Gaussian 09 GINC-KIMIK2064 CBGUSER 000250364 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2329999999998 0 1 AuxInfo=1/0/N:12,26,25,23,22,20,8,10,13,9,21,16,24,17,14,11,18,6,7,19,15,5,2,4,3,1/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.1/rA:52OO1OOCCCCCCC3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s5;s9;s11s13;s1s2s7;s11;s14;s17;s3s16s18;s17;s18;s20;s1;s4s21s22;s3;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s16;s20;s21;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5854.inp" -scrdir="/scratch/" chk=000250364.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000250364 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 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 16 16 17 17 18 18 20 20 21 21 22 22 23 23 23 25 25 25 26 26 26 15 23 15 19 25 24 26 6 7 9 12 8 11 27 10 15 28 10 29 30 13 31 32 33 34 14 16 35 36 37 14 38 39 17 19 40 18 20 19 21 22 41 24 42 24 43 44 45 46 47 48 49 50 51 52 1.384 1.451 1.2077 1.3966 1.4502 1.3799 1.4465 1.5634 1.5647 1.5351 1.532 1.5372 1.4994 1.1256 1.5519 1.5066 1.1174 1.5469 1.1006 1.1045 1.5413 1.1064 1.1071 1.1072 1.1015 1.3866 1.4247 1.0973 1.0972 1.095 1.5126 1.1105 1.1126 1.443 1.371 1.0882 1.4223 1.4308 1.439 1.4182 1.3745 1.0908 1.3834 1.0903 1.4243 1.0856 1.0955 1.0939 1.0944 1.0962 1.093 1.0938 1.0934 1.0936 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A98 A99 A100 A101 A102 15 19 24 6 6 6 7 7 9 5 5 5 8 8 11 5 5 5 10 10 15 6 6 6 10 10 29 5 5 5 13 13 31 7 7 7 8 8 33 6 6 14 5 5 5 35 35 36 9 9 9 14 14 38 11 11 13 1 1 2 11 11 19 14 14 18 17 17 19 3 3 16 17 17 22 18 18 24 20 20 24 1 1 1 44 44 45 4 4 21 3 3 3 47 47 48 4 4 4 50 50 51 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 25 26 7 9 12 9 12 12 8 11 27 11 27 27 10 15 28 15 28 28 10 29 30 29 30 30 13 31 32 31 32 32 8 33 34 33 34 34 14 16 16 35 36 37 36 37 37 14 38 39 38 39 39 13 17 17 2 7 7 19 40 40 18 20 20 19 21 21 16 18 18 22 41 41 24 42 42 24 43 43 44 45 46 45 46 46 21 22 22 47 48 49 48 49 49 50 51 52 51 52 52 116.8524 113.5618 118.0466 100.6261 106.6817 113.4345 114.9103 110.0733 110.7833 103.786 110.3651 108.3981 120.9921 107.1433 105.6733 104.6399 112.9534 109.3055 111.849 109.8856 108.1563 104.4198 112.0372 111.2319 111.7073 110.9136 106.6292 110.9056 110.2926 110.3358 109.8219 110.082 105.2578 107.186 110.8127 110.4873 110.6832 111.3712 106.3496 118.6078 120.3134 121.0059 111.635 111.9292 111.7046 106.563 107.1828 107.5301 116.9487 108.3567 108.1382 108.7797 107.8629 106.2546 122.1948 119.7478 118.0435 121.1383 108.378 130.4698 119.4077 120.1594 120.428 119.7415 122.6101 117.6484 117.9229 120.8345 121.2422 119.5822 118.0998 122.1697 121.8841 119.0664 119.0496 119.121 119.6211 121.2477 118.9812 120.6116 120.407 110.2916 108.7635 102.9002 110.6092 111.9602 112.0221 113.7555 124.7176 121.5262 102.1532 110.1268 110.2202 111.2728 111.237 111.464 110.4359 110.4745 101.6496 112.0985 110.8915 110.8279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 23 23 15 15 15 25 25 19 19 19 26 26 24 24 24 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 9 9 9 5 5 5 11 11 11 27 27 27 5 5 8 8 27 27 5 5 5 15 15 15 28 28 28 5 5 10 10 28 28 6 6 6 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 16 16 6 6 14 14 9 9 38 38 39 39 11 11 13 13 11 11 40 40 14 14 20 20 14 14 18 18 17 17 21 21 17 17 19 19 17 17 41 41 18 18 42 42 20 20 43 43 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 15 15 23 23 23 19 19 25 25 25 24 24 26 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 2 7 44 45 46 16 18 47 48 49 21 22 50 51 52 8 11 27 8 11 27 8 11 27 10 15 28 10 15 28 10 15 28 13 31 32 13 31 32 13 31 32 35 36 37 35 36 37 35 36 37 10 29 30 10 29 30 10 29 30 14 16 14 16 14 16 8 33 34 8 33 34 8 33 34 1 2 1 2 1 2 7 33 34 7 33 34 7 33 34 14 38 39 14 38 39 14 38 39 13 17 13 17 19 40 19 40 11 17 11 17 11 17 18 20 18 20 3 18 3 18 19 21 19 21 22 41 22 41 3 16 3 16 24 42 24 42 24 43 24 43 4 22 4 22 4 21 4 21 -1.8751 179.3492 46.9878 -74.4756 166.5728 -89.0347 95.294 -178.9729 62.7207 -60.6665 177.9953 -2.3021 63.2367 -61.3508 -179.0287 44.1502 175.1931 -69.5198 164.3885 -64.5686 50.7185 -73.3614 57.6815 172.9687 -36.3411 -158.2356 81.3051 -150.4926 87.6129 -32.8463 83.6171 -38.2774 -158.7366 58.4915 -63.396 -179.2621 169.0653 47.1777 -68.6884 -65.4124 172.7001 56.834 -53.1836 66.175 -173.1795 -165.0453 -45.6867 74.9588 66.7598 -173.8815 -53.2361 -34.8765 -155.9458 84.8136 -159.3053 79.6253 -39.6152 79.6917 -41.3776 -160.6182 37.6769 -145.3963 158.9748 -24.0984 -79.3118 97.6149 15.84 -105.0293 137.3571 138.4559 17.5866 -100.027 -101.4087 137.722 20.1085 -78.6692 102.7083 163.5862 -15.0363 42.4442 -136.1783 11.6745 132.6257 -109.2853 132.9627 -106.0861 12.0029 -108.2298 12.7214 130.8104 -27.2933 -150.6057 94.6206 94.869 -28.4435 -143.2171 -149.6873 87.0002 -27.7734 -4.4324 176.9516 178.663 0.0469 -177.4357 3.3628 -0.5836 -179.7851 -1.2726 177.366 121.8228 -59.5387 -123.3297 55.3088 0.4958 -179.512 -178.1772 1.8149 -174.9082 0.5803 4.2911 179.7797 -0.4967 179.288 179.5108 -0.7045 -179.814 0.2155 0.1783 -179.7923 175.5104 -0.0421 -4.2733 -179.8258 0.7509 -178.1033 -179.4716 1.6743 0.2922 -179.8717 -179.7372 0.0989 179.4493 -0.2639 -1.7158 178.571 -179.9336 -0.2529 0.2299 179.9106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18006 LenP2D= 55715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.27D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00243 0.00289 0.00360 0.00487 0.00646 0.00874 0.01074 0.01121 0.01280 0.01528 0.01582 0.01695 0.01711 0.01723 0.01900 0.01925 0.01936 0.01946 0.01977 0.01997 0.02052 0.02054 0.02081 0.02131 0.02174 0.02218 0.02349 0.02991 0.03504 0.03684 0.04097 0.04241 0.04404 0.04609 0.04749 0.04923 0.05092 0.05289 0.05340 0.05467 0.05537 0.05604 0.05755 0.05922 0.06842 0.07082 0.07301 0.07314 0.08065 0.08464 0.09801 0.09884 0.10041 0.10102 0.10418 0.10480 0.10578 0.10600 0.11688 0.11893 0.14135 0.14478 0.15486 0.15533 0.15663 0.15974 0.15999 0.16000 0.16005 0.16010 0.16041 0.16085 0.16156 0.16180 0.16316 0.16608 0.17085 0.17459 0.18292 0.20049 0.21037 0.22079 0.23147 0.23417 0.23648 0.24023 0.24348 0.24624 0.24819 0.25008 0.25084 0.25443 0.25972 0.26366 0.27436 0.27820 0.27867 0.27993 0.28488 0.29609 0.30230 0.30908 0.31081 0.31544 0.31958 0.32092 0.32299 0.32556 0.32804 0.32913 0.33013 0.33036 0.33256 0.33545 0.33734 0.33893 0.34023 0.34107 0.34151 0.34227 0.34270 0.34318 0.34361 0.34416 0.34485 0.34642 0.34744 0.34803 0.35186 0.35508 0.35729 0.36240 0.37767 0.38197 0.38597 0.39346 0.39908 0.40970 0.41671 0.42517 0.43515 0.44398 0.46638 0.47294 0.49282 0.50961 0.53021 0.56927 0.95158 RFO step: Lambda=-3.95862483D-08. 1 2 0.00057894 0.00000031 0.00000028 0.00000002 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 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 A98 A99 A100 A101 A102 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 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 2.65367 2.80258 2.36775 2.65528 2.76322 2.65941 2.76511 2.94848 2.97918 2.91492 2.92957 2.92532 2.87162 2.10733 2.95854 2.86441 2.09143 2.96192 2.08766 2.08936 2.93988 2.09584 2.09039 2.08549 2.08724 2.65752 2.71001 2.08444 2.08542 2.09005 2.89456 2.09478 2.09825 2.73614 2.63588 2.06658 2.73847 2.70771 2.72861 2.69032 2.64305 2.06748 2.64623 2.06351 2.70191 2.06791 2.08455 2.08466 2.07700 2.07865 2.09310 2.09330 2.09371 2.09360 2.07892 2.01625 2.04911 2.05408 1.73180 1.86600 1.96829 2.02078 1.93078 1.93715 1.81797 1.96124 1.83898 2.10947 1.85201 1.86490 1.82162 1.98711 1.87077 1.97596 1.93302 1.87338 1.80735 1.96411 1.93230 1.94948 1.93734 1.87431 1.93510 1.89518 1.94378 1.91346 1.91261 1.86209 1.85832 1.91697 1.92518 1.94666 1.94763 1.86976 2.08337 2.09169 2.10724 1.93929 1.95660 1.92552 1.88356 1.88523 1.87073 2.01755 1.88983 1.90324 1.91606 1.88912 1.83986 2.12769 2.07482 2.07997 2.13194 1.93018 2.22085 2.11148 2.06577 2.10593 2.10582 2.13642 2.04094 2.06373 2.10552 2.11393 2.17520 2.00476 2.10322 2.13355 2.08280 2.06683 2.10170 2.09180 2.08969 2.08896 2.08512 2.10911 1.92384 1.92743 1.82942 1.90160 1.93964 1.94140 2.02381 2.16369 2.09568 1.83753 1.94192 1.94134 1.91557 1.91578 1.91054 1.94721 1.94703 1.83358 1.91120 1.91158 1.91161 -0.01111 3.10994 1.07437 -1.02775 -3.12025 0.00231 -3.13580 3.14131 1.06723 -1.06785 3.13750 -0.00316 1.07330 -1.07049 -3.14016 0.82243 3.13553 -1.12326 2.92837 -1.04171 0.98267 -1.22101 1.09210 3.11648 -0.69466 -2.85767 1.35656 -2.68329 1.43688 -0.63207 1.37698 -0.78602 -2.85498 1.07423 -1.02896 -3.07431 2.98447 0.88128 -1.16407 -1.07898 3.10101 1.05566 -0.94637 1.16291 -3.03681 -2.86812 -0.75884 1.32463 1.14692 -3.02698 -0.94351 -0.63000 -2.73802 1.44749 -2.85444 1.32073 -0.77695 1.30624 -0.80179 -2.89946 0.55380 -2.63269 2.71199 -0.47451 -1.45492 1.64177 0.32851 -1.78165 2.44449 2.49868 0.38851 -1.66853 -1.67937 2.49364 0.43660 -1.44390 1.67584 2.76220 -0.40124 0.62356 -2.53988 0.17869 2.26971 -1.92288 2.29658 -1.89559 0.19500 -1.89532 0.19570 2.28629 -0.63362 -2.79093 1.49877 1.45869 -0.69862 -2.69211 -2.78630 1.33957 -0.65392 -0.08079 3.10157 3.10611 0.00529 -3.09307 0.04932 0.00300 -3.13779 0.12027 -3.06221 2.26376 -0.91872 -2.01962 1.08108 -0.01175 3.12730 -3.11370 0.02535 3.14038 -0.00488 -0.00204 3.13590 0.00987 -3.13697 -3.12931 0.00704 3.13863 -0.00487 -0.00542 3.13427 3.13673 -0.00154 0.00041 -3.13786 -0.00365 3.14039 3.13254 -0.00660 0.00033 -3.14133 -3.13937 0.00215 3.14080 -0.00168 -0.00324 3.13747 -3.13919 0.00336 0.00247 -3.13816 -0.00001 -0.00002 0.00008 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00002 0.00005 -0.00002 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00010 0.00007 -0.00007 -0.00003 -0.00001 -0.00005 0.00002 0.00001 -0.00003 0.00001 -0.00024 0.00009 0.00005 0.00005 0.00004 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00011 -0.00013 -0.00072 -0.00078 -0.00072 0.00006 0.00002 -0.00053 -0.00047 -0.00042 0.00045 0.00034 -0.00021 -0.00015 -0.00018 0.00000 0.00000 -0.00004 -0.00007 -0.00007 -0.00010 -0.00008 -0.00008 -0.00011 0.00000 0.00004 0.00009 0.00002 0.00006 0.00010 0.00005 0.00009 0.00014 -0.00013 -0.00011 -0.00013 -0.00014 -0.00012 -0.00015 -0.00014 -0.00012 -0.00014 0.00009 0.00017 0.00012 0.00003 0.00011 0.00006 0.00009 0.00017 0.00012 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00004 0.00005 0.00002 0.00013 0.00040 0.00013 0.00040 0.00012 0.00040 0.00001 0.00009 0.00002 -0.00005 0.00003 -0.00004 -0.00003 0.00005 -0.00002 -0.00104 -0.00106 -0.00100 -0.00102 -0.00107 -0.00110 -0.00001 -0.00007 -0.00001 0.00004 -0.00003 0.00003 0.00003 -0.00003 0.00002 0.00020 0.00025 0.00022 0.00021 0.00026 0.00023 0.00019 0.00024 0.00021 -0.00002 0.00016 -0.00030 -0.00012 -0.00021 -0.00030 0.00006 -0.00002 -0.00015 -0.00033 -0.00016 -0.00034 -0.00018 -0.00036 0.00008 0.00023 0.00025 0.00041 0.00000 0.00004 0.00009 0.00013 0.00003 0.00016 -0.00012 0.00001 -0.00019 -0.00014 -0.00004 0.00001 -0.00005 -0.00008 -0.00018 -0.00022 0.00001 -0.00005 0.00015 0.00009 0.00004 0.00008 -0.00001 0.00003 -0.00012 -0.00001 -0.00006 0.00005 0.00010 -0.00001 0.00006 -0.00005 2.65365 2.80253 2.36783 2.65525 2.76323 2.65937 2.76515 2.94852 2.97915 2.91494 2.92957 2.92533 2.87166 2.10733 2.95861 2.86446 2.09141 2.96193 2.08767 2.08936 2.93993 2.09583 2.09041 2.08547 2.08724 2.65751 2.71006 2.08444 2.08540 2.09007 2.89460 2.09477 2.09824 2.73622 2.63585 2.06657 2.73847 2.70773 2.72857 2.69029 2.64304 2.06747 2.64622 2.06354 2.70194 2.06791 2.08455 2.08467 2.07698 2.07865 2.09322 2.09326 2.09370 2.09360 2.07892 2.01611 2.04916 2.05408 1.73181 1.86600 1.96832 2.02072 1.93083 1.93713 1.81796 1.96125 1.83900 2.10947 1.85204 1.86486 1.82162 1.98707 1.87077 1.97595 1.93310 1.87336 1.80737 1.96415 1.93227 1.94945 1.93733 1.87433 1.93512 1.89518 1.94379 1.91342 1.91259 1.86210 1.85830 1.91694 1.92519 1.94662 1.94763 1.86983 2.08333 2.09174 2.10724 1.93925 1.95662 1.92551 1.88364 1.88524 1.87069 2.01760 1.88984 1.90325 1.91599 1.88910 1.83988 2.12769 2.07479 2.07999 2.13188 1.93027 2.22083 2.11147 2.06575 2.10596 2.10584 2.13645 2.04089 2.06371 2.10556 2.11390 2.17520 2.00472 2.10326 2.13356 2.08281 2.06681 2.10170 2.09179 2.08969 2.08898 2.08512 2.10908 1.92394 1.92750 1.82936 1.90157 1.93963 1.94135 2.02383 2.16371 2.09565 1.83754 1.94168 1.94143 1.91561 1.91583 1.91058 1.94720 1.94702 1.83361 1.91117 1.91159 1.91162 -0.01122 3.10981 1.07365 -1.02853 -3.12097 0.00237 -3.13579 3.14078 1.06676 -1.06827 3.13795 -0.00282 1.07309 -1.07064 -3.14034 0.82242 3.13553 -1.12330 2.92830 -1.04178 0.98258 -1.22109 1.09202 3.11637 -0.69466 -2.85763 1.35664 -2.68328 1.43694 -0.63197 1.37703 -0.78593 -2.85484 1.07410 -1.02907 -3.07445 2.98433 0.88116 -1.16422 -1.07912 3.10089 1.05551 -0.94628 1.16308 -3.03669 -2.86809 -0.75873 1.32469 1.14702 -3.02681 -0.94339 -0.62998 -2.73800 1.44748 -2.85443 1.32074 -0.77697 1.30628 -0.80174 -2.89944 0.55393 -2.63229 2.71212 -0.47410 -1.45480 1.64217 0.32852 -1.78157 2.44450 2.49863 0.38854 -1.66858 -1.67940 2.49369 0.43658 -1.44494 1.67478 2.76120 -0.40226 0.62249 -2.54098 0.17868 2.26964 -1.92290 2.29661 -1.89561 0.19503 -1.89529 0.19567 2.28631 -0.63341 -2.79067 1.49899 1.45890 -0.69836 -2.69188 -2.78611 1.33981 -0.65370 -0.08081 3.10173 3.10581 0.00517 -3.09328 0.04902 0.00306 -3.13782 0.12013 -3.06253 2.26360 -0.91906 -2.01980 1.08072 -0.01167 3.12753 -3.11345 0.02575 3.14038 -0.00484 -0.00195 3.13603 0.00990 -3.13680 -3.12943 0.00705 3.13844 -0.00501 -0.00546 3.13428 3.13668 -0.00163 0.00022 -3.13809 -0.00364 3.14034 3.13269 -0.00651 0.00037 -3.14125 -3.13938 0.00218 3.14069 -0.00169 -0.00329 3.13751 -3.13909 0.00335 0.00253 -3.13821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000008 0.004133 0.000579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.078673e-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 R55 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 16 16 17 17 18 18 20 20 21 21 22 22 23 23 23 25 25 25 26 26 26 15 23 15 19 25 24 26 6 7 9 12 8 11 27 10 15 28 10 29 30 13 31 32 33 34 14 16 35 36 37 14 38 39 17 19 40 18 20 19 21 22 41 24 42 24 43 44 45 46 47 48 49 50 51 52 1.4043 1.4831 1.253 1.4051 1.4622 1.4073 1.4632 1.5603 1.5765 1.5425 1.5503 1.548 1.5196 1.1152 1.5656 1.5158 1.1067 1.5674 1.1047 1.1056 1.5557 1.1091 1.1062 1.1036 1.1045 1.4063 1.4341 1.103 1.1036 1.106 1.5317 1.1085 1.1103 1.4479 1.3948 1.0936 1.4491 1.4329 1.4439 1.4237 1.3986 1.0941 1.4003 1.092 1.4298 1.0943 1.1031 1.1032 1.0991 1.1 1.1076 1.1077 1.1079 1.1079 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A98 A99 A100 A101 A102 15 19 24 6 6 6 7 7 9 5 5 5 8 8 11 5 5 5 10 10 15 6 6 6 10 10 29 5 5 5 13 13 31 7 7 7 8 8 33 6 6 14 5 5 5 35 35 36 9 9 9 14 14 38 11 11 13 1 1 2 11 11 19 14 14 18 17 17 19 3 3 16 17 17 22 18 18 24 20 20 24 1 1 1 44 44 45 4 4 21 3 3 3 47 47 48 4 4 4 50 50 51 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 25 26 7 9 12 9 12 12 8 11 27 11 27 27 10 15 28 15 28 28 10 29 30 29 30 30 13 31 32 31 32 32 8 33 34 33 34 34 14 16 16 35 36 37 36 37 37 14 38 39 38 39 39 13 17 17 2 7 7 19 40 40 18 20 20 19 21 21 16 18 18 22 41 41 24 42 42 24 43 43 44 45 46 45 46 46 21 22 22 47 48 49 48 49 49 50 51 52 51 52 52 115.5226 117.4052 117.69 99.2246 106.9141 112.775 115.7824 110.6256 110.9903 104.1619 112.3707 105.366 120.8638 106.1125 106.8508 104.3713 113.853 107.1874 113.2144 110.7541 107.3367 103.5536 112.535 110.7127 111.6971 111.0014 107.3903 110.873 108.5855 111.3706 109.6331 109.5844 106.6899 106.4739 109.8341 110.3049 111.5355 111.5907 107.1296 119.3683 119.8451 120.7358 111.1134 112.105 110.3239 107.9203 108.016 107.185 115.597 108.2794 109.0475 109.7821 108.2387 105.4162 121.9075 118.8784 119.1735 122.1514 110.591 127.2456 120.9789 118.36 120.6611 120.6546 122.4079 116.9373 118.2431 120.6372 121.119 124.6295 114.8643 120.5059 122.2435 119.3358 118.4206 120.4184 119.8513 119.7301 119.6887 119.4684 120.843 110.2276 110.4338 104.8182 108.9537 111.1334 111.2342 115.9559 123.9704 120.0736 105.2828 111.2636 111.2309 109.7539 109.7662 109.4659 111.5669 111.5565 105.0563 109.5036 109.5256 109.5272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 23 23 15 15 15 25 25 19 19 19 26 26 24 24 24 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 9 9 9 5 5 5 11 11 11 27 27 27 5 5 8 8 27 27 5 5 5 15 15 15 28 28 28 5 5 10 10 28 28 6 6 6 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 16 16 6 6 14 14 9 9 38 38 39 39 11 11 13 13 11 11 40 40 14 14 20 20 14 14 18 18 17 17 21 21 17 17 19 19 17 17 41 41 18 18 42 42 20 20 43 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 15 15 23 23 23 19 19 25 25 25 24 24 26 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 2 7 44 45 46 16 18 47 48 49 21 22 50 51 52 8 11 27 8 11 27 8 11 27 10 15 28 10 15 28 10 15 28 13 31 32 13 31 32 13 31 32 35 36 37 35 36 37 35 36 37 10 29 30 10 29 30 10 29 30 14 16 14 16 14 16 8 33 34 8 33 34 8 33 34 1 2 1 2 1 2 7 33 34 7 33 34 7 33 34 14 38 39 14 38 39 14 38 39 13 17 13 17 19 40 19 40 11 17 11 17 11 17 18 20 18 20 3 18 3 18 19 21 19 21 22 41 22 41 3 16 3 16 24 42 24 42 24 43 24 43 4 22 4 22 4 21 4 -0.6367 178.1862 61.557 -58.8858 -178.7774 0.1326 -179.6683 179.9836 61.1479 -61.1831 179.7656 -0.1813 61.4955 -61.3343 -179.9177 47.1217 179.6528 -64.3583 167.7831 -59.6859 56.3031 -69.9586 62.5725 178.5614 -39.8012 -163.7325 77.7251 -153.7414 82.3273 -36.2151 78.8954 -45.0358 -163.5783 61.549 -58.9553 -176.1452 170.9978 50.4936 -66.6964 -61.8211 177.6746 60.4847 -54.2232 66.6297 -173.9964 -164.3313 -43.4784 75.8955 65.7139 -173.4332 -54.0593 -36.0961 -156.8768 82.935 -163.5472 75.672 -44.5161 74.8418 -45.939 -166.1271 31.7305 -150.8422 155.3854 -27.1873 -83.361 94.0663 18.8224 -102.0812 140.0588 143.1639 22.2602 -95.5998 -96.2211 142.8753 25.0153 -82.7295 96.0186 158.2624 -22.9894 35.7275 -145.5244 10.2383 130.0449 -110.1731 131.5843 -108.609 11.173 -108.5939 11.2128 130.9948 -36.3035 -159.9083 85.8733 83.5769 -40.0279 -154.2463 -159.6435 76.7517 -37.4667 -4.629 177.7071 177.9672 0.3032 -177.2198 2.8261 0.1718 -179.7824 6.8912 -175.4515 129.7042 -52.6386 -115.7157 61.9415 -0.6731 179.1811 -178.4019 1.4523 179.9303 -0.2794 -0.1166 179.6737 0.5657 -179.7349 -179.2962 0.4032 179.8303 -0.2788 -0.3105 179.5805 179.7213 -0.0885 0.0234 -179.7864 -0.2092 179.9311 179.4815 -0.3782 0.0191 -179.985 -179.8729 0.1231 179.9547 -0.0962 -0.1855 179.7636 -179.8624 0.1928 0.1417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2329999999998 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0.00325 0.08194 0.03217 0.04377 -0.09290 -0.02842 0.06196 0.03092 0.08124 -0.04930 -0.14433 -0.06335 -0.04979 0.00617 -0.04092 -0.02116 0.01493 0.03667 0.03711 -0.00722 0.02246 -0.03319 -0.04437 0.00102 -0.00690 -0.02531 0.05368 0.07922 -0.02285 -0.01973 0.00063 0.00236 -0.01019 0.00038 0.00082 -0.00097 -0.00162 0.00085 -0.00073 0.00015 0.00034 -0.00016 0.01931 -0.02986 0.00308 -0.00633 0.00284 -0.01207 -0.02089 -0.03690 0.00979 -0.03409 -0.03010 0.01370 -0.00600 -0.04053 0.01890 0.01446 -0.05668 -0.01629 0.02304 0.03210 0.03643 -0.06911 0.03668 -0.01732 -0.02331 -0.03603 0.04033 -0.00792 0.01102 -0.02867 -0.00378 -0.02894 -0.02071 -0.01581 0.01934 -0.00960 0.00589 -0.00714 0.01069 0.00298 0.00138 -0.00033 0.01135 -0.00732 -0.00311 -0.00550 0.01375 -0.00311 0.00887 0.00834 -0.00092 0.00433 0.03733 0.06673 -0.02164 0.05236 -0.01123 -0.02768 -0.00781 -0.06132 -0.04641 0.02526 0.03645 -0.01732 0.02155 0.00339 -0.06411 0.02194 -0.01508 -0.04254 0.00300 -0.02157 -0.02047 0.00776 0.01546 -0.01541 0.00808 -0.00335 0.05313 0.05473 0.00597 -0.01174 -0.00769 -0.02413 -0.04619 -0.00470 -0.08276 -0.04113 0.00876 0.01017 -0.00809 -0.01622 -0.00487 0.02493 -0.02679 0.03828 -0.01320 0.01826 -0.01152 -0.03173 0.01177 -0.02753 0.01685 -0.00373 -0.01353 0.00668 0.03571 -0.01584 -0.02933 0.01023 0.00483 -0.02161 0.01621 0.07011 -0.01946 0.03353 -0.08027 0.05107 0.05940 0.17011 -0.04049 -0.10026 -0.00721 -0.00652 0.00485 -0.01217 0.02754 -0.00955 0.00780 0.15238 0.16397 -0.00702 -0.05022 -0.02588 0.00202 -0.04922 0.02578 -0.01694 -0.01848 0.09188 0.07113 0.14143 -0.02875 -0.19609 0.05691 -0.01390 -0.05653 -0.15712 -0.05005 0.21397 -0.27176 0.02343 -0.10147 -0.62788 -0.48328 -0.05466 0.65349 0.02694 -0.12603 0.21287 0.14323 0.45476 0.20225 0.05773 0.13736 0.12878 0.12592 -0.44128 0.17357 0.08119 -0.11667 -0.30992 -0.25395 -0.04234 -0.07120 -0.10957 0.05588 -0.23225 -0.00243 0.15197 -0.00214 -0.01569 -0.00749 -0.00561 -0.00671 -0.01094 0.22891 0.00191 0.00186 -0.00407 0.00437 0.01983 0.00022 0.00076 0.00124 -0.00070 -0.00191 -0.00004 -0.00278 0.00095 -0.00179 0.00157 0.00285 0.00157 -0.00003 0.00681 0.00072 0.00203 0.00164 0.00001 0.01038 0.00003 -0.00178 -0.00002 0.00011 -0.00003 0.00001 0.00010 -0.00025 0.00246 0.00001 0.00022 -0.00003 0.00007 0.00013 0.00030 -0.00138 0.00010 0.00163 0.00020 0.00006 0.00009 0.00010 0.00017 0.00009 0.00012 0.00008 0.00031 0.00003 -0.00048 -0.00645 -0.00237 0.00109 -0.00323 0.00050 -0.00120 0.00035 0.00124 -0.00286 0.00007 -0.00031 0.00199 -0.00696 0.01010 -0.00986 0.01158 0.00200 0.00987 -0.02137 -0.00562 0.00206 -0.01115 0.01561 0.00362 -0.00118 0.01449 0.00491 0.00720 0.01289 -0.01132 0.00306 0.04784 0.02201 0.02267 -0.05340 -0.01608 0.04770 0.02247 0.04124 -0.02893 -0.13409 -0.04878 -0.03743 0.00559 -0.02270 -0.01089 0.01215 0.01745 0.01767 0.00090 0.01520 -0.02446 -0.03037 -0.00390 0.00543 -0.02072 0.04152 0.07121 -0.02317 -0.02325 0.00097 0.00270 -0.01055 -0.00061 0.00035 0.00023 -0.00227 0.00072 -0.00415 -0.00285 -0.00164 -0.00505 0.05994 -0.13462 0.01328 -0.05623 -0.01069 -0.08601 -0.23593 -0.53294 0.12860 -0.27034 -0.26452 0.08640 -0.01361 -0.33919 0.17787 0.13143 -0.56344 -0.23946 0.31730 0.32231 0.48020 -0.75701 0.49467 -0.21521 -0.28466 -0.45970 0.56175 -0.12852 0.14835 -0.54603 -0.05507 -0.42540 -0.36945 -0.32392 0.47097 -0.25352 -0.07986 0.00017 0.15126 -0.06146 0.11648 0.00387 0.18432 0.38079 0.09406 0.06312 -0.17538 -0.15185 0.19780 0.12232 0.12537 -0.19078 0.41769 0.53589 0.06657 0.54003 -0.07603 0.00223 -0.03381 -0.14120 -0.52908 0.17407 0.43597 -0.13692 0.20493 0.16539 -0.85512 0.24212 -0.09683 -0.56800 -0.11621 -0.14965 0.13375 -0.20805 0.26153 0.06343 0.06264 -0.22533 0.70224 0.76647 -0.24422 -0.25865 -0.49803 -0.38914 -0.32098 0.46922 -0.77268 -0.34410 -0.20082 -0.05618 0.05845 -0.19844 -0.14197 0.25261 -0.00080 0.05582 -0.06468 0.28815 -0.14465 -0.07737 0.26172 -0.18023 0.15545 -0.07191 -0.20539 -0.10458 0.51271 -0.14008 -0.12653 -0.08730 -0.35697 0.07556 0.10676 0.07623 -0.14555 0.21963 -0.40661 0.22579 0.07453 0.18119 0.22065 0.15597 -0.14416 0.01820 -0.05231 -0.16059 -0.22639 0.18330 -0.03729 -1.10134 -1.07752 0.14322 0.40897 0.08563 -0.21044 0.08437 -0.16744 0.02369 -0.04825 0.06564 0.03922 0.25246 0.28080 0.21301 -0.46334 0.12344 0.22584 0.29703 0.07801 -0.38974 0.53846 0.06892 0.03924 1.05253 0.93264 0.43912 -1.31863 0.26064 0.29161 -0.44742 -0.24919 -0.96173 -0.58314 -0.25524 -0.40050 -0.38274 -0.44880 1.07375 -0.37806 -0.15230 0.19942 0.69393 0.51587 0.13573 -0.05491 0.31367 -0.11441 0.30923 0.01717 -0.06085 0.04558 0.05476 0.04136 0.01466 0.05276 0.01189 -0.31843 -0.01160 -0.01559 0.03023 -0.02648 -0.11923 -0.00174 -0.00560 -0.00568 0.00606 0.01415 -0.00276 0.02112 -0.00722 0.00657 0.00592 -0.01294 -0.01071 -0.02425 -0.06804 -0.00124 -0.06072 -0.01269 0.00004 -0.00692 -0.00097 0.00523 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.8270 2.8636 -2.9651 4.2043 -144.3593 -133.7307 -159.1360 -2.1102 -2.5969 7.1895 1.3827 12.0113 -13.3940 -2.1102 -2.5969 7.1895 -116.9637 -0.3721 -8.5776 -36.2672 126.4084 -49.7111 -6.3118 0.2399 -11.1145 1.5991 -11746.2892 -2715.2562 -558.3083 -47.0453 -254.1540 28.4509 38.5780 -64.9842 -6.1589 -2045.1019 -2326.9103 -587.1266 135.2626 39.2556 -12.8662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:12,26,25,23,22,20,8,10,13,9,21,16,24,17,14,11,18,6,7,19,15,5,2,4,3,1/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.1/rA:52OO1OOCCCCCCC3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s5;s9;s11s13;s1s2s7;s11;s14;s17;s3s16s18;s17;s18;s20;s1;s4s21s22;s3;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s16;s20;s21;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4106556 0.0972304 0.0815104 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= 293 294 294 294 295 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 17887 LenP2D= 55197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.42D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 292 292 292 293 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1152.86000765568 -1152.93403282539 -0.074025169707 -1153.19322576320 -0.259192937811 -1152.11734287973 1.075882883466 -1153.18965137186 -1.072308492127 -1153.30979826618 -0.120146894322 -1153.31083802671 -0.001039760531 -1153.31115180666 -0.000313779943 -1153.31121151675 -0.000059710093 -1153.31121983854 -0.000008321792 -1153.31173465027 -0.000514811731 -1153.31174852395 -0.000013873682 -1153.31174669503 0.000001828923 -1153.31174875383 -0.000002058798 -1153.31174880852 -0.000000054691 -1153.31174880952 -0.000000001002 -1153.31174880969 -0.000000000168 -1153.31174880970 -0.000000000007 -1153.31174880974 -0.000000000041 -1153.31174881 19 1.148816276093e+03 -7.404603263569e+03 2.745075780315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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. -3.25381362e-01 1.12664277e+00 -1.16655124e+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 8 8 8 8 6 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 -0.009562174 0.006963635 -0.016834227 0.028252335 -0.027691551 0.056161401 -0.001923781 -0.001436264 0.011352699 -0.009803691 -0.003817166 0.002649204 0.003126439 0.001437518 -0.014635577 0.006582223 0.002583645 -0.003296255 0.000115429 -0.008189512 -0.004433755 -0.006326484 -0.006128393 0.001282772 0.006986914 0.004131311 -0.001300357 0.006802537 -0.006711322 0.003554123 0.003146373 -0.012584844 -0.001936538 -0.006317889 -0.005093050 0.006247692 -0.001150568 0.011476534 -0.000206612 -0.009273202 0.010329630 -0.000974432 -0.022824875 0.017326380 -0.050517839 0.008916702 0.004640765 -0.002791015 0.009144520 0.009336256 -0.003687180 -0.002717377 -0.013766863 0.002239780 -0.008330086 0.006886627 0.006255333 0.018693952 -0.000113610 -0.003098735 0.011069289 -0.008705588 -0.000340637 -0.013985712 0.000320038 0.002608581 0.002529094 0.004770506 -0.003004684 -0.001509116 -0.002272758 0.000117196 -0.005688353 -0.006207994 0.010895903 -0.009108472 -0.010178940 0.003406132 0.005105760 0.002984614 0.006630833 -0.002187900 0.001573691 0.007241462 -0.000702672 -0.002741979 -0.001232500 -0.000833459 0.000946791 0.001108675 0.000721064 -0.003852975 -0.000540890 -0.001013147 0.000235976 0.000133345 0.000076991 0.001706588 -0.001734030 0.001192604 -0.000743358 -0.001663875 -0.003984236 0.000975989 0.000287647 0.002610526 -0.003400205 0.002665338 0.004416089 0.005659926 0.000149552 0.000097496 0.001820093 0.002039697 -0.001341338 -0.000426807 -0.002363086 0.000677557 -0.003728468 0.001565413 0.000675568 0.001959729 -0.000435721 -0.002109766 0.000687635 0.000883265 -0.001659758 0.005484075 -0.000661636 0.004935855 -0.000197220 0.002755799 0.001864899 0.004589533 0.006548257 0.004061967 0.005559201 0.001799947 -0.004440212 -0.006276256 -0.006166570 0.003762513 -0.005151442 -0.007632623 -0.005411679 0.001716337 -0.007891155 -0.001082731 0.007171576 -0.006531489 0.001221946 0.008559296 0.003902962 -0.003497961 0.007582670 -0.000571586 0.056161401 0.009087976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1153.33409714140 -1153.33412895855 -0.000031817151 -1153.33412934228 -0.000000383726 -1153.33455793459 -0.000428592309 -1153.33456692497 -0.000008990386 -1153.33455892660 0.000007998375 -1153.33456835542 -0.000009428820 -1153.33456878557 -0.000000430149 -1153.33456878635 -0.000000000785 -1153.33456878711 -0.000000000762 -1153.33456878715 -0.000000000037 -1153.33456878710 0.000000000055 -1153.33456879 12 1.147618803115e+03 -7.343101304340e+03 2.715065599790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 -18.804005 -18.788541 -18.784541 -18.756786 -10.021657 -9.955735 -9.955162 -9.948548 -9.947994 -9.946606 -9.914400 -9.913003 -9.908702 -9.905177 -9.903915 -9.903832 -9.901209 -9.900729 -9.899380 -9.895434 -9.894203 -9.892448 -9.891915 -9.889666 -9.889621 -9.874709 -1.002842 -0.964311 -0.959653 -0.925141 -0.795593 -0.778825 -0.740949 -0.717458 -0.693598 -0.688764 -0.670084 -0.661428 -0.646704 -0.639452 -0.628793 -0.613155 -0.604455 -0.562343 -0.551903 -0.541293 -0.533995 -0.507622 -0.491748 -0.479510 -0.473164 -0.457396 -0.452646 -0.437892 -0.433767 -0.423027 -0.421750 -0.413445 -0.409853 -0.407023 -0.404798 -0.398168 -0.396893 -0.387246 -0.381088 -0.376091 -0.366444 -0.361424 -0.359807 -0.353486 -0.349673 -0.343055 -0.341700 -0.337217 -0.331149 -0.319002 -0.315836 -0.311030 -0.305930 -0.299796 -0.298240 -0.293383 -0.283635 -0.280351 -0.274742 -0.272850 -0.269438 -0.265116 -0.254329 -0.253366 -0.240172 -0.222874 -0.219454 -0.196644 -0.162146 -0.058728 -0.044889 -0.026000 0.010108 0.042162 0.046670 0.049097 0.057977 0.076764 0.081348 0.088342 0.092164 0.094348 0.096089 0.104753 0.105571 0.116466 0.124033 0.129988 0.130883 0.136895 0.142376 0.147257 0.149462 0.153455 0.159528 0.161147 0.163154 0.165137 0.168468 0.170579 0.172147 0.177384 0.180188 0.182869 0.184620 0.190843 0.194919 0.197296 0.198370 0.207607 0.212902 0.215498 0.223848 0.229265 0.231887 0.235557 0.238330 0.241616 0.244450 0.250345 0.254620 0.259481 0.260676 0.266228 0.267764 0.274952 0.282179 0.290161 0.291235 0.292108 0.294521 0.301631 0.308453 0.312997 0.318094 0.320590 0.326862 0.331546 0.337285 0.339712 0.343658 0.349905 0.356726 0.361893 0.371673 0.374017 0.378247 0.381993 0.392441 0.393799 0.401232 0.404483 0.406778 0.413110 0.418703 0.425234 0.428902 0.433495 0.439114 0.444137 0.448854 0.457272 0.466568 0.467045 0.472918 0.480191 0.488650 0.497709 0.505745 0.509174 0.524261 0.531122 0.536676 0.544887 0.553144 0.557330 0.572172 0.583318 0.585933 0.595913 0.606596 0.613043 0.625901 0.643066 0.645445 0.650764 0.669219 0.682230 0.699772 0.704304 0.718376 0.734846 0.757529 0.765510 0.781167 0.792206 0.795374 0.802786 0.816064 0.821112 0.832802 0.838149 0.848747 0.862404 0.867122 0.874185 0.900114 0.913857 0.922165 0.937347 0.943993 0.967844 0.973444 0.993169 0.999749 1.007579 1.009205 1.024394 1.035378 1.038591 1.046210 1.047894 1.053896 1.056458 1.061466 1.077857 1.083966 1.089536 1.096483 1.100711 1.108875 1.122783 1.142481 1.150550 1.161345 1.173905 1.188054 1.199560 1.209391 1.213688 1.229391 1.244111 1.262303 1.268937 1.283232 1.290956 1.316456 1.344632 1.369757 1.389405 1.406465 1.437221 1.494978 1.533832 1.541790 1.618848 1.714462 1.773275 1.796126 1.821926 22.307999 22.460274 22.498242 22.510153 22.516608 22.518182 22.553643 22.578476 22.606060 22.637325 22.649420 22.658471 22.667014 22.687276 22.711992 22.725015 22.731156 22.756070 22.759647 22.795815 22.801457 22.858675 41.518640 41.566569 41.570347 41.570919 29.115867 29.116282 29.116531 29.116770 15.955815 15.956449 15.954602 15.958435 15.958265 15.958346 15.958816 15.955659 15.952607 15.952951 15.953963 15.953146 15.953838 15.955742 15.953480 15.956852 15.952361 15.957680 15.957320 15.952711 15.956645 15.955483 2.487463 2.535489 2.537638 2.824054 1.396430 1.440456 1.538815 1.487475 1.514436 1.594132 1.638148 1.586025 1.565203 1.574837 1.586481 1.600218 1.448823 1.448362 1.547791 1.567341 1.545281 1.459024 1.667106 1.578281 1.534896 1.222229 1.334425 1.401684 1.281548 1.211977 1.346808 1.225700 1.159957 1.151648 1.916892 1.212938 1.161024 1.345238 1.385510 1.339200 1.340268 1.183145 1.327792 1.356922 1.115641 1.429032 1.269856 1.261825 1.215281 1.290273 1.381300 1.466539 1.365447 1.540923 1.904872 1.732594 1.476779 1.387122 1.523773 1.957819 1.471187 1.596078 2.127134 1.757920 1.512801 2.376823 1.372702 1.578368 1.601588 1.452848 2.249702 1.608964 1.572502 1.878983 1.912241 1.899557 1.667994 1.268944 1.182704 1.193841 1.167994 1.140828 1.148755 1.289075 1.300646 1.222311 1.388919 1.249193 1.160017 1.330049 1.437276 1.578224 1.672491 1.417319 1.257485 1.421279 1.463749 1.249398 1.381916 1.268576 1.199167 1.388938 1.416300 1.602753 1.323026 1.604266 1.404003 1.379222 1.463473 1.586539 1.534961 1.679901 1.399812 1.272929 1.209965 1.124461 1.353202 1.512599 1.455446 1.728920 1.536916 1.720255 1.419060 1.260638 1.801522 1.630062 1.516258 1.665665 1.487368 1.705112 1.800534 1.353037 1.703873 1.750445 2.158028 1.745026 1.397076 1.728508 1.710287 1.972281 1.599429 1.986253 1.517700 2.151162 2.239461 1.938582 1.890247 1.795104 1.824011 1.972789 2.042465 1.803261 2.317406 1.673479 1.817194 1.821065 2.231101 2.222172 2.161444 2.083423 1.823182 2.081642 2.197202 1.949312 2.172034 2.268114 2.050177 2.183281 2.319470 2.114688 1.769253 1.923823 2.481639 1.997858 1.908729 1.839294 2.743919 2.175973 1.992015 2.200444 2.092451 2.079325 1.988399 2.434487 2.428968 2.596024 2.578661 2.415768 2.683478 2.233287 2.267662 2.493175 2.454565 2.335949 2.510287 2.552330 2.675318 2.360771 2.487919 2.642572 2.520342 2.809313 2.680106 2.877282 2.761570 2.772811 2.593177 2.683707 2.662694 2.731175 2.733553 2.933749 2.812406 2.849908 2.986155 2.844281 2.849320 2.734426 2.812416 2.776718 2.711488 2.535125 2.721648 2.648797 2.677706 2.728174 2.757471 2.837979 2.835789 2.766961 2.868927 2.783156 2.737243 2.753698 2.809163 2.891763 2.822052 2.833274 2.848869 2.903023 2.884331 3.054120 2.860173 3.106065 2.963988 2.979476 2.995401 2.969563 2.863641 3.139704 2.835204 3.025701 3.010070 3.246908 3.012875 3.228347 5.048509 5.405949 5.378435 5.366589 57.410273 57.407582 57.408158 57.391771 57.390495 57.390867 57.413380 57.400911 57.411666 57.410596 57.409526 57.412996 57.401456 57.397342 57.384826 57.401381 57.386021 57.400250 57.398465 57.396110 57.390440 57.389276 105.848109 105.841320 105.840865 105.839924 1.147618803115D+03 PT29839S 2018-02-10T17:01:22.000+01:00 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13235 0.85930 0.94844 0.88273 1.16762 1.05295 1.21953 0.36591 0.21180 0.42230 1.13244 0.85921 0.97258 0.83533 1.10192 1.24829 1.06518 0.32963 0.41276 0.24749 1.13227 0.85946 0.93735 0.90857 1.23258 1.11258 1.10691 0.36703 0.26725 0.36178 1.13228 0.85939 0.94346 0.89070 1.03507 1.10950 1.30658 0.22785 0.27882 0.47234 1.17438 0.81388 0.72434 0.50877 0.82709 0.87403 0.86974 0.00425 -0.02471 -0.16125 1.17429 0.81388 0.71679 0.62916 0.87816 0.86186 0.89712 0.03190 0.09419 0.16219 1.17428 0.81390 0.72117 0.62867 0.86580 0.87300 0.90387 0.05719 0.03326 0.19394 1.17426 0.81417 0.72058 0.63508 0.85628 0.89611 0.91993 0.08499 0.16584 0.24820 1.17426 0.81406 0.71942 0.65629 0.86631 0.90086 0.90261 0.10668 0.17923 0.22881 1.17426 0.81416 0.71814 0.64689 0.88000 0.85074 0.93715 0.12251 0.11334 0.23018 1.17431 0.81366 0.74858 0.43865 0.90834 0.92381 0.78547 -0.08570 -0.25488 0.18916 1.17417 0.81420 0.71936 0.74668 0.94058 0.92583 0.87432 0.24942 0.24805 0.14817 1.17421 0.81413 0.71750 0.65428 0.87425 0.89628 0.91844 0.11090 0.18796 0.20677 1.17429 0.81367 0.74433 0.43181 0.90476 0.91396 0.79229 -0.05646 0.03430 0.19997 1.17458 0.81371 0.80535 0.26019 0.83518 0.80152 0.83126 0.14315 0.07916 0.10918 1.17428 0.81387 0.74442 0.58136 0.92318 0.93761 0.79576 0.17204 0.28400 0.26970 1.17427 0.81370 0.74592 0.48423 0.92037 0.91125 0.80351 -0.14289 -0.16004 0.18952 1.17429 0.81369 0.75167 0.45259 0.92436 0.91458 0.79495 -0.12430 -0.16929 0.19276 1.17436 0.81372 0.76410 0.34806 0.90695 0.83829 0.81449 0.11906 -0.10324 0.18791 1.17433 0.81390 0.74845 0.56755 0.93078 0.92929 0.77306 0.07907 0.13565 0.24610 1.17425 0.81394 0.74331 0.57725 0.92233 0.93033 0.80478 0.16755 0.20248 0.23703 1.17428 0.81400 0.74503 0.53844 0.92866 0.92189 0.80559 0.06296 0.14875 0.26271 1.17432 0.81430 0.75251 0.66180 0.85180 0.86984 0.93088 0.14008 0.14986 0.16507 1.17441 0.81391 0.77492 0.31137 0.76874 0.96840 0.81824 -0.02474 -0.12393 0.18695 1.17435 0.81425 0.75049 0.67903 0.92514 0.88552 0.83478 0.17924 0.15848 0.13037 1.17432 0.81427 0.75140 0.67937 0.91229 0.76932 0.97187 0.19367 0.08887 0.18461 0.50897 0.26386 0.50881 0.22219 0.51825 0.27955 0.51564 0.24478 0.51714 0.26699 0.51403 0.24261 0.51021 0.23560 0.51774 0.26469 0.51366 0.22648 0.51488 0.23872 0.51584 0.26248 0.51213 0.26095 0.51232 0.26114 0.51759 0.21074 0.52100 0.22355 0.51041 0.19620 0.51962 0.23503 0.51185 0.24472 0.51561 0.25270 0.51581 0.25332 0.51620 0.25176 0.51947 0.26061 0.51863 0.25392 0.51786 0.26221 0.51739 0.26047 0.51407 0.24134 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 O O O O C 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 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22.75607 22.75965 22.79582 22.80146 22.85868 41.51864 41.56657 41.57035 41.57092 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 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 -18.80400 -18.78854 -18.78454 -18.75679 -10.02166 -9.95574 -9.95516 -9.94855 -9.94799 -9.94661 -9.91440 -9.91300 -9.90870 -9.90518 -9.90392 -9.90383 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13243 0.85924 0.95281 0.89759 1.13815 1.06292 1.20737 0.34952 0.24959 0.42113 1.13253 0.85915 0.97536 0.85788 1.12419 1.21264 1.04087 0.35835 0.41708 0.26106 1.13231 0.85938 0.94300 0.90174 1.16446 0.96010 1.30887 0.36758 0.14433 0.47772 1.13233 0.85936 0.94527 0.90138 1.02743 1.08989 1.31135 0.24485 0.27401 0.47865 1.17441 0.81388 0.72250 0.52519 0.82095 0.87246 0.86282 0.00523 -0.03464 -0.12884 1.17431 0.81388 0.71712 0.63133 0.87063 0.85902 0.89991 0.03061 0.09871 0.14174 1.17431 0.81391 0.72133 0.63337 0.85559 0.86859 0.90937 0.04567 0.03744 0.18992 1.17429 0.81418 0.72046 0.64110 0.84901 0.88887 0.91945 0.09632 0.15513 0.24301 1.17429 0.81408 0.71951 0.66210 0.86512 0.89246 0.90261 0.11463 0.15343 0.23140 1.17429 0.81417 0.71872 0.65435 0.87284 0.84240 0.93840 0.12498 0.11616 0.22368 1.17435 0.81367 0.74637 0.47733 0.89903 0.91860 0.77496 -0.09174 -0.25239 0.20455 1.17420 0.81423 0.71867 0.74963 0.93413 0.92283 0.86435 0.24375 0.25286 0.14739 1.17424 0.81414 0.71760 0.66667 0.86421 0.89079 0.92028 0.10447 0.19358 0.20359 1.17432 0.81372 0.74121 0.46228 0.89757 0.90431 0.79370 -0.09278 0.04789 0.21316 1.17467 0.81372 0.80449 0.30107 0.83187 0.77863 0.81264 0.13062 0.08772 0.10418 1.17425 0.81391 0.73687 0.59521 0.90614 0.93477 0.81509 0.15416 0.23515 0.31241 1.17431 0.81374 0.74578 0.49748 0.91655 0.90784 0.79212 -0.15118 -0.20729 0.21347 1.17430 0.81375 0.74868 0.47995 0.92032 0.90406 0.79719 -0.12884 -0.18091 0.22267 1.17441 0.81374 0.76725 0.36165 0.88784 0.83277 0.81823 0.14569 -0.12584 0.20761 1.17435 0.81393 0.74742 0.58148 0.92468 0.93038 0.76341 0.09436 0.13168 0.25650 1.17428 0.81397 0.74400 0.58531 0.92308 0.93272 0.78663 0.16565 0.19243 0.24191 1.17432 0.81403 0.74508 0.54800 0.91901 0.92148 0.79419 0.05440 0.13587 0.28090 1.17437 0.81432 0.75109 0.67028 0.81742 0.88420 0.92823 0.12704 0.16880 0.16978 1.17445 0.81396 0.77263 0.33157 0.75679 0.96414 0.81117 -0.02262 -0.14357 0.20319 1.17435 0.81431 0.74835 0.68503 0.95183 0.71839 0.96498 0.20685 0.07856 0.18755 1.17435 0.81432 0.74803 0.68528 0.92235 0.75102 0.96181 0.20481 0.08654 0.18856 0.51331 0.26504 0.51300 0.21869 0.51652 0.29075 0.51507 0.24765 0.51502 0.27566 0.51408 0.24837 0.51109 0.23272 0.51600 0.26948 0.51162 0.23649 0.51235 0.24514 0.51157 0.27158 0.51306 0.26515 0.51290 0.25772 0.51752 0.23058 0.51945 0.23244 0.50868 0.19323 0.51625 0.24578 0.51000 0.24847 0.51007 0.25121 0.51332 0.25493 0.51304 0.24355 0.51175 0.26737 0.51187 0.26846 0.51211 0.26986 0.51212 0.26972 0.51315 0.24246 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 O O O O C 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 -0.270749 -0.239104 -0.259496 -0.264530 0.366044 -0.237256 -0.249496 -0.501816 -0.529643 -0.480006 0.335271 -0.822034 -0.549565 0.044625 0.160396 -0.677952 0.297187 0.248833 0.116652 -0.418196 -0.559983 -0.387266 -0.505531 0.338273 -0.530196 -0.537058 0.221657 0.268314 0.192723 0.237279 0.209315 0.237548 0.256190 0.214511 0.251893 0.242512 0.216848 0.221795 0.229385 0.251906 0.248113 0.298086 0.237966 0.241537 0.238723 0.231754 0.243414 0.220881 0.219668 0.218033 0.218162 0.244385 0.00000 1.28285335e-01 6.19018350e-01 -4.80860325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3261 1.5734 -1.2222 2.0188 -151.7669 -124.8503 -159.5156 -1.3284 -8.1489 3.7689 -6.3893 20.5273 -14.1380 -1.3284 -8.1489 3.7689 -25.9242 -47.0338 21.1131 -47.1238 152.3787 -21.8962 0.4952 -10.3305 11.6211 11.8410 -12034.5399 -2762.5493 -502.0670 3.0221 -318.8715 201.5853 -27.3666 -69.9077 -40.3064 -2079.8873 -2383.9669 -611.8090 105.1777 -9.7300 40.2668 0 -1153.3345688 7.569E-9 1.542E-5 -4.7502833,15.2615545,-10.5112712,-0.9876607,-6.0585384,2.8020947 C01 [X(C22H26O4)] 0.1282853 0.6190184 -0.4808603 @ 0.000008895 0.000030346 -0.000000675 0.000035965 -0.000008254 0.000069470 0.000032040 0.000021368 -0.000001082 0.000017721 -0.000018258 0.000006339 0.000012255 -0.000005392 0.000013360 0.000013732 0.000006742 0.000005255 -0.000018647 0.000009347 -0.000014913 -0.000003501 0.000000204 -0.000006975 0.000015489 0.000000197 -0.000003456 0.000019624 -0.000021799 -0.000002596 -0.000006421 0.000005087 -0.000023710 -0.000007466 -0.000013135 0.000010609 0.000000179 0.000012594 0.000009831 0.000018842 -0.000001069 -0.000017812 -0.000024664 0.000033938 -0.000067461 -0.000023260 -0.000013402 0.000009444 -0.000004510 -0.000015824 0.000013212 -0.000018048 -0.000006224 0.000006795 -0.000007063 0.000003550 0.000000565 -0.000010519 -0.000000370 -0.000000078 0.000018610 0.000000750 -0.000011310 0.000007861 -0.000001363 0.000004354 -0.000017321 -0.000028861 0.000005199 -0.000022324 -0.000012975 0.000004007 -0.000027632 -0.000027869 -0.000074713 -0.000015590 -0.000004743 -0.000000954 -0.000001983 0.000008658 -0.000004865 -0.000002247 0.000019577 0.000005086 0.000008587 0.000002171 -0.000008706 0.000003285 0.000002322 -0.000005400 -0.000002999 0.000008417 0.000008584 -0.000000389 0.000009559 0.000010127 -0.000005570 0.000006785 -0.000005530 -0.000000268 0.000009422 -0.000005139 0.000000464 -0.000000350 -0.000005634 0.000002771 0.000007612 -0.000005735 0.000002486 0.000001884 0.000007010 -0.000003352 -0.000004286 0.000007430 -0.000005594 -0.000002051 0.000006666 0.000002606 0.000002819 -0.000009697 -0.000006588 -0.000003580 0.000009286 -0.000004471 -0.000014485 -0.000002455 -0.000005346 -0.000004740 0.000005743 0.000002553 0.000012797 0.000012777 0.000000767 0.000012829 0.000013512 -0.000008578 0.000000088 0.000011040 0.000004681 -0.000004546 -0.000014602 0.000033849 0.000010370 0.000022355 -0.000000473 -0.000002807 0.000000921 -0.000001264 -0.000005369 0.000009561 -0.000004247 -0.000010311 0.000002535 -0.000002927 -0.000007372 0.000002423 328.2329999999998 AuxInfo=1/0/N:12,26,25,23,22,20,8,10,13,9,21,16,24,17,14,11,18,6,7,19,15,5,2,4,3,1/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.1/rA:52OO1OOCCCCCCC3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s5;s9;s11s13;s1s2s7;s11;s14;s17;s3s16s18;s17;s18;s20;s1;s4s21s22;s3;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s16;s20;s21;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000250364 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:12,26,25,23,22,20,8,10,13,9,21,16,24,17,14,11,18,6,7,19,15,5,2,4,3,1/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.1/rA:52OO1OOCCCCCCC3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s5;s9;s11s13;s1s2s7;s11;s14;s17;s3s16s18;s17;s18;s20;s1;s4s21s22;s3;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s16;s20;s21;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7528.inp" -scrdir="/scratch/" chk=000250364-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250364 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 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 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 (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| 0.000106 0.000026 0.014196 0.003172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.512064e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2327.0823447843 312 728 312 95 95 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 52 52 52 1.00e+00 60 F C22H26O4 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 0 328.2329999999998 AuxInfo=1/0/N:12,26,25,23,22,20,8,10,13,9,21,16,24,17,14,11,18,6,7,19,15,5,2,4,3,1/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.1/rA:52OO1OOCCCCCCC3CCC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7s8;s6;s5;s9;s11s13;s1s2s7;s11;s14;s17;s3s16s18;s17;s18;s20;s1;s4s21s22;s3;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s16;s20;s21;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4106556 0.0972304 0.0815104 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= 21736 NPrTT= 110370 LenC2= 17887 LenP2D= 55197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.42D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 291 292 292 292 293 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1152.89647422755 -1152.91912220677 -0.022647979218 -1153.17461017537 -0.255487968602 -1152.21115454851 0.963455626860 -1153.23954175534 -1.028387206828 -1153.32910545854 -0.089563703198 -1153.33371338585 -0.004607927314 -1153.33396787199 -0.000254486144 -1153.33405976158 -0.000091889588 -1153.33407592638 -0.000016164799 -1153.33455218647 -0.000476260094 -1153.33456492794 -0.000012741461 -1153.33456096232 0.000003965612 -1153.33456537566 -0.000004413335 -1153.33456555971 -0.000000184047 -1153.33456556298 -0.000000003270 -1153.33456556343 -0.000000000458 -1153.33456556343 0.000000000008 -1153.33456556355 -0.000000000129 -1153.33456556352 0.000000000039 -1153.33456556 20 1.147618842946e+03 -7.343101590259e+03 2.715065836965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 402653184 MDV= 402452531 LenX= 402452531 LenY= 402354746 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652348 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= 710000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 6.64D+02 1.54D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 2.69D+02 2.77D+00. 156 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 1.03D+00 7.97D-02. 156 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 4.82D-04 2.11D-03. 95 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 4.26D-08 1.50D-05. 6 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 3.83D-12 2.33D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.51D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 728 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.903 -18.440 277.289 9.770 4.246 151.631 590.180 -37.359 542.505 25.696 20.932 280.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11774.700S 2018-02-10T17:50:40.000+01:00 -18.80400 -18.78854 -18.78454 -18.75678 -10.02165 -9.95573 -9.95515 -9.94855 -9.94799 -9.94661 -9.91440 -9.91300 -9.90870 -9.90517 -9.90391 -9.90383 -9.90121 -9.90073 -9.89938 -9.89543 -9.89420 -9.89244 -9.89192 -9.88966 -9.88962 -9.87471 -1.00284 -0.96431 -0.95965 -0.92514 -0.79559 -0.77882 -0.74095 -0.71746 -0.69360 -0.68876 -0.67008 -0.66143 -0.64670 -0.63945 -0.62879 -0.61315 -0.60445 -0.56234 -0.55190 -0.54129 -0.53399 -0.50762 -0.49175 -0.47951 -0.47316 -0.45739 -0.45264 -0.43789 -0.43377 -0.42303 -0.42175 -0.41344 -0.40985 -0.40702 -0.40480 -0.39817 -0.39689 -0.38725 -0.38109 -0.37609 -0.36644 -0.36142 -0.35981 -0.35348 -0.34967 -0.34305 -0.34170 -0.33722 -0.33115 -0.31900 -0.31584 -0.31103 -0.30593 -0.29979 -0.29824 -0.29338 -0.28363 -0.28035 -0.27474 -0.27285 -0.26944 -0.26512 -0.25433 -0.25337 -0.24017 -0.22287 -0.21945 -0.19664 -0.16214 -0.05873 -0.04489 -0.02600 0.01011 0.04216 0.04667 0.04910 0.05798 0.07676 0.08135 0.08834 0.09216 0.09435 0.09609 0.10476 0.10557 0.11647 0.12403 0.12999 0.13088 0.13690 0.14238 0.14726 0.14946 0.15346 0.15953 0.16115 0.16315 0.16514 0.16847 0.17058 0.17215 0.17738 0.18019 0.18287 0.18462 0.19084 0.19492 0.19730 0.19837 0.20761 0.21290 0.21550 0.22385 0.22927 0.23190 0.23556 0.23834 0.24162 0.24445 0.25035 0.25462 0.25949 0.26067 0.26623 0.26777 0.27496 0.28218 0.29017 0.29123 0.29212 0.29453 0.30164 0.30846 0.31300 0.31810 0.32060 0.32689 0.33155 0.33729 0.33971 0.34367 0.34991 0.35674 0.36190 0.37168 0.37403 0.37824 0.38201 0.39245 0.39380 0.40124 0.40449 0.40679 0.41313 0.41871 0.42524 0.42891 0.43350 0.43911 0.44415 0.44886 0.45728 0.46658 0.46704 0.47293 0.48021 0.48866 0.49771 0.50575 0.50919 0.52428 0.53112 0.53668 0.54489 0.55315 0.55733 0.57217 0.58332 0.58593 0.59590 0.60658 0.61304 0.62590 0.64307 0.64544 0.65076 0.66922 0.68224 0.69977 0.70430 0.71837 0.73485 0.75753 0.76551 0.78117 0.79221 0.79537 0.80279 0.81607 0.82112 0.83280 0.83814 0.84875 0.86240 0.86712 0.87419 0.90011 0.91386 0.92216 0.93735 0.94399 0.96784 0.97345 0.99317 0.99975 1.00758 1.00921 1.02440 1.03538 1.03859 1.04621 1.04789 1.05390 1.05646 1.06147 1.07786 1.08397 1.08954 1.09648 1.10071 1.10888 1.12278 1.14248 1.15055 1.16135 1.17391 1.18806 1.19957 1.20939 1.21372 1.22940 1.24412 1.26231 1.26894 1.28324 1.29097 1.31646 1.34463 1.36975 1.38941 1.40647 1.43723 1.49498 1.53383 1.54179 1.61885 1.71446 1.77327 1.79613 1.82193 22.30800 22.46028 22.49825 22.51015 22.51661 22.51818 22.55364 22.57848 22.60606 22.63733 22.64942 22.65847 22.66702 22.68728 22.71199 22.72502 22.73116 22.75607 22.75965 22.79582 22.80146 22.85868 41.51864 41.56657 41.57035 41.57092 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 O O O O C 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 -0.270738 -0.239099 -0.259539 -0.264529 0.365769 -0.237179 -0.249280 -0.501834 -0.529554 -0.479997 0.335210 -0.822000 -0.549637 0.044576 0.160365 -0.677882 0.297123 0.248824 0.116850 -0.418205 -0.559978 -0.387252 -0.505577 0.338267 -0.530215 -0.537039 0.221650 0.268274 0.192724 0.237286 0.209311 0.237553 0.256175 0.214497 0.251899 0.242516 0.216857 0.221799 0.229392 0.251879 0.248112 0.298091 0.237956 0.241547 0.238733 0.231761 0.243420 0.220885 0.219668 0.218025 0.218156 0.244382 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 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.270738 -0.239099 -0.259539 -0.264529 0.365769 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