 -1334.28125174054 0.000003687109 -1334.28125674070 -0.000005000164 -1334.28125670379 0.000000036919 -1334.28125676958 -0.000000065799 -1334.28125677890 -0.000000009312 -1334.28125677924 -0.000000000348 -1334.28125677918 0.000000000060 -1334.28125677924 -0.000000000052 -1334.28125678 18 1.329584773234e+03 -8.468100561189e+03 3.128533619903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622212298. IVT= 362054 IEndB= 362054 NGot= 2818572288 MDV= 1215496199 LenX= 1215496199 LenY= 1215382862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66960631e+00 -5.29407567e-01 1.81960284e+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 8 8 8 8 8 7 7 7 7 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 -0.026391525 0.000688311 -0.039856711 0.023785990 -0.022044978 0.014840845 -0.009964236 0.035509809 -0.009294338 -0.005047862 0.029367190 0.039833922 0.007825779 0.015136429 -0.044128366 0.007966668 -0.013030642 -0.001224379 -0.000326602 -0.016032044 0.011930290 0.003563499 -0.012524683 -0.006277514 -0.015776772 -0.000441434 -0.002754394 -0.022944395 -0.002461672 0.003977366 0.014184820 0.006619708 0.000843265 0.002018860 0.002280239 -0.002969458 -0.002663724 0.002718475 -0.001078158 0.011110150 0.000143651 -0.002804923 0.020355801 0.021112975 0.039891870 -0.004574183 -0.001105492 -0.008549624 0.001385001 -0.002914176 0.008958388 -0.016559493 -0.016359551 -0.006248062 -0.012416012 0.008319992 -0.013008359 0.023379914 -0.015993572 -0.046219455 0.003537040 0.006875873 0.005313427 -0.002249592 -0.008759127 -0.002307155 -0.013771823 0.000563868 0.006180922 0.006632041 0.005983502 0.007662326 -0.000428281 -0.011890202 -0.000577393 0.008484723 -0.007697912 0.007298049 -0.000719871 -0.014190940 0.045530529 -0.004839243 -0.001137944 -0.001994168 0.000254531 0.006704522 -0.001676651 -0.001497204 -0.004002734 -0.005465179 0.002538386 -0.007736806 -0.000631135 -0.004513208 0.000509004 -0.006535400 0.002017475 -0.000063628 0.005255137 0.002382789 -0.000922973 0.003710821 -0.005292289 -0.002121206 -0.004755789 -0.001347417 0.006314603 0.000643456 0.000843887 -0.001348824 0.005969823 -0.006262796 -0.003943171 -0.002832444 -0.003046116 0.007230048 -0.000503199 0.009162861 0.000589091 -0.002092159 -0.001011247 0.000284410 0.006877868 -0.000839596 0.006619416 -0.002602760 -0.002553938 -0.000029915 -0.004572790 -0.000699311 0.007121078 -0.001107144 -0.004138958 -0.001667141 -0.005217861 -0.001182321 -0.001655047 -0.005931552 0.005056850 -0.006658975 0.001078792 0.005298002 0.009946142 0.000331235 0.004431518 0.002859473 0.004135081 0.000310107 -0.006675721 -0.000501625 0.004399340 -0.003630955 0.003492169 -0.001735701 0.000909043 0.002621829 0.000777481 -0.004144959 0.004981651 0.006603902 0.010594433 0.011901099 -0.010491443 -0.006490772 0.004287532 0.004977741 0.002675912 -0.013829548 0.046219455 0.011818790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1334.32370645388 -1334.32375553056 -0.000049076675 -1334.32398683383 -0.000231303272 -1334.32398031431 0.000006519517 -1334.32398835733 -0.000008043013 -1334.32398841078 -0.000000053456 -1334.32398847731 -0.000000066522 -1334.32398848232 -0.000000005019 -1334.32398848304 -0.000000000715 -1334.32398848311 -0.000000000065 -1334.32398848312 -0.000000000011 -1334.32398848 11 1.327912977110e+03 -8.459281117641e+03 3.124652399762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622212298. IVT= 362054 IEndB= 362054 NGot= 2818572288 MDV= 1215496199 LenX= 1215496199 LenY= 1215382862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2.330111 2.522963 1.917566 2.506908 2.172988 2.187292 2.441181 2.566087 2.663806 2.138398 2.066141 2.584654 2.407360 2.236307 2.307660 2.215405 1.995302 2.255227 2.090876 2.638094 2.137793 2.056327 2.646285 2.777157 2.137354 2.197766 2.314621 1.991841 2.250037 2.191065 2.535681 2.421732 2.618996 2.316655 2.552996 2.316837 2.257351 2.385079 2.368254 2.545435 2.591601 2.784374 2.609117 2.742125 2.610617 2.902878 2.753116 2.804001 2.799493 2.778313 2.920063 2.881496 2.879639 2.892149 2.877612 2.961563 2.896903 2.944117 2.864100 2.884685 2.886384 2.964778 3.038397 2.995632 3.001382 2.954204 2.776947 2.985174 2.835796 2.754764 2.815038 2.798281 2.797309 2.694359 2.825473 2.698657 2.766957 2.800570 2.778410 2.602694 2.690379 2.650366 2.799165 2.769715 2.825000 2.799438 2.925414 2.826339 2.818400 2.794666 2.766289 3.046655 3.186599 3.171858 2.970177 3.180997 2.950839 3.093190 3.259655 3.433214 4.083489 4.848556 5.122479 5.146966 5.114282 5.176819 57.408145 57.408094 57.406757 57.408502 57.406437 57.412243 57.409266 57.406397 57.389235 57.396203 57.387469 57.400403 57.395616 57.398632 57.389916 57.394624 57.382552 57.376826 57.381421 80.073641 80.074191 80.072980 80.072298 105.851545 105.841872 105.842988 105.845960 105.843811 1.327912977110D+03 PT35729.500S Sat Sep 2 17:21:46 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13246 0.85921 0.97226 0.84065 1.05283 1.29847 1.05283 0.31000 0.43186 0.26051 1.13226 0.85947 0.94803 0.86512 1.05440 1.19304 1.23914 0.25214 0.40315 0.47300 1.13248 0.85918 0.97480 0.84258 1.25325 1.09149 1.05238 0.42921 0.21653 0.35637 1.13245 0.85924 0.97078 0.84004 1.17168 1.16461 1.07072 0.40743 0.35649 0.26733 1.13246 0.85924 0.97270 0.83934 1.29956 1.04627 1.05738 0.44292 0.35867 0.22507 1.15911 0.83113 0.82144 0.71420 1.10586 0.96766 1.05768 0.35837 0.10128 0.26716 1.15913 0.83111 0.82421 0.70957 1.06248 1.03321 1.02927 0.27280 0.25070 0.20017 1.15914 0.83117 0.82540 0.68334 0.95841 1.16186 1.00207 0.11768 0.43119 0.18004 1.15942 0.83098 0.84850 0.79163 0.91222 1.14504 1.00028 0.14722 0.45153 0.24157 1.17427 0.81415 0.72566 0.62786 0.85214 0.94329 0.87938 0.10715 0.22011 0.07636 1.17429 0.81419 0.72569 0.52472 0.86715 0.91215 0.84862 0.00797 0.11944 0.03644 1.17424 0.81407 0.73408 0.58701 0.88659 0.79132 0.96725 0.05588 -0.01360 0.16588 1.17425 0.81399 0.73103 0.60448 0.86057 0.82426 0.95528 0.03214 0.04219 0.17963 1.17420 0.81405 0.72034 0.71083 0.86908 0.93153 0.90236 0.12670 0.26547 0.16320 1.17449 0.81394 0.79000 0.21380 0.80433 0.88171 0.82118 0.10583 0.07985 0.08431 1.17423 0.81429 0.72646 0.69282 0.88126 0.92478 0.91670 0.14858 0.22596 0.21999 1.17422 0.81427 0.72508 0.69327 0.90676 0.90496 0.91435 0.19030 0.19917 0.21181 1.17458 0.81382 0.80985 0.21755 0.81100 0.91477 0.73430 0.10894 0.12079 0.16860 1.17436 0.81391 0.75871 0.34942 0.84660 0.92210 0.83469 -0.01519 -0.22868 0.00280 1.17450 0.81409 0.79458 0.18613 0.81460 0.86634 0.82501 0.09716 0.06602 0.06952 1.17435 0.81401 0.75201 0.53472 0.85334 0.94096 0.84312 0.13158 0.22843 0.15509 1.17435 0.81401 0.75366 0.52351 0.85853 0.92594 0.85138 0.21422 0.06542 0.22271 1.17421 0.81419 0.73063 0.68023 0.80195 0.92582 0.95968 0.08357 0.16367 0.22673 1.17438 0.81411 0.75667 0.50477 0.85537 0.92714 0.84183 0.17473 -0.01152 0.19269 1.17438 0.81410 0.75636 0.50856 0.84478 0.94687 0.83305 0.09020 0.16032 0.11052 1.17438 0.81414 0.75552 0.51921 0.85758 0.92632 0.84241 0.16496 0.02098 0.16731 1.17450 0.81416 0.79732 0.16850 0.89567 0.75153 0.85859 0.07975 0.12134 0.06314 1.17423 0.81423 0.73367 0.64309 0.84294 0.95146 0.88630 0.10243 0.24955 0.14457 0.51349 0.24829 0.51538 0.24429 0.52000 0.23614 0.50759 0.20182 0.51505 0.20365 0.49545 0.18073 0.51479 0.24429 0.51463 0.24137 0.51476 0.26766 0.51524 0.26234 0.51457 0.27692 0.52095 0.26428 0.51518 0.26380 0.51470 0.25913 0.49762 0.19235 0.52086 0.23990 0.52166 0.24924 0.51134 0.22913 0.51469 0.23223 0.47413 0.13542 0.52056 0.24733 0.52063 0.24708 0.52015 0.24425 0.49791 0.18964 0.52044 0.26012 0.51835 0.25435 0.51236 0.22572 0.50443 0.21289 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 54 55 56 O O O O O N N N N 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 -0.211077 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0.32753 0.33098 0.33467 0.33900 0.34139 0.34793 0.34917 0.35375 0.35748 0.36289 0.36456 0.37235 0.37494 0.38021 0.38457 0.38949 0.39193 0.39917 0.40271 0.40844 0.41241 0.41904 0.42797 0.43737 0.44016 0.44692 0.45239 0.45941 0.46331 0.47143 0.47542 0.47904 0.48315 0.49252 0.49714 0.50079 0.50532 0.51124 0.51406 0.52172 0.52672 0.53290 0.53734 0.54937 0.56947 0.58448 0.58874 0.60021 0.60161 0.60427 0.61447 0.62062 0.62751 0.63635 0.64361 0.64918 0.65865 0.67123 0.69132 0.70516 0.70685 0.73347 0.73902 0.74824 0.76297 0.76488 0.77555 0.78487 0.79130 0.79940 0.81463 0.82635 0.83394 0.84443 0.86070 0.86372 0.87759 0.88523 0.88977 0.89677 0.90216 0.91465 0.92136 0.92830 0.93779 0.95162 0.96057 0.96293 0.97178 0.98706 0.99660 1.00524 1.01120 1.01552 1.03664 1.05130 1.05314 1.05999 1.06841 1.07337 1.07665 1.08469 1.09659 1.10481 1.11807 1.13879 1.14082 1.14187 1.15685 1.15884 1.17837 1.19099 1.20241 1.23114 1.25124 1.26269 1.27216 1.31470 1.31919 1.34141 1.34257 1.37969 1.39239 1.42968 1.47208 1.48755 1.50782 1.56539 1.66337 1.66551 1.69902 1.71751 1.73919 22.31584 22.38857 22.40273 22.40985 22.46162 22.50972 22.52764 22.54109 22.58302 22.59047 22.59639 22.60231 22.63659 22.64226 22.65327 22.66437 22.67067 22.68401 22.76316 31.46857 31.48410 31.48657 31.53520 41.45954 41.53588 41.54008 41.54566 41.55846 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13251 0.85920 0.97159 0.86181 1.10045 1.23742 1.04093 0.39086 0.40906 0.25825 1.13236 0.85937 0.95337 0.88913 1.25732 1.19793 0.99075 0.50445 0.42981 0.21220 1.13254 0.85913 0.97745 0.85471 1.02498 1.04821 1.30203 0.35675 0.21751 0.44773 1.13249 0.85924 0.96417 0.88170 1.22178 1.09215 1.07215 0.45483 0.33966 0.31300 1.13252 0.85922 0.97093 0.86547 1.23316 1.04357 1.10119 0.44123 0.30552 0.34226 1.15915 0.83107 0.82328 0.73955 1.09795 0.97761 1.04121 0.36391 0.14702 0.21012 1.15916 0.83105 0.82460 0.72548 1.01497 1.05821 1.03675 0.18845 0.30804 0.22019 1.15913 0.83118 0.82517 0.69409 1.01021 1.08061 1.03272 0.16880 0.29968 0.26228 1.15922 0.83134 0.82526 0.74988 1.00234 0.98483 1.11384 0.26121 0.26633 0.40298 1.17432 0.81416 0.72515 0.64271 0.84429 0.92118 0.88769 0.04205 0.18250 0.17496 1.17435 0.81418 0.72538 0.54065 0.85519 0.89619 0.85349 0.02450 0.13170 -0.00198 1.17431 0.81407 0.73175 0.60883 0.93431 0.78895 0.89241 0.11575 0.01862 0.07791 1.17435 0.81398 0.72749 0.64758 0.80125 0.83547 0.95903 0.02401 0.04931 0.17944 1.17422 0.81413 0.71789 0.71833 0.89021 0.88080 0.92154 0.21286 0.09519 0.22543 1.17454 0.81406 0.78611 0.25692 0.77383 0.87890 0.82925 0.14404 0.08245 0.04065 1.17427 0.81431 0.72449 0.70338 0.89140 0.91778 0.89037 0.18487 0.23121 0.18122 1.17425 0.81432 0.72359 0.70397 0.90823 0.91758 0.88084 0.21489 0.22243 0.15731 1.17469 0.81381 0.80916 0.25917 0.71974 0.85643 0.84242 0.17352 0.11176 0.10848 1.17441 0.81397 0.75348 0.40487 0.78306 0.89736 0.89654 0.14706 -0.15296 -0.21857 1.17453 0.81410 0.78963 0.25428 0.85077 0.82750 0.80434 0.07823 0.08288 0.07908 1.17438 0.81404 0.75119 0.55579 0.78657 0.92745 0.90004 0.21922 0.11798 0.13667 1.17440 0.81404 0.75072 0.56018 0.78705 0.91535 0.90815 0.27162 0.06143 0.20910 1.17422 0.81425 0.72837 0.67387 0.85289 0.93469 0.88346 0.11026 0.15907 0.13242 1.17442 0.81413 0.75594 0.52846 0.77596 0.91297 0.91277 0.23060 -0.01836 0.14613 1.17442 0.81414 0.75587 0.52423 0.77247 0.92468 0.90418 0.20548 0.08029 0.06961 1.17442 0.81417 0.75544 0.53714 0.77682 0.93604 0.88908 0.21265 0.12879 0.01520 1.17457 0.81421 0.79491 0.22813 0.83594 0.79362 0.84559 0.09319 0.09724 0.08593 1.17429 0.81428 0.73033 0.64384 0.87783 0.86723 0.90127 0.15485 0.11696 0.16774 0.50929 0.25214 0.51222 0.25247 0.51713 0.27761 0.50258 0.20717 0.51076 0.20327 0.46942 0.13970 0.50858 0.23018 0.50874 0.24607 0.51100 0.27394 0.51114 0.27361 0.50975 0.27887 0.51385 0.25856 0.51088 0.27830 0.50928 0.27115 0.49012 0.17633 0.51597 0.25197 0.51592 0.24434 0.50542 0.23244 0.50467 0.22423 0.47051 0.14184 0.51567 0.25435 0.51565 0.25317 0.51528 0.25080 0.47888 0.17229 0.51303 0.26802 0.50884 0.27835 0.50334 0.22505 0.48764 0.19713 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 54 55 56 O O O O O N N N N 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 -0.262088 -0.426702 -0.221031 -0.331164 -0.295070 -0.390877 -0.366891 -0.363864 -0.597230 -0.408994 -0.013640 -0.156899 -0.211898 -0.650588 0.219257 -0.713300 -0.717399 0.130810 0.500792 0.244639 -0.383325 -0.452039 -0.463500 -0.233022 -0.225375 -0.239753 0.236669 -0.448630 0.238570 0.235312 0.205265 0.290252 0.285965 0.390877 0.261239 0.245187 0.215057 0.215256 0.211384 0.227588 0.210826 0.219573 0.333548 0.232066 0.239739 0.262143 0.271102 0.387653 0.229976 0.231183 0.233920 0.348828 0.218952 0.212814 0.271606 0.315231 0.00000 4.90579257e-01 -2.68520643e-01 3.86432644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2469 -0.6825 0.9822 1.7278 -164.6385 -188.6496 -164.0944 -18.9343 5.8029 14.9509 7.8223 -16.1888 8.3664 -18.9343 5.8029 14.9509 -79.9693 -155.5518 -121.3037 95.1145 4.7947 19.2959 -3.9185 14.6249 -65.7124 -5.7202 -7303.1421 -9714.8718 -2223.4541 775.9643 804.5497 319.5157 406.6037 1009.0843 560.1482 -2835.7826 -1592.2790 -1788.6243 36.1158 502.3067 95.3043 0 -1334.3239885 5.465E-9 1.256E-5 5.8157133,-12.0359566,6.2202433,-14.0771666,4.3143347,11.1155935 C01 [X(C19H28N4O5)] 0.4905793 -0.2685206 0.3864326 @ -0.000016296 -0.000013274 0.000031408 0.000005726 -0.000004158 0.000004277 0.000002870 -0.000000949 0.000001682 -0.000003191 0.000013587 -0.000013001 -0.000005463 -0.000014857 -0.000006719 0.000031844 0.000004214 0.000036405 -0.000006063 0.000027525 -0.000040379 0.000012950 0.000015853 -0.000024434 -0.000009917 -0.000022343 0.000041053 0.000013062 0.000018451 -0.000002205 -0.000017493 -0.000005906 0.000006326 -0.000000387 0.000000207 0.000007406 0.000034423 -0.000041890 0.000035417 -0.000004292 -0.000005833 -0.000005873 -0.000013404 0.000011617 -0.000061969 -0.000008064 -0.000001497 0.000000820 0.000008216 -0.000009574 0.000007019 -0.000005096 -0.000002344 -0.000002593 0.000002166 0.000010539 -0.000006775 -0.000003563 -0.000009194 0.000035318 -0.000001110 -0.000006572 0.000004463 0.000003331 -0.000006391 -0.000006538 0.000002189 -0.000005801 0.000005917 -0.000001512 0.000000325 -0.000002376 0.000001242 0.000002850 0.000000895 -0.000000123 -0.000000202 -0.000000031 0.000004157 0.000026055 0.000015081 0.000018439 0.000021727 -0.000026326 0.000001096 -0.000000519 0.000000097 -0.000001431 -0.000000022 0.000003395 -0.000008331 -0.000002275 -0.000004723 -0.000002718 -0.000004872 0.000005621 -0.000011724 0.000004520 -0.000004557 -0.000011463 0.000004538 -0.000012809 -0.000005161 0.000006909 0.000005439 0.000007241 -0.000002378 0.000002906 0.000005623 -0.000000132 0.000002582 0.000007144 0.000004482 0.000000350 0.000000378 0.000000329 -0.000000594 0.000005964 -0.000001962 -0.000005818 0.000001226 0.000004650 -0.000001996 -0.000003157 0.000003045 -0.000002199 -0.000000468 -0.000003769 0.000002031 -0.000001646 -0.000002157 0.000001634 -0.000000552 0.000003226 0.000002979 -0.000001480 0.000006661 0.000000282 -0.000002564 0.000001039 -0.000002162 -0.000002709 -0.000000818 -0.000002758 -0.000001440 -0.000000234 -0.000000816 -0.000000749 -0.000000019 -0.000000936 -0.000001314 0.000000056 -0.000002100 -0.000005591 -0.000015305 0.000007572 0.000001523 -0.000004117 -0.000005771 -0.000000936 -0.000003332 0.000009066 -0.000012693 0.000005014 -0.000017393 0.000001290 -0.000004722 -0.000013594 364.2270999999997 AuxInfo=1/0/N:16,17,26,24,25,21,22,10,14,28,23,11,19,13,12,27,20,15,18,9,8,7,6,5,4,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,28.1/rA:56O1OO1O1O1NNNNCCCCCC3CCC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s6s10;s7;s13;s1s6s13;s11;s11;s2s3s12;s14;s4s7;s19;s19;s8s20;s21;s22;s24s25;s5s8;s9s27;s10;s10;s11;s12;s13;s6;s14;s14;s16;s16;s16;s17;s17;s17;s7;s21;s22;s23;s23;s2;s24;s25;s26;s8;s28;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000151610 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C19H28N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.2270999999997 0 1 AuxInfo=1/0/N:16,17,26,24,25,21,22,10,14,28,23,11,19,13,12,27,20,15,18,9,8,7,6,5,4,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,28.1/rA:56O1OO1O1O1NNNNCCCCCC3CCC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s6s10;s7;s13;s1s6s13;s11;s11;s2s3s12;s14;s4s7;s19;s19;s8s20;s21;s22;s24s25;s5s8;s9s27;s10;s10;s11;s12;s13;s6;s14;s14;s16;s16;s16;s17;s17;s17;s7;s21;s22;s23;s23;s2;s24;s25;s26;s8;s28;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21089.inp" -scrdir="/scratch/" chk=000151610-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151610 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000053 0.083463 0.023134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.169207e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2672.3917160526 336 784 336 105 105 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 56 56 56 1.00e+00 60 F C19H28N4O5 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 0 0 0 364.2270999999997 AuxInfo=1/0/N:16,17,26,24,25,21,22,10,14,28,23,11,19,13,12,27,20,15,18,9,8,7,6,5,4,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,28.1/rA:56O1OO1O1O1NNNNCCCCCC3CCC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s6s10;s7;s13;s1s6s13;s11;s11;s2s3s12;s14;s4s7;s19;s19;s8s20;s21;s22;s24s25;s5s8;s9s27;s10;s10;s11;s12;s13;s6;s14;s14;s16;s16;s16;s17;s17;s17;s7;s21;s22;s23;s23;s2;s24;s25;s26;s8;s28;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1482473 0.1210467 0.0768666 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= 25200 NPrTT= 127932 LenC2= 20471 LenP2D= 60610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.07D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 320 320 320 321 321 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1333.63972165001 -1333.30794310144 0.331778548572 -1334.03718185194 -0.729238750500 -1333.99065570668 0.046526145264 -1334.23460199922 -0.243946292539 -1334.31906589208 -0.084463892865 -1334.32332742144 -0.004261529360 -1334.32390968665 -0.000582265207 -1334.32394901662 -0.000039329972 -1334.32395565651 -0.000006639890 -1334.32394950472 0.000006151786 -1334.32394929523 0.000000209499 -1334.32395003398 -0.000000738752 -1334.32395012951 -0.000000095535 -1334.32395020126 -0.000000071750 -1334.32395020469 -0.000000003425 -1334.32395020494 -0.000000000250 -1334.32395020499 -0.000000000050 -1334.32395020503 -0.000000000043 -1334.32395021 19 1.327912939766e+03 -8.459280955961e+03 3.124652349937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1622214202. IVT= 363958 IEndB= 363958 NGot= 2818572288 MDV= 1215494295 LenX= 1215494295 LenY= 1215380958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 2818571388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1621866682. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 3.46D+02 7.35D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.54D+02 3.10D+00. 168 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 2.99D-01 6.31D-02. 168 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 1.50D-04 7.52D-04. 107 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 2.20D-08 1.33D-05. 9 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 2.10D-12 8.34D-08. 2 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 8.19D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 790 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.516 12.786 236.240 13.569 -2.075 217.508 441.538 51.158 370.617 49.273 -17.832 444.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7718.400S Sat Sep 2 17:32:37 2017 -18.82576 -18.77845 -18.77097 -18.74428 -18.73760 -14.06068 -14.03267 -14.03094 -13.96158 -10.05128 -10.03461 -10.00910 -10.00321 -9.97283 -9.96712 -9.96390 -9.93321 -9.93124 -9.92051 -9.92024 -9.91984 -9.91967 -9.91847 -9.91814 -9.90744 -9.90246 -9.88393 -9.88305 -1.03121 -0.98336 -0.95663 -0.95071 -0.95052 -0.87944 -0.85693 -0.85270 -0.79266 -0.79230 -0.74699 -0.73586 -0.70515 -0.69577 -0.68765 -0.67308 -0.62377 -0.62201 -0.61326 -0.60584 -0.57225 -0.56207 -0.55709 -0.54554 -0.54142 -0.53665 -0.50879 -0.49936 -0.48615 -0.47524 -0.46419 -0.45753 -0.44621 -0.44214 -0.44008 -0.43581 -0.42522 -0.42030 -0.41594 -0.41381 -0.40897 -0.39407 -0.38745 -0.38635 -0.38515 -0.37928 -0.37471 -0.37271 -0.37156 -0.36917 -0.36231 -0.35671 -0.35291 -0.35018 -0.33812 -0.33497 -0.33278 -0.32966 -0.32888 -0.32212 -0.31663 -0.31204 -0.30912 -0.29176 -0.28934 -0.28586 -0.28094 -0.26132 -0.25003 -0.24740 -0.24031 -0.23441 -0.22583 -0.22410 -0.21074 -0.21016 -0.16573 -0.06359 -0.05897 -0.05407 -0.05054 -0.03939 -0.02422 0.02164 0.03430 0.05068 0.07094 0.07233 0.07768 0.08077 0.08619 0.09204 0.09655 0.09794 0.10566 0.11108 0.11189 0.11844 0.12006 0.12265 0.12441 0.12895 0.13144 0.13525 0.14189 0.14777 0.15024 0.15164 0.15338 0.15541 0.15997 0.16151 0.16580 0.17121 0.17442 0.17786 0.17961 0.18448 0.18495 0.18878 0.19021 0.19951 0.20647 0.21050 0.21489 0.21588 0.22431 0.22893 0.23405 0.23945 0.24472 0.25286 0.25469 0.25892 0.25999 0.26954 0.27094 0.27437 0.27836 0.28674 0.29093 0.29496 0.30158 0.30391 0.31114 0.31656 0.32173 0.32752 0.33098 0.33468 0.33900 0.34138 0.34792 0.34917 0.35374 0.35749 0.36289 0.36454 0.37234 0.37492 0.38020 0.38459 0.38952 0.39197 0.39919 0.40270 0.40843 0.41242 0.41904 0.42795 0.43736 0.44016 0.44690 0.45237 0.45941 0.46332 0.47144 0.47540 0.47902 0.48315 0.49253 0.49712 0.50076 0.50531 0.51122 0.51407 0.52179 0.52669 0.53289 0.53734 0.54938 0.56945 0.58449 0.58873 0.60020 0.60159 0.60427 0.61446 0.62060 0.62750 0.63635 0.64368 0.64919 0.65865 0.67123 0.69135 0.70516 0.70683 0.73346 0.73902 0.74822 0.76296 0.76488 0.77553 0.78487 0.79129 0.79939 0.81462 0.82636 0.83392 0.84443 0.86071 0.86371 0.87759 0.88523 0.88976 0.89677 0.90216 0.91467 0.92135 0.92829 0.93779 0.95163 0.96059 0.96292 0.97178 0.98707 0.99660 1.00526 1.01120 1.01552 1.03666 1.05130 1.05313 1.05999 1.06841 1.07337 1.07663 1.08470 1.09659 1.10481 1.11807 1.13879 1.14084 1.14187 1.15685 1.15884 1.17836 1.19100 1.20241 1.23115 1.25126 1.26269 1.27216 1.31471 1.31917 1.34143 1.34254 1.37968 1.39239 1.42969 1.47209 1.48755 1.50780 1.56536 1.66340 1.66553 1.69902 1.71750 1.73920 22.31584 22.38858 22.40273 22.40985 22.46161 22.50972 22.52764 22.54110 22.58302 22.59047 22.59640 22.60230 22.63659 22.64225 22.65327 22.66438 22.67067 22.68401 22.76316 31.46857 31.48409 31.48656 31.53519 41.45953 41.53588 41.54009 41.54566 41.55846 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 54 55 56 O O O O O N N N N 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 -0.262024 -0.426686 -0.221083 -0.331202 -0.295098 -0.390684 -0.366911 -0.363959 -0.597232 -0.409009 -0.013730 -0.157314 -0.211791 -0.650590 0.219013 -0.713186 -0.717410 0.131021 0.500816 0.244703 -0.383286 -0.452058 -0.463425 -0.233118 -0.225363 -0.239743 0.236708 -0.448595 0.238621 0.235354 0.205295 0.290354 0.285938 0.390853 0.261234 0.245185 0.215042 0.215235 0.211363 0.227607 0.210829 0.219561 0.333568 0.232059 0.239771 0.262108 0.271089 0.387645 0.230004 0.231183 0.233905 0.348836 0.218951 0.212814 0.271602 0.315229 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 25 26 27 28 O O O O O N N N N C C C C C C C C C C C C C C C C C C C -0.262024 -0.039041 -0.221083 -0.331202 -0.295098 0.000169 -0.033343 -0.015123 -0.010402 0.064967 0.191565 0.133041 0.074147 -0.144171 0.219013 -0.071545 -0.059413 0.131021 0.500816 0.244703 -0.151227 -0.212287 0.069772 -0.003114 0.005820 -0.005837 0.236708 -0.016830 0.00000 4.58900441e-01 -1.10377223e-01 -4.89184432e-01 2.75516353e+02 1.27863873e+01 2.36239776e+02 1.35689457e+01 -2.07468088e+00 2.17507702e+02 -2.1417 -0.0002 -0.0001 0.0003 2.0748 5.5381 12.2249 16.4071 19.0765 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0704 16.0969 18.8695 23.6398 31.3760 39.0959 42.8207 49.4290 54.5585 61.8753 66.9936 74.2028 80.0235 90.8547 102.9645 126.5567 140.0109 163.5345 175.0718 189.2697 194.8169 215.3041 229.3435 237.5644 251.0446 256.4095 259.1165 285.3368 295.1995 306.8722 332.2196 336.8451 365.0510 388.8321 403.3250 416.1779 425.5791 484.5853 498.2584 503.3696 531.2491 542.3481 554.3681 556.9179 572.8792 575.1033 604.7886 617.3667 639.8725 644.7887 668.3815 674.9843 706.2898 706.4006 721.9351 742.1357 752.2905 755.1890 778.5035 816.5779 840.9952 855.6293 862.3902 890.5802 905.2606 921.3467 925.6359 931.9328 946.2928 955.8056 962.0125 977.6039 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