Gaussian 09 GINC-KIMIK2023 CBGUSER 000109956 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.2634999999998 0 1 AuxInfo=1/0/N:8,9,10,6,7,25,23,24,19,17,21,22,18,12,15,11,3,13,5,20,14,16,4,2,1/E:(1,2,3)(4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:54NCCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s4;s4;s5;s5;s11;s13;s12s14;s1s14;s13;s16;s17s18;s1;s20;s20;s21;s22;s23s24;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s15;s17;s18;s19;s1;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6618.inp" -scrdir="/scratch/" chk=000109956.chk nprocshared=4 mem=7GB #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 000109956 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 14 12 12 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 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 16 20 49 3 5 6 7 4 26 27 8 9 10 11 12 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 13 43 15 44 14 17 15 16 45 18 19 46 19 47 48 21 22 23 50 24 51 25 52 25 53 54 1.4166 1.4042 1.0155 1.5718 1.542 1.5565 1.5434 1.5643 1.1006 1.1 1.549 1.541 1.5334 1.3705 1.3671 1.0954 1.0971 1.0969 1.0975 1.0969 1.0905 1.0959 1.096 1.0961 1.0951 1.0967 1.0926 1.0975 1.094 1.0909 1.4044 1.086 1.3952 1.082 1.4152 1.4044 1.4044 1.4045 1.0869 1.3951 1.3951 1.0881 1.3917 1.0865 1.0861 1.3981 1.3979 1.3949 1.0872 1.3949 1.0868 1.3947 1.086 1.3951 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 20 3 3 3 5 5 6 2 2 2 4 4 26 3 3 3 8 8 9 2 2 11 2 2 2 28 28 29 2 2 2 31 31 32 4 4 4 34 34 35 4 4 4 37 37 38 4 4 4 40 40 41 5 5 13 5 5 15 11 11 14 13 13 15 12 12 14 1 1 14 13 13 19 16 16 19 17 17 18 1 1 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 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 24 24 24 25 25 25 20 49 49 5 6 7 6 7 7 4 26 27 26 27 27 8 9 10 9 10 10 11 12 12 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 13 43 43 15 44 44 14 17 17 15 16 16 14 45 45 14 18 18 19 46 46 19 47 47 18 48 48 21 22 22 23 50 50 24 51 51 25 52 52 25 53 53 24 54 54 132.4441 113.6825 113.4547 113.0161 106.8844 110.483 106.5072 113.7884 105.5539 122.4993 107.3389 107.5643 107.5188 106.3158 104.201 107.086 111.8717 113.9742 106.72 107.6404 109.1876 118.1276 118.1619 123.7104 112.987 111.3209 110.7931 107.4169 106.5998 107.4357 111.4862 110.6892 113.7991 106.4749 107.1777 106.8242 111.0832 111.1793 111.5477 107.811 107.4564 107.575 111.535 111.0033 111.8054 107.4283 108.8031 106.0156 110.3638 111.6185 112.6593 106.4762 105.4929 109.875 118.8564 122.0277 119.1141 118.2019 124.9969 116.8012 119.2747 121.446 119.2793 119.2695 119.2728 121.4577 120.687 117.2068 122.1035 121.58 117.746 120.6741 120.6803 120.5499 118.7698 120.0528 121.9082 118.0151 120.0408 119.9238 120.0342 120.2257 120.212 119.5623 120.2141 120.5656 119.2202 120.22 121.5076 118.2542 120.0074 120.0016 119.9909 119.9958 120.0251 119.9781 120.0004 120.0039 119.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 49 49 16 16 49 49 5 5 5 6 6 6 7 7 7 3 3 6 6 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 26 26 26 27 27 27 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 2 2 12 12 2 2 11 11 5 5 43 43 5 5 44 44 11 11 17 17 11 11 14 14 13 13 16 16 13 13 15 15 1 1 14 14 13 13 46 46 16 16 47 47 1 1 22 22 1 1 21 21 20 20 50 50 20 20 51 51 21 21 52 52 22 22 53 53 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 16 16 16 16 20 20 20 20 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 14 18 14 18 21 22 21 22 4 26 27 4 26 27 4 26 27 11 12 11 12 11 12 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 9 10 8 9 10 8 9 10 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 13 43 13 43 15 44 15 44 14 17 14 17 14 45 14 45 15 16 15 16 19 46 19 46 12 45 12 45 1 18 1 18 19 47 19 47 18 48 18 48 17 48 17 48 23 50 23 50 24 51 24 51 25 52 25 52 25 53 25 53 24 54 24 54 23 54 23 54 150.0413 -29.9552 -38.0291 141.9744 149.9463 -30.0224 -21.9974 158.0339 56.5151 -178.5394 -66.9227 173.3588 -61.6957 49.921 -72.278 52.6675 164.2842 57.0258 -122.9282 -60.0405 120.0056 -175.9068 4.1392 -56.024 -176.9944 63.5159 65.0483 -55.9222 -175.4118 -173.6746 65.3549 -54.1347 -168.7368 -50.4138 69.8976 62.889 -178.788 -58.4766 -53.5353 64.7877 -174.9009 -176.1436 67.2596 -57.2193 58.9918 -57.605 177.9162 -52.1361 -168.7329 66.7883 61.166 -58.8967 -178.9732 -178.8824 61.0549 -59.0216 -61.7771 178.1602 58.0837 43.8684 163.6311 -78.2105 -72.9495 46.8132 164.9716 170.9742 -69.2631 48.8953 -169.4615 -51.2639 72.9114 -50.8529 67.3447 -168.4801 64.6342 -177.1682 -52.993 -179.931 -0.4187 0.0203 179.5325 179.9368 -0.0256 -0.0144 -179.9768 -0.0045 -179.9977 -179.5311 0.4757 -0.0072 -179.4158 179.9582 0.5497 -0.0159 179.9969 179.9775 -0.0097 -179.9822 0.0845 0.0247 -179.9087 0.0219 179.4009 -179.9911 -0.6121 179.9891 -0.0145 0.0021 179.9985 -179.9792 -1.7937 0.0242 178.2097 -0.0153 -179.6115 179.9193 0.323 -0.0093 179.5865 -178.2645 1.3313 -179.9637 -0.0376 0.0052 179.9313 179.9733 -1.6073 0.0043 178.4238 -0.0127 -179.9934 -179.9397 0.0795 -0.0065 179.636 -178.4766 1.1658 0.0106 -179.9043 179.9913 0.0764 -0.001 179.9139 -179.6437 0.2712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 324 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 54 54 54 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= 109423 LenC2= 18116 LenP2D= 55696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.11D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00232 0.00254 0.00293 0.00335 0.00399 0.00744 0.00858 0.01208 0.01514 0.01643 0.01685 0.01908 0.01956 0.02003 0.02006 0.02046 0.02057 0.02094 0.02101 0.02119 0.02136 0.02150 0.02154 0.02156 0.02158 0.02158 0.02163 0.02166 0.02171 0.02184 0.02268 0.02370 0.02403 0.02641 0.03185 0.04190 0.04505 0.04846 0.05222 0.05242 0.05311 0.05314 0.05427 0.05441 0.05464 0.05498 0.05519 0.05581 0.05613 0.06005 0.06253 0.06608 0.10090 0.13398 0.14312 0.14579 0.15083 0.15419 0.15690 0.15808 0.15902 0.15973 0.15976 0.15989 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16009 0.16015 0.16039 0.16066 0.16072 0.16094 0.16127 0.16242 0.16535 0.19674 0.21111 0.21979 0.22049 0.22108 0.22436 0.23245 0.23569 0.23623 0.24341 0.24480 0.24726 0.25076 0.25980 0.27196 0.27489 0.27997 0.28433 0.28641 0.29209 0.30605 0.33280 0.33608 0.33783 0.33959 0.33972 0.34008 0.34022 0.34046 0.34069 0.34104 0.34131 0.34147 0.34208 0.34231 0.34379 0.34655 0.34866 0.34954 0.35071 0.35152 0.35170 0.35206 0.35226 0.35267 0.35271 0.35299 0.35369 0.35886 0.36394 0.38173 0.40241 0.41640 0.41955 0.42097 0.42206 0.43260 0.43785 0.44566 0.45082 0.45305 0.45589 0.45808 0.45967 0.46257 0.46414 0.46439 0.48043 0.48774 0.50469 0.52350 RFO step: Lambda=-2.73248276D-08. 1 2 0.00076709 0.00000024 0.00000017 0.00000003 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 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 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 2.67180 2.67167 1.92925 2.97553 2.93117 2.95951 2.92921 2.96970 2.09978 2.09524 2.94445 2.93974 2.93107 2.65144 2.71019 2.08825 2.08901 2.09113 2.09060 2.08747 2.08533 2.09098 2.09219 2.09091 2.09234 2.09179 2.08295 2.09200 2.08751 2.08670 2.70503 2.07337 2.64247 2.06727 2.73617 2.71144 2.70422 2.74473 2.07227 2.65814 2.63762 2.07075 2.69360 2.06586 2.07063 2.69245 2.69069 2.66298 2.07451 2.66529 2.06633 2.67363 2.07105 2.67332 2.07147 2.06895 2.25339 2.01869 2.00798 1.96128 1.85255 1.95130 1.86507 1.96005 1.86535 2.14844 1.86021 1.86467 1.86258 1.86733 1.83941 1.85415 1.95501 1.97753 1.87185 1.88945 1.91091 2.10738 2.13206 2.04302 1.94379 1.93246 1.92695 1.88168 1.88626 1.89092 1.93500 1.91601 1.96754 1.87707 1.88369 1.88148 1.93838 1.93953 1.93236 1.88475 1.88322 1.88342 1.93626 1.91914 1.96523 1.87995 1.88406 1.87617 1.91712 1.94529 1.95635 1.88741 1.88061 1.87444 2.14511 2.09684 2.04123 2.12437 2.08999 2.06873 2.08015 2.11556 2.08743 2.05161 2.07967 2.15191 2.12144 2.06436 2.09655 2.06286 2.13505 2.08424 2.09338 2.08165 2.10815 2.10588 2.09313 2.08299 2.11460 2.09694 2.07130 2.06305 2.14701 2.07195 2.10605 2.08447 2.09264 2.09505 2.09553 2.09206 2.10381 2.08345 2.09589 2.11435 2.07669 2.09207 2.07506 2.10391 2.10421 2.73981 -0.45096 -0.49182 2.60061 2.75695 -0.43738 -0.29507 2.79378 1.26687 -2.86032 -0.90034 -2.98360 -0.82760 1.13238 -0.95576 1.20024 -3.12297 0.88889 -2.29487 -1.13630 1.96313 3.10686 -0.07690 -0.98497 -3.07849 1.11063 1.11148 -0.98204 -3.07610 -3.06998 1.11969 -0.97438 -2.93560 -0.86416 1.23359 1.12430 -3.08745 -0.98970 -0.91555 1.15588 -3.02955 -2.85089 1.39377 -0.77862 1.27738 -0.76115 -2.93354 -0.68487 -2.72339 1.38741 1.12719 -0.97133 -3.06416 -3.06252 1.12214 -0.97070 -1.00215 -3.10067 1.08968 0.93445 3.01223 -1.17931 -1.09340 0.98438 3.07603 -3.13977 -1.06199 1.02966 -3.04863 -0.95714 1.14447 -0.99685 1.09465 -3.08693 1.03843 3.12992 -1.05165 3.09410 -0.05047 -0.00742 3.13120 -3.08523 0.07104 0.01567 -3.11124 -0.02027 3.11109 3.12421 -0.02762 0.00440 -3.09334 3.13148 0.03374 0.03909 -3.10429 -3.09244 0.04737 3.13800 -0.00066 -0.01387 3.13065 -0.03187 3.06508 3.11158 -0.07466 3.04713 -0.04676 -0.09635 3.09294 -3.07900 0.01002 0.01285 3.10186 -0.02097 -3.13377 3.11765 0.00485 0.02165 3.13487 -3.06767 0.04555 3.09309 -0.05656 0.00192 3.13546 -3.09837 0.00743 -0.00977 3.09603 0.00956 -3.14122 -3.12394 0.00846 0.00635 3.13475 -3.09952 0.02888 -0.01298 3.13320 3.13787 0.00087 0.00506 -3.14113 -3.12323 0.01377 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00004 -0.00007 0.00001 0.00003 0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00008 0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00004 -0.00005 0.00014 -0.00004 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00043 0.00046 -0.00001 0.00002 -0.00045 -0.00056 -0.00001 -0.00013 -0.00027 -0.00036 -0.00035 -0.00015 -0.00024 -0.00024 -0.00017 -0.00025 -0.00025 -0.00004 0.00035 -0.00006 0.00033 -0.00016 0.00023 -0.00032 -0.00032 -0.00034 -0.00041 -0.00041 -0.00043 -0.00030 -0.00030 -0.00033 0.00013 0.00014 0.00005 0.00032 0.00034 0.00024 0.00012 0.00014 0.00004 0.00018 0.00018 0.00005 0.00027 0.00027 0.00015 0.00019 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0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00028 0.00033 -0.00014 -0.00010 -0.00049 -0.00060 -0.00006 -0.00018 -0.00024 -0.00030 -0.00030 -0.00020 -0.00026 -0.00026 -0.00022 -0.00028 -0.00028 -0.00012 0.00029 -0.00006 0.00035 -0.00017 0.00024 -0.00033 -0.00034 -0.00035 -0.00048 -0.00049 -0.00050 -0.00033 -0.00034 -0.00035 0.00047 0.00048 0.00040 0.00062 0.00063 0.00055 0.00043 0.00044 0.00036 -0.00039 -0.00043 -0.00050 -0.00031 -0.00035 -0.00041 -0.00037 -0.00041 -0.00048 -0.00013 -0.00010 -0.00011 -0.00016 -0.00013 -0.00014 -0.00013 -0.00010 -0.00011 0.00092 0.00090 0.00095 0.00093 0.00092 0.00096 0.00100 0.00098 0.00103 0.00061 0.00052 0.00059 0.00055 0.00046 0.00053 0.00059 0.00050 0.00057 0.00037 0.00034 -0.00002 -0.00005 -0.00037 -0.00033 0.00003 0.00006 0.00002 -0.00004 0.00005 -0.00001 -0.00003 -0.00002 -0.00007 -0.00005 -0.00002 -0.00007 0.00004 -0.00001 0.00010 0.00010 0.00003 0.00004 0.00002 0.00001 0.00008 0.00007 0.00002 -0.00002 -0.00004 -0.00008 -0.00001 0.00001 0.00003 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00011 -0.00010 0.00000 0.00001 0.00009 0.00010 -0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 2.67181 2.67169 1.92926 2.97552 2.93115 2.95951 2.92918 2.96971 2.09979 2.09526 2.94449 2.93973 2.93111 2.65144 2.71020 2.08826 2.08902 2.09114 2.09061 2.08749 2.08532 2.09099 2.09221 2.09092 2.09235 2.09180 2.08299 2.09202 2.08753 2.08671 2.70505 2.07338 2.64247 2.06727 2.73617 2.71145 2.70426 2.74473 2.07228 2.65815 2.63762 2.07076 2.69363 2.06586 2.07064 2.69244 2.69072 2.66301 2.07451 2.66529 2.06634 2.67363 2.07106 2.67336 2.07147 2.06896 2.25332 2.01869 2.00801 1.96111 1.85251 1.95132 1.86519 1.96012 1.86534 2.14845 1.86014 1.86464 1.86258 1.86739 1.83945 1.85413 1.95497 1.97759 1.87191 1.88935 1.91095 2.10731 2.13213 2.04304 1.94383 1.93247 1.92693 1.88166 1.88623 1.89093 1.93503 1.91596 1.96758 1.87709 1.88371 1.88143 1.93838 1.93952 1.93238 1.88473 1.88323 1.88342 1.93622 1.91916 1.96524 1.87995 1.88405 1.87618 1.91709 1.94525 1.95645 1.88737 1.88058 1.87445 2.14511 2.09682 2.04125 2.12436 2.08998 2.06875 2.08014 2.11556 2.08744 2.05162 2.07967 2.15189 2.12144 2.06440 2.09652 2.06284 2.13508 2.08424 2.09337 2.08166 2.10816 2.10588 2.09314 2.08298 2.11461 2.09693 2.07130 2.06310 2.14694 2.07197 2.10604 2.08448 2.09264 2.09505 2.09550 2.09209 2.10382 2.08344 2.09589 2.11434 2.07672 2.09206 2.07507 2.10391 2.10420 2.74009 -0.45063 -0.49196 2.60051 2.75646 -0.43798 -0.29514 2.79361 1.26663 -2.86062 -0.90064 -2.98380 -0.82786 1.13212 -0.95598 1.19996 -3.12325 0.88878 -2.29457 -1.13636 1.96347 3.10669 -0.07666 -0.98530 -3.07883 1.11028 1.11100 -0.98253 -3.07660 -3.07031 1.11934 -0.97473 -2.93512 -0.86367 1.23399 1.12492 -3.08682 -0.98915 -0.91512 1.15633 -3.02919 -2.85128 1.39334 -0.77911 1.27707 -0.76150 -2.93395 -0.68524 -2.72381 1.38692 1.12706 -0.97143 -3.06427 -3.06268 1.12201 -0.97083 -1.00228 -3.10078 1.08957 0.93537 3.01313 -1.17836 -1.09247 0.98530 3.07699 -3.13877 -1.06101 1.03068 -3.04803 -0.95662 1.14506 -0.99630 1.09511 -3.08640 1.03902 3.13042 -1.05108 3.09447 -0.05013 -0.00744 3.13115 -3.08560 0.07071 0.01569 -3.11118 -0.02025 3.11104 3.12426 -0.02763 0.00437 -3.09336 3.13142 0.03369 0.03907 -3.10436 -3.09240 0.04736 3.13809 -0.00056 -0.01384 3.13069 -0.03185 3.06509 3.11166 -0.07459 3.04715 -0.04678 -0.09639 3.09286 -3.07901 0.01003 0.01288 3.10192 -0.02099 -3.13379 3.11762 0.00481 0.02164 3.13486 -3.06770 0.04552 3.09298 -0.05666 0.00191 3.13547 -3.09828 0.00752 -0.00979 3.09601 0.00959 -3.14122 -3.12393 0.00845 0.00638 3.13477 -3.09950 0.02889 -0.01300 3.13320 3.13788 0.00089 0.00505 -3.14115 -3.12322 0.01377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.004693 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.696493e-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 R56 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 16 20 49 3 5 6 7 4 26 27 8 9 10 11 12 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 13 43 15 44 14 17 15 16 45 18 19 46 19 47 48 21 22 23 50 24 51 25 52 25 53 54 1.4139 1.4138 1.0209 1.5746 1.5511 1.5661 1.5501 1.5715 1.1112 1.1088 1.5581 1.5556 1.5511 1.4031 1.4342 1.1051 1.1055 1.1066 1.1063 1.1046 1.1035 1.1065 1.1071 1.1065 1.1072 1.1069 1.1022 1.107 1.1047 1.1042 1.4314 1.0972 1.3983 1.094 1.4479 1.4348 1.431 1.4524 1.0966 1.4066 1.3958 1.0958 1.4254 1.0932 1.0957 1.4248 1.4239 1.4092 1.0978 1.4104 1.0935 1.4148 1.096 1.4147 1.0962 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 20 3 3 3 5 5 6 2 2 2 4 4 26 3 3 3 8 8 9 2 2 11 2 2 2 28 28 29 2 2 2 31 31 32 4 4 4 34 34 35 4 4 4 37 37 38 4 4 4 40 40 41 5 5 13 5 5 15 11 11 14 13 13 15 12 12 14 1 1 14 13 13 19 16 16 19 17 17 18 1 1 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 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 24 24 24 25 25 25 20 49 49 5 6 7 6 7 7 4 26 27 26 27 27 8 9 10 9 10 10 11 12 12 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 13 43 43 15 44 44 14 17 17 15 16 16 14 45 45 14 18 18 19 46 46 19 47 47 18 48 48 21 22 22 23 50 50 24 51 51 25 52 52 25 53 53 24 54 54 129.1097 115.6622 115.0488 112.3728 106.1431 111.8014 106.8604 112.3025 106.8769 123.0963 106.5822 106.8379 106.7181 106.99 105.3905 106.2351 112.0139 113.3044 107.2491 108.2577 109.4872 120.744 122.1578 117.0565 111.3712 110.7219 110.4062 107.8122 108.0745 108.3416 110.8676 109.7792 112.7318 107.548 107.9275 107.801 111.0608 111.1268 110.7163 107.9883 107.9007 107.912 110.9393 109.9584 112.5991 107.7135 107.9487 107.4963 109.8426 111.4572 112.0903 108.1404 107.7509 107.3972 122.9059 120.1402 116.9537 121.7175 119.7478 118.5295 119.1837 121.2127 119.6011 117.5487 119.1561 123.2952 121.5497 118.2793 120.1232 118.1932 122.3294 119.4181 119.9419 119.2698 120.7881 120.6582 119.9275 119.3466 121.1577 120.1456 118.6767 118.2042 123.0146 118.7141 120.668 119.4311 119.8993 120.0374 120.0649 119.8659 120.5397 119.3726 120.0856 121.1434 118.9857 119.8666 118.8922 120.545 120.5624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 49 49 16 16 49 49 5 5 5 6 6 6 7 7 7 3 3 6 6 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 26 26 26 27 27 27 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 2 2 12 12 2 2 11 11 5 5 43 43 5 5 44 44 11 11 17 17 11 11 14 14 13 13 16 16 13 13 15 15 1 1 14 14 13 13 46 46 16 16 47 47 1 1 22 22 1 1 21 21 20 20 50 50 20 20 51 51 21 21 52 52 22 22 53 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 16 16 16 16 20 20 20 20 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 14 18 14 18 21 22 21 22 4 26 27 4 26 27 4 26 27 11 12 11 12 11 12 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 9 10 8 9 10 8 9 10 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 13 43 13 43 15 44 15 44 14 17 14 17 14 45 14 45 15 16 15 16 19 46 19 46 12 45 12 45 1 18 1 18 19 47 19 47 18 48 18 48 17 48 17 48 23 50 23 50 24 51 24 51 25 52 25 52 25 53 25 53 24 54 24 54 23 54 23 156.9793 -25.8379 -28.1791 149.0038 157.9615 -25.0602 -16.9064 160.072 72.5866 -163.8842 -51.5855 -170.9474 -47.4181 64.8805 -54.7609 68.7684 -178.9329 50.9298 -131.4861 -65.1053 112.4788 178.0099 -4.406 -56.4346 -176.3844 63.6347 63.6831 -56.2667 -176.2477 -175.8968 64.1533 -55.8276 -168.1972 -49.5126 70.6796 64.4175 -176.8978 -56.7056 -52.4574 66.2273 -173.5806 -163.3439 79.8572 -44.6114 73.1882 -43.6107 -168.0792 -39.2401 -156.039 79.4925 64.5834 -55.6532 -175.5637 -175.4696 64.2937 -55.6167 -57.4189 -177.6555 62.434 53.5398 172.588 -67.5697 -62.6472 56.401 176.2434 -179.8957 -60.8474 58.9949 -174.6739 -54.8402 65.5731 -57.1151 62.7186 -176.8681 59.4977 179.3314 -60.2553 177.2786 -2.8918 -0.4249 179.4047 -176.7709 4.0703 0.8976 -178.2611 -1.1613 178.2522 179.004 -1.5825 0.2521 -177.2355 179.4207 1.9332 2.2394 -177.8626 -177.1838 2.7142 179.7939 -0.0381 -0.7949 179.3731 -1.826 175.6159 178.2806 -4.2775 174.5879 -2.6793 -5.5204 177.2124 -176.4134 0.5742 0.736 177.7237 -1.2014 -179.5517 178.6281 0.2777 1.2405 179.6145 -175.7645 2.6095 177.221 -3.2404 0.1099 179.6485 -177.5236 0.4256 -0.5598 177.3893 0.5478 -179.9787 -178.9886 0.4849 0.3638 179.6082 -177.5894 1.6549 -0.7436 179.5193 179.7867 0.0496 0.2897 -179.9732 -178.9481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2634999999998 AuxInfo=1/0/N:8,9,10,6,7,25,23,24,19,17,21,22,18,12,15,11,3,13,5,20,14,16,4,2,1/E:(1,2,3)(4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:54NCCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s4;s4;s5;s5;s11;s13;s12s14;s1s14;s13;s16;s17s18;s1;s20;s20;s21;s22;s23s24;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s15;s17;s18;s19;s1;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4547302 0.0957641 0.0942991 -9.90448 -9.90254 -9.89988 -9.89938 -9.89841 -9.89742 -9.89733 -9.89573 -9.89248 -9.89240 -9.89054 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.7801 0.1699 -0.8228 1.1465 -142.8322 -153.5832 -142.8795 2.1557 -1.0466 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IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 294 295 295 295 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 109423 LenC2= 17755 LenP2D= 54331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.31D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 291 292 292 293 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -984.783871105131 -984.943458013662 -0.159586908531 -985.231952759854 -0.288494746192 -984.447760544649 0.784192215205 -985.233484326438 -0.785723781789 -985.329548512159 -0.096064185721 -985.330017095905 -0.000468583746 -985.330143586381 -0.000126490475 -985.330154515276 -0.000010928895 -985.330061094850 0.000093420426 -985.330078400148 -0.000017305298 -985.330074733190 0.000003666958 -985.330078970395 -0.000004237205 -985.330079104717 -0.000000134322 -985.330079108392 -0.000000003675 -985.330079108694 -0.000000000302 -985.330079108676 0.000000000018 -985.330079108708 -0.000000000032 -985.330079109 18 9.814624509663e+02 -6.491504623391e+03 2.422397460527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 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. -3.06925914e-01 6.68372679e-02 -3.23709367e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 7 6 6 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 1 1 1 -0.013373629 0.003481898 -0.022188676 -0.009861664 -0.004506679 0.000295649 0.006691882 0.000309585 0.002749496 -0.005920117 0.004039723 -0.000668272 -0.071583128 -0.002195817 0.001398658 -0.004306330 -0.000798190 -0.000489572 0.000921334 0.000474967 -0.002257247 -0.000995780 -0.004397217 -0.001534597 0.001537471 0.002944458 -0.000253061 0.001929002 0.003632993 0.004590354 0.007112578 -0.006090356 0.003980480 0.050383066 0.017053533 -0.014885605 -0.005021101 -0.010616671 0.007416167 0.002712950 0.010620656 -0.011643606 -0.007988042 0.012671749 -0.013839993 0.046753041 0.001859304 0.012885486 0.007378829 -0.015796427 0.017068476 0.011467173 0.001482119 0.000284542 -0.017481839 -0.009187047 0.009027895 -0.018347003 -0.013818670 0.008111404 0.003652615 0.000835433 -0.014844046 0.000138052 0.002731823 0.019144870 0.003227359 0.002418450 -0.006310537 -0.000870749 0.000329851 0.005964772 0.016747832 0.005374466 0.004412757 -0.005745681 0.001724811 -0.003520791 0.002604906 -0.005968558 0.004250368 0.002054475 -0.003376672 0.005277938 0.003807083 -0.000400161 -0.004270159 -0.006906187 0.001284665 -0.001645749 0.003217873 -0.003066374 -0.004788209 -0.005737459 -0.000858907 0.001502418 0.002440766 0.006682587 0.002056908 0.000829838 -0.006299475 0.003809661 -0.007069278 -0.000341432 -0.002062695 0.002100815 0.005389249 0.002566046 -0.005775256 -0.000244574 -0.004015226 -0.000424719 0.004062695 0.005841684 0.004408748 0.001069156 -0.006490788 -0.002272970 0.005750380 0.005228788 0.003529247 -0.006187195 0.000711888 0.005438790 -0.003000964 -0.006247053 -0.003742080 -0.002809155 0.002267423 -0.007581386 0.002575174 -0.002833160 0.006790053 0.002976445 -0.000102202 -0.005686055 -0.001987960 0.001376759 0.005905175 0.003264347 -0.002404527 0.002290237 -0.004401517 0.003943509 -0.001429046 0.002200491 -0.006664128 -0.002721928 -0.002704738 -0.006089249 -0.006066745 -0.002233537 0.000906615 0.004155204 0.000687448 -0.004954540 0.000567100 0.001399169 0.006321653 0.006114674 0.001960670 0.001611023 0.071583128 0.010173465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -985.355096651583 -985.355111757867 -0.000015106284 -985.355111634266 0.000000123600 -985.355111798280 -0.000000164014 -985.355111804501 -0.000000006220 -985.355111807096 -0.000000002596 -985.355111807222 -0.000000000126 -985.355111807211 0.000000000010 -985.355111807 8 9.799562091888e+02 -6.399368517494e+03 2.377140165183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.026687 -9.950785 -9.949417 -9.919040 -9.914021 -9.912748 -9.910194 -9.907532 -9.906428 -9.905411 -9.904206 -9.903571 -9.902383 -9.901018 -9.900001 -9.897717 -9.897429 -9.897207 -9.894796 -9.886960 -9.881968 -9.881782 -9.875111 -9.873918 -9.869074 -0.871458 -0.791292 -0.767721 -0.755110 -0.734400 -0.713932 -0.698258 -0.674145 -0.668950 -0.658203 -0.640364 -0.619757 -0.605549 -0.604638 -0.601500 -0.570070 -0.564317 -0.554015 -0.545572 -0.519593 -0.502916 -0.483751 -0.474476 -0.467780 -0.448831 -0.441875 -0.428590 -0.419436 -0.406444 -0.399359 -0.396596 -0.389454 -0.386077 -0.383070 -0.379094 -0.376678 -0.371817 -0.363035 -0.361492 -0.354525 -0.346848 -0.341576 -0.336118 -0.332541 -0.330611 -0.328110 -0.322948 -0.314215 -0.309379 -0.307194 -0.304262 -0.302671 -0.296753 -0.293728 -0.281935 -0.280574 -0.274733 -0.268666 -0.261067 -0.256924 -0.241687 -0.224002 -0.214592 -0.201190 -0.161574 -0.067413 -0.037684 -0.035098 -0.026013 0.005234 0.044778 0.062103 0.062423 0.095087 0.096510 0.098780 0.103689 0.106775 0.108409 0.114636 0.116712 0.124310 0.125773 0.130106 0.132430 0.135350 0.138380 0.139572 0.141644 0.143917 0.153467 0.154536 0.157497 0.162197 0.164578 0.167899 0.169947 0.173691 0.177989 0.182155 0.188085 0.192747 0.196436 0.199073 0.202971 0.208783 0.212403 0.213807 0.218785 0.226687 0.228272 0.234876 0.239582 0.241086 0.243288 0.249174 0.256487 0.261485 0.262084 0.267852 0.274435 0.275100 0.285378 0.288562 0.293701 0.297225 0.299679 0.302040 0.305319 0.313888 0.318920 0.322749 0.334436 0.336167 0.340520 0.343527 0.352405 0.355382 0.356537 0.358431 0.363065 0.365158 0.370794 0.376669 0.381883 0.383510 0.388456 0.391571 0.393214 0.395161 0.400608 0.402649 0.403589 0.407216 0.410562 0.413285 0.420271 0.423429 0.426915 0.428997 0.435474 0.447167 0.448253 0.451135 0.454029 0.464781 0.471840 0.477978 0.483249 0.488699 0.493699 0.504879 0.510606 0.516688 0.530947 0.539859 0.553670 0.560254 0.564840 0.574363 0.583661 0.592768 0.598977 0.608007 0.612562 0.620837 0.630260 0.636769 0.653436 0.662314 0.665107 0.672190 0.676995 0.678995 0.689680 0.708457 0.713896 0.733756 0.752026 0.791621 0.813147 0.846778 0.853034 0.871363 0.890794 0.905668 0.912507 0.920575 0.926428 0.939868 0.944610 0.953814 0.965557 0.968834 0.984524 0.989408 0.993577 1.000100 1.006265 1.018395 1.024317 1.032722 1.046161 1.057000 1.060773 1.083124 1.093947 1.107447 1.110184 1.123456 1.132118 1.152407 1.155392 1.162970 1.171366 1.175414 1.183580 1.195612 1.214304 1.215162 1.234303 1.236249 1.263225 1.270243 1.284953 1.297521 1.307186 1.319401 1.335038 1.339307 1.368686 1.412837 1.427688 1.458649 1.487224 1.498819 1.525555 1.540268 22.294399 22.334035 22.497755 22.521500 22.543534 22.558061 22.579943 22.593621 22.617406 22.628428 22.637641 22.650579 22.651657 22.658284 22.670936 22.674814 22.691510 22.710045 22.727582 22.744734 22.773827 22.778346 22.783202 22.819335 31.548905 22.045294 15.957371 15.955740 15.960031 15.952799 15.953112 15.954656 15.961542 15.953838 15.956184 15.956041 15.954999 15.955508 15.953794 15.954803 15.952286 15.956284 15.954260 15.954204 15.957281 15.955740 15.956183 15.956439 15.956410 15.956127 1.844381 1.485037 1.493667 1.432663 1.422744 1.413171 1.613537 1.591262 1.630934 1.656280 1.630344 1.320488 1.353593 1.338041 1.360751 1.568555 1.437023 1.456370 1.504394 1.453031 1.428715 1.268378 1.298649 1.299546 1.366846 1.224091 1.230293 1.331092 1.175575 0.926276 1.152377 1.287515 1.089147 1.338629 1.187786 1.255830 1.216481 1.007330 1.203165 1.059526 1.107137 1.084729 1.209742 1.055842 1.071590 1.103116 1.321644 1.247391 1.070044 1.298069 1.144844 1.292647 1.371431 1.154374 1.363396 1.329716 1.186449 1.275396 1.347204 1.321682 1.188760 1.133538 1.210179 1.289126 1.465616 1.396369 1.426090 1.395865 1.477702 1.546912 1.482650 1.043921 1.460475 1.081497 1.218443 1.114223 1.609626 1.185991 1.228765 1.200564 1.178315 1.290465 1.189550 1.107976 1.274728 1.232120 1.219267 1.192799 1.208431 1.153147 1.283427 1.225516 1.129593 1.079874 1.156330 1.287486 1.221511 1.335736 1.375377 1.202000 1.265252 1.497949 1.236543 1.301183 1.271459 1.152086 1.085438 1.302578 1.285835 1.350348 1.149203 1.272919 1.456511 1.263742 1.438460 1.393891 1.501930 1.438389 1.303948 1.501788 1.426329 1.288959 1.518403 1.254555 1.345241 1.721913 1.351909 1.422292 1.413184 1.613592 1.582464 1.479148 1.404448 1.528286 1.461034 1.545411 1.845051 1.818842 1.515459 1.764869 1.655127 1.848216 1.630360 1.649558 1.809722 1.550597 1.779075 1.810175 1.856126 1.518757 1.645836 1.994673 1.850001 1.587682 1.957565 2.158176 2.085609 1.842415 2.121603 1.987288 2.135287 2.099402 2.170696 2.225147 1.971346 1.985090 1.938982 1.961552 1.865649 1.769518 1.957383 2.016102 1.940425 1.906531 2.165100 1.983998 2.015971 1.976196 2.458169 2.009855 1.854493 2.298681 2.306549 2.151765 2.218188 2.566722 2.633512 2.399522 2.672459 2.172231 1.969593 2.078252 2.859084 2.216206 2.192951 2.632428 2.457477 2.531742 2.260126 2.265130 2.143858 2.495674 2.649782 2.785232 2.721345 2.862205 2.922002 2.623502 2.912225 2.741882 2.837232 2.817017 3.119689 2.901448 2.893337 2.900517 3.027105 2.982550 2.989056 2.899372 2.862285 2.887239 2.929112 2.831000 2.783507 2.897780 2.726446 2.699858 2.800901 2.797422 2.620071 2.663948 2.664523 2.578147 2.717512 2.793285 2.622129 2.694275 2.898239 2.788729 2.811364 2.867061 2.713155 2.715757 2.743306 2.777765 2.799324 2.711115 2.780854 2.729691 2.946093 3.080800 2.891529 2.979550 3.012059 3.188817 3.478337 3.409821 57.409171 57.409301 57.407837 57.411541 57.408395 57.405890 57.408321 57.405626 57.401628 57.401642 57.394119 57.395609 57.401849 57.397998 57.396049 57.397506 57.401223 57.387878 57.399638 57.394464 57.382318 57.400808 57.389788 57.380664 80.070078 9.799562091888D+02 PT12552.600S Tue Aug 1 22:25:00 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15903 0.83122 0.80921 0.76726 0.98015 1.15333 1.00365 0.16559 0.42779 0.22348 1.17439 0.81388 0.72140 0.54979 0.84596 0.85692 0.85717 0.03442 -0.01139 0.01724 1.17436 0.81406 0.72171 0.67651 0.88809 0.87627 0.86998 0.19022 0.13371 0.07209 1.17442 0.81404 0.72622 0.48231 0.85423 0.84517 0.84608 -0.03801 0.00053 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0.22920 0.51851 0.27005 0.51660 0.24204 0.51546 0.21855 0.51660 0.25963 0.49861 0.20107 0.51555 0.26162 0.51538 0.21573 0.51630 0.26034 0.51631 0.26047 0.51581 0.25651 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 N C C 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 H H H -0.520720 0.140214 -0.417009 0.300200 0.539390 -0.721756 -0.780136 -0.731278 -0.728820 -0.717870 -0.669842 -0.450250 0.430395 0.156753 -0.420612 0.301599 -0.501569 -0.420305 -0.243397 0.471650 -0.449920 -0.392681 -0.197928 -0.215373 -0.266884 0.190024 0.193321 0.219836 0.223461 0.208607 0.213192 0.222388 0.213633 0.212255 0.210544 0.211193 0.204977 0.206449 0.231681 0.201180 0.229630 0.218069 0.235410 0.251441 0.211438 0.241357 0.265993 0.223775 0.300316 0.222828 0.268886 0.223359 0.223228 0.227680 0.00000 -3.59503600e-01 1.02636861e-01 -3.76339123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9138 0.2609 -0.9566 1.3483 -141.8207 -154.7860 -143.3400 2.7150 -0.4972 -5.9512 4.8282 -8.1371 3.3089 2.7150 -0.4972 -5.9512 88.5190 -26.1956 -22.7292 2.3110 8.9623 -10.9819 54.2535 -5.6268 11.3489 -5.4067 -14239.2300 -1738.7180 -1681.5567 597.3054 133.6469 281.3187 37.1650 80.2564 50.9013 -2878.0496 -2605.8633 -532.0156 5.2996 23.8056 114.7518 0 -985.3551118 7.598E-9 8.25E-6 3.5896562,-6.0497309,2.4600746,2.0185254,-0.3696797,-4.4246026 C01 [X(C24H29N1)] -0.3595036 0.1026369 -0.3763391 @ -0.000007148 0.000009043 0.000017527 -0.000006317 0.000009726 -0.000021287 0.000007787 -0.000009457 0.000012240 -0.000004307 0.000006432 -0.000016139 -0.000001672 -0.000003590 0.000000310 -0.000003436 0.000009665 0.000000959 0.000014153 -0.000006518 0.000008682 0.000011504 -0.000010671 0.000022004 0.000001892 -0.000021351 0.000016897 -0.000003942 -0.000005303 -0.000001127 -0.000020674 0.000007385 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0.000000808 0.000006432 0.000004909 0.000007084 -0.000014545 -0.000001027 -0.000000498 0.000016279 0.000003340 -0.000010097 0.000009621 0.000007369 0.000007548 0.000012344 -0.000004473 -0.000005532 -0.000006291 -0.000003280 0.000005647 0.000001534 0.000001757 0.000006221 -0.000002393 0.000000469 -0.000008158 -0.000008493 -0.000000495 -0.000005338 -0.000003248 0.000003658 -0.000006397 -0.000005654 -0.000005740 0.000010086 -0.000009112 -0.000001041 0.000009895 -0.000004298 -0.000000291 0.000000221 -0.000000028 0.000000909 0.000009157 -0.000002708 0.000002735 -0.000001295 0.000001135 0.000003672 0.000004949 0.000001261 302.2634999999998 AuxInfo=1/0/N:8,9,10,6,7,25,23,24,19,17,21,22,18,12,15,11,3,13,5,20,14,16,4,2,1/E:(1,2,3)(4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:54NCCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s4;s4;s5;s5;s11;s13;s12s14;s1s14;s13;s16;s17s18;s1;s20;s20;s21;s22;s23s24;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s15;s17;s18;s19;s1;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000109956 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H29N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 302.2634999999998 0 1 AuxInfo=1/0/N:8,9,10,6,7,25,23,24,19,17,21,22,18,12,15,11,3,13,5,20,14,16,4,2,1/E:(1,2,3)(4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:54NCCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s4;s4;s5;s5;s11;s13;s12s14;s1s14;s13;s16;s17s18;s1;s20;s20;s21;s22;s23s24;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s15;s17;s18;s19;s1;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7712.inp" -scrdir="/scratch/" chk=000109956-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000109956 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 14 12 12 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 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 (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| 0.000375 0.000086 0.087022 0.023598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.658037e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2056.9170452228 308 716 308 90 90 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 54 54 54 1.00e+00 60 F C24H29N 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 0 302.2634999999998 AuxInfo=1/0/N:8,9,10,6,7,25,23,24,19,17,21,22,18,12,15,11,3,13,5,20,14,16,4,2,1/E:(1,2,3)(4,5)(7,8)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3/rA:54NCCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s4;s4;s5;s5;s11;s13;s12s14;s1s14;s13;s16;s17s18;s1;s20;s20;s21;s22;s23s24;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s15;s17;s18;s19;s1;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4800264 0.0872788 0.0855865 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= 109423 LenC2= 17755 LenP2D= 54331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.31D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 292 294 294 294 294 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -984.846957265557 -984.988295950621 -0.141338685064 -985.253351180014 -0.265055229393 -984.405815965994 0.847535214019 -985.250677422325 -0.844861456330 -985.354586196281 -0.103908773956 -985.355008657279 -0.000422460998 -985.355139148643 -0.000130491364 -985.355153574119 -0.000014425477 -985.355071434118 0.000082140001 -985.355086527801 -0.000015093683 -985.355082962042 0.000003565759 -985.355087181036 -0.000004218994 -985.355087292465 -0.000000111429 -985.355087295050 -0.000000002585 -985.355087295439 -0.000000000389 -985.355087295483 -0.000000000045 -985.355087295490 -0.000000000006 -985.355087295 18 9.799563278199e+02 -6.399368800609e+03 2.377140340271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 939524096 MDV= 939328447 LenX= 939328447 LenY= 939233142 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523244 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= 690000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 9.47D+02 1.72D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.62D+02 2.70D+00. 162 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 5.98D-01 5.86D-02. 162 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 2.30D-04 1.37D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 2.90D-08 1.19D-05. 6 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 2.61D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.70D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 741 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.405 8.539 260.160 -31.958 8.792 186.224 711.893 19.625 568.097 -75.994 23.094 308.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9463.600S Tue Aug 1 23:04:54 2017 -14.02669 -9.95078 -9.94942 -9.91905 -9.91403 -9.91275 -9.91022 -9.90751 -9.90642 -9.90541 -9.90421 -9.90357 -9.90238 -9.90101 -9.90000 -9.89773 -9.89743 -9.89721 -9.89479 -9.88694 -9.88198 -9.88178 -9.87510 -9.87391 -9.86905 -0.87146 -0.79129 -0.76773 -0.75511 -0.73439 -0.71393 -0.69826 -0.67414 -0.66895 -0.65820 -0.64037 -0.61976 -0.60555 -0.60463 -0.60149 -0.57007 -0.56432 -0.55401 -0.54557 -0.51959 -0.50292 -0.48375 -0.47448 -0.46778 -0.44883 -0.44188 -0.42859 -0.41944 -0.40645 -0.39934 -0.39659 -0.38945 -0.38607 -0.38307 -0.37910 -0.37668 -0.37181 -0.36303 -0.36149 -0.35453 -0.34685 -0.34157 -0.33612 -0.33254 -0.33061 -0.32811 -0.32295 -0.31421 -0.30937 -0.30719 -0.30426 -0.30267 -0.29675 -0.29373 -0.28193 -0.28058 -0.27473 -0.26866 -0.26106 -0.25692 -0.24169 -0.22400 -0.21460 -0.20119 -0.16158 -0.06741 -0.03769 -0.03510 -0.02601 0.00524 0.04477 0.06211 0.06242 0.09509 0.09650 0.09878 0.10369 0.10677 0.10840 0.11465 0.11671 0.12430 0.12577 0.13011 0.13243 0.13535 0.13839 0.13958 0.14164 0.14392 0.15348 0.15454 0.15750 0.16220 0.16457 0.16790 0.16995 0.17369 0.17799 0.18215 0.18808 0.19274 0.19644 0.19908 0.20297 0.20879 0.21239 0.21380 0.21879 0.22669 0.22828 0.23488 0.23957 0.24108 0.24328 0.24917 0.25649 0.26148 0.26209 0.26784 0.27442 0.27509 0.28537 0.28860 0.29371 0.29722 0.29967 0.30204 0.30532 0.31389 0.31894 0.32278 0.33444 0.33617 0.34051 0.34352 0.35240 0.35538 0.35655 0.35845 0.36305 0.36518 0.37079 0.37668 0.38186 0.38353 0.38844 0.39157 0.39323 0.39516 0.40062 0.40267 0.40358 0.40722 0.41057 0.41329 0.42027 0.42343 0.42691 0.42901 0.43546 0.44717 0.44826 0.45114 0.45402 0.46479 0.47183 0.47797 0.48326 0.48866 0.49370 0.50490 0.51059 0.51669 0.53095 0.53987 0.55366 0.56026 0.56482 0.57438 0.58368 0.59279 0.59897 0.60803 0.61256 0.62084 0.63026 0.63676 0.65342 0.66228 0.66509 0.67217 0.67700 0.67902 0.68963 0.70845 0.71389 0.73377 0.75204 0.79162 0.81317 0.84677 0.85302 0.87138 0.89079 0.90567 0.91251 0.92056 0.92643 0.93987 0.94459 0.95384 0.96555 0.96882 0.98453 0.98937 0.99357 1.00009 1.00626 1.01843 1.02433 1.03274 1.04618 1.05701 1.06077 1.08311 1.09393 1.10745 1.11017 1.12344 1.13212 1.15240 1.15539 1.16297 1.17136 1.17539 1.18359 1.19561 1.21431 1.21515 1.23432 1.23625 1.26323 1.27025 1.28496 1.29751 1.30719 1.31940 1.33505 1.33930 1.36867 1.41285 1.42770 1.45865 1.48723 1.49881 1.52554 1.54028 22.29440 22.33403 22.49775 22.52151 22.54353 22.55806 22.57994 22.59362 22.61740 22.62842 22.63764 22.65058 22.65166 22.65830 22.67094 22.67482 22.69151 22.71006 22.72758 22.74473 22.77383 22.77834 22.78320 22.81933 31.54891 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 N C C 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 H H H -0.520642 0.139808 -0.417225 0.301117 0.539312 -0.721582 -0.780079 -0.731442 -0.729144 -0.718075 -0.669646 -0.450416 0.430491 0.156651 -0.420475 0.301592 -0.501444 -0.420368 -0.243458 0.471528 -0.449908 -0.392582 -0.197894 -0.215432 -0.266872 0.190044 0.193344 0.219814 0.223459 0.208585 0.213214 0.222392 0.213623 0.212276 0.210583 0.211197 0.205016 0.206478 0.231714 0.201149 0.229633 0.218049 0.235438 0.251466 0.211400 0.241298 0.265974 0.223800 0.300306 0.222828 0.268836 0.223365 0.223234 0.227671 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 N C C C C C C C C C C C C C C C C C C C C C C C C -0.220337 0.139808 -0.033837 0.301117 0.539312 -0.069724 -0.130850 -0.097386 -0.085936 -0.069244 -0.434208 -0.198950 0.430491 0.156651 -0.209075 0.301592 -0.260147 -0.154394 -0.019657 0.471528 -0.227079 -0.123746 0.025471 0.007802 -0.039201 0.00000 3.58885851e-01 -3.47933283e-01 -1.77437019e-01 4.35404841e+02 8.53916444e+00 2.60160450e+02 -3.19577110e+01 8.79238915e+00 1.86223632e+02 -15.0423 -3.5733 -0.0002 0.0005 0.0007 5.0091 15.5051 28.9371 38.4613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4405 28.7172 38.4189 46.8119 51.5863 72.7304 105.7607 142.5122 153.4627 172.5750 176.7319 205.1179 208.1595 234.0624 240.7336 245.9786 255.0485 272.1456 277.6759 281.7688 298.5115 314.7493 333.0460 352.9992 355.8921 372.8882 391.4247 408.4441 409.4751 420.4955 438.8570 461.9744 487.1591 494.5209 512.3219 516.6506 521.8759 551.7684 577.9440 599.8444 615.0757 621.9416 670.6752 673.1255 693.0312 735.8423 747.0357 762.1244 770.7785 796.3634 803.2362 811.5223 827.8217 830.8219 849.7630 866.4891 878.2764 897.3968 900.8800 916.8485 919.4065 926.3989 933.0021 937.3504 942.5439 961.7532 963.4447 972.5637 977.6721 982.1807 984.1137 1003.7742 1020.9088 1022.0658 1031.0609 1041.6122 1078.7122 1093.4395 1104.6763 1124.8627 1159.4106 1170.3536 1177.3218 1184.9172 1191.3371 1196.8699 1217.4437 1229.9623 1240.6382 1249.4931 1261.5656 1280.7729 1297.2294 1319.7762 1324.0448 1341.0610 1349.1591 1371.3166 1374.6996 1376.7436 1379.0603 1387.9704 1396.9962 1402.6894 1417.0205 1436.3157 1443.7010 1453.8036 1458.4063 1459.6310 1461.9691 1464.7859 1468.9499 1471.2079 1479.1548 1481.6194 1487.2556 1487.5128 1496.8006 1499.5783 1502.4571 1529.1925 1583.1435 1594.1302 1599.1490 1617.2704 1632.2549 2952.7423 2961.7832 2969.7296 2970.0818 2975.7700 2979.2414 3010.8314 3053.5502 3059.3361 3061.4612 3065.6381 3067.5759 3068.4073 3076.3437 3080.9086 3084.7462 3093.8309 3111.3470 3116.5048 3118.6723 3125.6292 3128.3922 3140.3311 3146.6547 3159.6278 3159.9172 3167.7591 3172.7016 3541.5225 4.2964 3.7171 3.7900 4.2248 3.1217 4.1990 4.2264 4.3197 3.4299 1.9381 3.5586 2.7899 1.3183 3.7986 1.1500 1.3424 3.5513 1.4569 2.1410 1.6509 2.3278 3.2407 3.5064 1.2950 2.0695 2.3657 2.5842 2.8627 2.0333 2.7666 2.6656 2.0469 2.3655 2.6288 3.0324 2.4357 3.9843 3.1330 6.4874 4.5540 5.8279 4.9474 3.5109 3.2975 2.1009 3.5032 2.1609 1.8024 2.5846 3.7554 2.4056 2.2651 1.5226 1.7842 3.0076 2.1854 1.4093 2.2996 1.5276 1.7947 1.9207 1.6043 1.6425 1.3214 1.6285 1.3711 1.3708 1.3453 1.7131 5.2671 1.3231 1.3092 1.7005 1.8975 1.4153 2.9197 1.8094 1.6748 1.8542 2.6046 1.6752 1.0520 1.2640 1.3106 1.3107 2.0581 2.3806 2.1835 2.0710 3.0671 3.1386 1.7464 1.8621 1.8076 1.5448 1.3157 1.7160 1.2887 1.3204 1.2191 2.0168 6.2696 1.2362 1.2096 6.5177 2.9188 2.5920 1.1310 1.3439 1.3315 1.0512 1.0485 1.2078 1.0739 1.0590 1.0584 1.6140 1.3112 1.0950 2.2360 1.0785 2.8189 6.9780 5.9492 4.2664 6.2409 6.1833 1.0601 1.0355 1.0364 1.0348 1.0373 1.0368 1.0977 1.0996 1.0994 1.0996 1.0994 1.0982 1.0994 1.0997 1.0992 1.0993 1.0958 1.0878 1.0893 1.0879 1.0859 1.0864 1.0929 1.0943 1.0947 1.0937 1.0980 1.0972 1.0747 0.0003 0.0018 0.0033 0.0055 0.0049 0.0131 0.0279 0.0517 0.0476 0.0340 0.0655 0.0692 0.0337 0.1226 0.0393 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