Gaussian 09 GINC-KIMIK2025 CBGUSER 000134824 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 362.2277999999997 0 1 AuxInfo=1/0/N:28,27,22,23,24,20,15,17,11,10,19,21,26,25,13,18,12,14,9,8,16,7,6,5,4,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,17.3,18.3,23.1,24.1/rA:59OOOOO1O1NCCCCC3C3C3C3CC3CCC3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s8;s9;s10;s11s12;s3s12;s13;s7;s14;s4;s7s18;s15s17;s3s18;s16;s16;s16;s1s5;s2s6;s25;s26;s8;s9;s10;s10;s11;s11;s15;s17;s18;s19;s19;s20;s21;s21;s7;s22;s22;s22;s23;s23;s23;s24;s24;s24;s4;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13281.inp" -scrdir="/scratch/" chk=000134824.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 000134824 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R57 R58 R59 R60 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 22 22 23 23 23 24 24 24 25 26 27 27 27 28 28 28 8 25 9 26 14 21 18 53 25 26 16 19 43 9 10 29 11 30 12 31 32 13 33 34 13 14 15 17 20 35 22 23 24 20 36 19 21 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 27 28 54 55 56 57 58 59 1.4258 1.3657 1.4257 1.3659 1.3648 1.425 1.4305 0.9726 1.2235 1.2236 1.4565 1.4566 1.0198 1.5276 1.5309 1.0983 1.5309 1.0982 1.5104 1.0956 1.0974 1.5104 1.0972 1.0973 1.4062 1.404 1.4039 1.3944 1.3943 1.0875 1.5323 1.5324 1.5333 1.3911 1.0857 1.5306 1.5271 1.096 1.0954 1.0937 1.0862 1.0965 1.0969 1.0967 1.0958 1.0946 1.096 1.0964 1.0964 1.095 1.0965 1.0974 1.4987 1.4986 1.0936 1.0936 1.0916 1.0929 1.0939 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A103 A104 A105 A106 A107 A108 A109 8 9 14 18 16 16 19 1 1 1 9 9 10 2 2 2 8 8 11 8 8 8 12 12 31 9 9 9 13 13 33 10 10 13 11 11 12 3 3 12 13 13 20 7 7 7 22 22 23 14 14 20 4 4 4 19 19 21 7 7 7 18 18 38 15 15 17 3 3 3 18 18 41 16 16 16 44 44 45 16 16 16 47 47 48 16 16 16 50 50 51 1 1 5 2 2 6 25 25 25 54 54 55 26 26 26 57 57 58 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 21 53 19 43 43 9 10 29 10 29 29 8 11 30 11 30 30 12 31 32 31 32 32 13 33 34 33 34 34 13 14 14 12 15 15 12 17 17 20 35 35 22 23 24 23 24 24 20 36 36 19 21 37 21 37 37 18 38 39 38 39 39 17 40 40 18 41 42 41 42 42 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 5 27 27 6 28 28 54 55 56 55 56 56 57 58 59 58 59 59 115.6457 115.6583 116.9419 107.779 110.9533 110.3346 109.5755 110.205 108.9195 109.9841 111.7511 110.1074 105.776 110.2125 108.9096 109.9879 111.7445 110.1077 105.7807 113.6884 108.7118 109.2416 109.5815 107.4261 108.0461 113.6842 109.169 109.3549 108.9637 107.4274 108.0908 121.8637 118.7491 119.3417 121.8553 118.7566 119.3435 120.936 118.3432 120.72 120.7206 120.1801 119.0991 108.5768 108.5925 109.3755 110.0655 110.1002 110.0936 119.9208 122.8099 117.2282 108.1957 108.5623 107.3136 113.3235 109.9167 109.3394 112.0835 112.3191 112.898 105.8242 106.8518 106.3761 119.9344 119.958 120.1053 108.856 107.8205 112.9276 109.1759 108.6573 109.3466 109.7214 111.4686 114.0713 106.7198 105.5458 108.9016 111.1907 111.3306 111.4293 107.4825 107.4805 107.7289 113.5625 111.7774 110.0872 108.4982 105.7711 106.7564 126.2156 109.7299 124.0545 126.1964 109.7436 124.0599 110.4789 109.148 109.646 107.6438 110.2172 109.6728 109.7907 109.3746 109.8129 108.5749 110.6545 108.6009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D150 25 25 25 8 8 26 26 26 9 9 21 21 14 14 14 53 53 53 19 19 19 43 43 43 16 16 16 43 43 43 1 1 1 10 10 10 29 29 29 1 1 1 9 9 9 29 29 29 2 2 2 8 8 8 30 30 30 8 8 31 31 32 32 9 9 33 33 34 34 10 10 14 14 10 10 13 13 11 11 12 12 3 3 12 12 13 13 35 35 7 7 7 23 23 23 24 24 24 7 7 7 22 22 22 24 24 24 7 7 7 22 22 22 23 23 23 14 14 36 36 4 4 4 21 21 21 37 37 37 4 4 4 19 19 19 37 37 37 1 1 1 5 5 5 2 2 2 6 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 26 26 26 26 26 26 8 8 8 25 25 9 9 9 26 26 14 14 21 21 21 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 9 10 29 5 27 8 11 30 6 28 12 17 18 41 42 19 21 37 22 23 24 22 23 24 18 38 39 18 38 39 2 11 30 2 11 30 2 11 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 13 14 13 14 13 14 12 15 12 15 12 15 11 15 11 15 3 17 3 17 20 35 20 35 20 36 20 36 17 40 17 40 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 15 40 15 40 7 38 39 7 38 39 7 38 39 3 41 42 3 41 42 3 41 42 54 55 56 54 55 56 57 58 59 57 58 59 89.9373 -147.1357 -31.6387 -0.0142 179.9752 89.9532 -147.1297 -31.6305 0.0052 179.9744 -150.3026 29.9946 149.2982 -92.3831 28.5342 65.1121 -58.2557 -176.3286 -59.9002 -179.5661 60.2661 178.4631 58.7972 -61.3706 179.5706 -61.439 58.8417 -58.3492 60.6412 -179.078 -175.8756 62.883 -54.363 62.8712 -58.3702 -175.6162 -54.3728 -175.6143 67.1397 -78.0484 44.2961 161.9836 43.9466 166.2911 -76.0214 163.7709 -73.8846 43.8028 -77.996 43.8862 161.9567 43.9974 165.8795 -76.05 163.8213 -74.2966 43.7739 -16.8837 165.5872 -138.7468 43.724 104.1066 -73.4225 -16.9363 165.5094 -138.9323 43.5135 104.1952 -73.3591 3.2497 -179.2101 -179.2355 -1.6952 -0.8806 178.8151 -178.4733 1.2224 178.8357 -1.3379 1.2188 -178.9548 179.4666 1.8646 -0.2369 -177.8388 -0.2332 179.2102 179.9386 -0.618 -167.831 -49.8368 74.0072 -49.0896 68.9046 -167.2513 72.4541 -169.5517 -45.7077 179.3147 59.494 -60.8009 60.5829 -59.2378 -179.5327 -60.9647 179.2146 58.9197 -73.3296 49.8296 168.2977 45.8993 169.0585 -72.4734 167.4262 -69.4146 49.0535 -0.2642 -179.7067 177.4693 -1.9733 -178.3572 58.8934 -54.1886 -57.9175 179.3331 66.2512 64.752 -57.9974 -171.0793 58.8535 -58.6083 -177.7927 -61.378 -178.8399 61.9758 175.6333 58.1715 -61.0129 33.7099 151.8851 -87.9596 -146.3005 -28.1252 92.0301 60.7195 179.7583 -61.1578 -119.3106 -0.2718 118.8122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 329 354 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 59 59 59 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= 26565 NPrTT= 134067 LenC2= 22523 LenP2D= 67514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 4.47D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 135 out of a maximum of 329 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00033 0.00125 0.00281 0.00329 0.00335 0.00367 0.00467 0.00556 0.00574 0.00660 0.00666 0.00810 0.00826 0.01068 0.01116 0.01366 0.01589 0.02056 0.02073 0.02103 0.02170 0.02183 0.02189 0.02514 0.02524 0.02615 0.02799 0.03373 0.03511 0.04054 0.04184 0.04427 0.04520 0.04802 0.04923 0.05097 0.05141 0.05373 0.05430 0.05475 0.05519 0.05544 0.05553 0.05588 0.05665 0.05707 0.05853 0.05898 0.06008 0.06167 0.06543 0.06813 0.07148 0.07215 0.07286 0.07391 0.07508 0.07808 0.08275 0.09119 0.09508 0.09610 0.09883 0.10070 0.11116 0.12220 0.12865 0.12942 0.13324 0.14991 0.15265 0.15522 0.15752 0.15786 0.15864 0.15971 0.15987 0.16001 0.16003 0.16013 0.16032 0.16047 0.16062 0.16071 0.16119 0.16153 0.16262 0.16380 0.16479 0.16659 0.16797 0.17080 0.17767 0.19609 0.19852 0.21094 0.22121 0.22207 0.23293 0.23720 0.24417 0.24505 0.24712 0.25073 0.25633 0.26753 0.27599 0.27895 0.28254 0.28638 0.28908 0.29092 0.29419 0.29858 0.30343 0.30757 0.30808 0.31321 0.31764 0.32428 0.33051 0.33387 0.33697 0.33936 0.33961 0.33977 0.34010 0.34025 0.34065 0.34092 0.34094 0.34096 0.34120 0.34150 0.34161 0.34230 0.34285 0.34303 0.34364 0.34384 0.34405 0.34451 0.34490 0.34562 0.34567 0.34708 0.35038 0.35160 0.35256 0.35349 0.35820 0.36161 0.37543 0.39415 0.41185 0.41856 0.42137 0.44100 0.44633 0.45409 0.46176 0.46526 0.48125 0.50833 0.52769 0.53156 0.54853 0.57299 0.74105 0.89482 RFO step: Lambda=-1.35481562D-08. 1 2 0.00088541 0.00000048 0.00000042 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 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 A103 A104 A105 A106 A107 A108 A109 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 D150 2.83651 2.64793 2.83251 2.65191 2.66120 2.79325 2.78051 1.87665 2.36585 2.36405 2.83838 2.79641 1.94914 2.90261 2.89722 2.08644 2.89975 2.08638 2.87072 2.08422 2.09468 2.87944 2.08737 2.09451 2.67606 2.69073 2.68154 2.66905 2.66012 2.07201 2.92911 2.92648 2.94422 2.67167 2.06607 2.92686 2.89727 2.09095 2.10310 2.08601 2.07025 2.09228 2.09055 2.08971 2.08752 2.08875 2.08739 2.08710 2.09378 2.08861 2.09198 2.09007 2.85787 2.85767 2.08009 2.07976 2.08968 2.08360 2.07765 2.08771 2.03445 2.03061 2.06920 1.86546 2.06690 1.91389 1.93249 1.80653 1.93889 1.88828 1.96046 1.94438 1.92147 1.81045 1.94238 1.88838 1.95474 1.94404 1.92053 1.98606 1.91418 1.87059 1.93208 1.90857 1.84611 2.00023 1.90613 1.86116 1.93735 1.89734 1.85447 2.13295 2.07660 2.07353 2.11243 2.07904 2.09087 2.00576 2.15571 2.12171 2.10466 2.08435 2.09414 1.91084 1.85260 1.96356 1.90585 1.91624 1.91320 2.07355 2.11518 2.09444 1.93109 1.92992 1.82454 1.97006 1.91266 1.88937 1.92654 1.99734 1.90062 1.87031 1.89223 1.87364 2.10187 2.09653 2.08478 1.84213 1.91230 1.91988 1.92424 1.92183 1.94098 1.91645 1.91879 1.95641 1.90204 1.87352 1.89539 1.93310 1.92558 1.93732 1.89809 1.87923 1.88908 1.93924 1.93382 1.93645 1.88827 1.87896 1.88497 2.14912 1.92879 2.20501 2.14767 1.92414 2.21134 1.94085 1.91468 1.90156 1.93112 1.88518 1.88927 1.93026 1.91472 1.91379 1.92401 1.87374 1.90680 2.81672 -1.35890 0.75209 -0.04314 3.07531 2.75484 -1.42345 0.68858 -0.02238 3.11043 -2.99086 0.15320 3.10228 -1.10925 1.02958 1.32801 -0.86785 -2.89757 -1.15481 3.07333 0.98092 2.88805 0.83301 -1.25941 2.81190 -1.35996 0.73654 -1.23968 0.87164 2.96814 -3.08425 1.10242 -1.05683 1.10604 -0.99048 3.13345 -1.05897 3.12770 0.96845 -1.25367 0.92108 2.91729 0.76050 2.93525 -1.35172 2.93818 -1.17026 0.82595 -1.27763 0.90826 2.90532 0.74008 2.92597 -1.36016 2.91247 -1.18483 0.81224 -0.30641 2.85066 -2.47152 0.68555 1.78445 -1.34166 -0.28723 2.89864 -2.45664 0.72922 1.79284 -1.30448 0.06693 -3.11923 -3.09012 0.00690 -0.00306 3.13611 -3.12971 0.00946 3.08254 -0.05091 -0.01534 3.13440 3.12170 -0.01325 -0.01726 3.13098 0.00744 -3.13586 3.14085 -0.00246 -2.99776 -0.90529 1.20465 -0.97634 1.11614 -3.05711 1.12168 -3.06902 -0.95908 3.13725 1.03469 -1.05933 1.07889 -1.02367 -3.11769 -1.02100 -3.12357 1.06560 -1.05358 1.04614 3.13986 1.07910 -3.10436 -1.01064 -3.11052 -1.01080 1.08292 0.00870 -3.13119 -3.13946 0.00384 2.99279 0.80735 -1.20994 -1.11724 2.98051 0.96322 0.98988 -1.19556 3.07034 1.02590 -1.03777 3.09730 -1.14790 3.07162 0.92350 3.01494 0.95127 -1.19684 0.54345 2.68541 -1.53244 -2.62220 -0.48024 1.58509 0.84483 2.97082 -1.21821 -2.30594 -0.17995 1.91420 -0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00006 -0.00009 0.00016 -0.00059 -0.00058 -0.00064 0.00020 0.00031 -0.00005 -0.00003 -0.00004 0.00032 0.00042 0.00017 0.00023 -0.00062 -0.00058 -0.00060 -0.00002 0.00002 0.00001 0.00058 0.00056 0.00058 0.00070 0.00069 0.00071 0.00020 0.00021 0.00023 0.00008 0.00009 0.00011 0.00008 0.00003 0.00000 0.00005 0.00000 -0.00003 0.00012 0.00007 0.00003 -0.00001 -0.00003 0.00000 0.00006 0.00004 0.00006 0.00002 0.00000 0.00003 -0.00009 -0.00010 -0.00011 -0.00009 -0.00010 -0.00011 -0.00004 -0.00005 -0.00006 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00005 0.00016 0.00012 0.00016 0.00013 0.00016 0.00013 -0.00011 -0.00008 -0.00008 -0.00005 0.00007 0.00002 0.00005 -0.00001 0.00010 0.00007 0.00007 0.00004 -0.00001 0.00002 0.00005 0.00007 -0.00002 -0.00003 0.00001 0.00000 0.00087 0.00082 0.00087 0.00088 0.00082 0.00087 0.00087 0.00082 0.00087 0.00028 0.00024 0.00027 0.00027 0.00024 0.00026 0.00026 0.00023 0.00026 0.00006 0.00007 0.00004 0.00007 0.00007 0.00005 0.00008 0.00008 0.00006 -0.00004 -0.00003 -0.00006 -0.00006 -0.00009 -0.00010 -0.00012 -0.00009 -0.00010 -0.00012 -0.00004 -0.00005 -0.00008 0.00016 0.00013 0.00017 0.00015 0.00012 0.00017 0.00010 0.00007 0.00012 0.00189 0.00185 0.00200 0.00200 0.00196 0.00211 0.00164 0.00152 0.00178 0.00174 0.00163 0.00189 2.83639 2.64797 2.83249 2.65200 2.66116 2.79320 2.78051 1.87665 2.36587 2.36405 2.83850 2.79650 1.94918 2.90264 2.89726 2.08645 2.89974 2.08638 2.87072 2.08421 2.09468 2.87944 2.08736 2.09451 2.67606 2.69071 2.68154 2.66904 2.66013 2.07201 2.92914 2.92646 2.94420 2.67168 2.06607 2.92686 2.89729 2.09094 2.10309 2.08601 2.07025 2.09228 2.09056 2.08970 2.08751 2.08874 2.08740 2.08709 2.09377 2.08860 2.09198 2.09008 2.85787 2.85767 2.08011 2.07974 2.08968 2.08363 2.07764 2.08769 2.03442 2.03058 2.06924 1.86543 2.06690 1.91384 1.93244 1.80659 1.93890 1.88828 1.96043 1.94439 1.92142 1.81041 1.94243 1.88831 1.95475 1.94408 1.92052 1.98606 1.91417 1.87057 1.93207 1.90857 1.84614 2.00024 1.90612 1.86115 1.93734 1.89735 1.85447 2.13293 2.07662 2.07353 2.11246 2.07902 2.09087 2.00575 2.15571 2.12172 2.10466 2.08435 2.09414 1.91085 1.85259 1.96356 1.90587 1.91624 1.91318 2.07355 2.11518 2.09444 1.93112 1.92993 1.82447 1.97001 1.91271 1.88941 1.92649 1.99736 1.90062 1.87033 1.89223 1.87365 2.10187 2.09653 2.08478 1.84212 1.91232 1.91990 1.92427 1.92181 1.94095 1.91646 1.91877 1.95645 1.90200 1.87350 1.89542 1.93311 1.92559 1.93732 1.89811 1.87922 1.88905 1.93926 1.93383 1.93645 1.88825 1.87897 1.88495 2.14912 1.92874 2.20507 2.14767 1.92409 2.21139 1.94079 1.91469 1.90162 1.93111 1.88509 1.88936 1.93014 1.91478 1.91384 1.92395 1.87365 1.90696 2.81613 -1.35948 0.75145 -0.04293 3.07563 2.75480 -1.42348 0.68854 -0.02207 3.11085 -2.99069 0.15343 3.10167 -1.10984 1.02898 1.32800 -0.86783 -2.89756 -1.15423 3.07389 0.98150 2.88875 0.83370 -1.25870 2.81210 -1.35975 0.73677 -1.23961 0.87173 2.96825 -3.08416 1.10245 -1.05683 1.10609 -0.99048 3.13342 -1.05885 3.12777 0.96848 -1.25368 0.92105 2.91729 0.76055 2.93529 -1.35166 2.93820 -1.17026 0.82598 -1.27771 0.90816 2.90522 0.73999 2.92586 -1.36027 2.91244 -1.18488 0.81218 -0.30641 2.85063 -2.47151 0.68554 1.78443 -1.34170 -0.28707 2.89876 -2.45648 0.72935 1.79300 -1.30435 0.06682 -3.11931 -3.09020 0.00685 -0.00299 3.13613 -3.12966 0.00946 3.08264 -0.05084 -0.01527 3.13443 3.12169 -0.01323 -0.01721 3.13105 0.00742 -3.13589 3.14086 -0.00245 -2.99689 -0.90447 1.20552 -0.97547 1.11696 -3.05624 1.12256 -3.06821 -0.95822 3.13753 1.03493 -1.05905 1.07916 -1.02343 -3.11742 -1.02074 -3.12333 1.06586 -1.05352 1.04621 3.13990 1.07917 -3.10429 -1.01060 -3.11045 -1.01072 1.08298 0.00866 -3.13122 -3.13952 0.00378 2.99270 0.80726 -1.21006 -1.11733 2.98041 0.96310 0.98983 -1.19561 3.07026 1.02606 -1.03764 3.09747 -1.14774 3.07174 0.92367 3.01505 0.95134 -1.19673 0.54534 2.68726 -1.53045 -2.62019 -0.47828 1.58720 0.84647 2.97234 -1.21643 -2.30420 -0.17833 1.91609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.003816 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.023365e-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 R57 R58 R59 R60 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 22 22 23 23 23 24 24 24 25 26 27 27 27 28 28 28 8 25 9 26 14 21 18 53 25 26 16 19 43 9 10 29 11 30 12 31 32 13 33 34 13 14 15 17 20 35 22 23 24 20 36 19 21 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 27 28 54 55 56 57 58 59 1.501 1.4012 1.4989 1.4033 1.4082 1.4781 1.4714 0.9931 1.252 1.251 1.502 1.4798 1.0314 1.536 1.5331 1.1041 1.5345 1.1041 1.5191 1.1029 1.1085 1.5237 1.1046 1.1084 1.4161 1.4239 1.419 1.4124 1.4077 1.0965 1.55 1.5486 1.558 1.4138 1.0933 1.5488 1.5332 1.1065 1.1129 1.1039 1.0955 1.1072 1.1063 1.1058 1.1047 1.1053 1.1046 1.1044 1.108 1.1052 1.107 1.106 1.5123 1.5122 1.1007 1.1006 1.1058 1.1026 1.0994 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A103 A104 A105 A106 A107 A108 A109 8 9 14 18 16 16 19 1 1 1 9 9 10 2 2 2 8 8 11 8 8 8 12 12 31 9 9 9 13 13 33 10 10 13 11 11 12 3 3 12 13 13 20 7 7 7 22 22 23 14 14 20 4 4 4 19 19 21 7 7 7 18 18 38 15 15 17 3 3 3 18 18 41 16 16 16 44 44 45 16 16 16 47 47 48 16 16 16 50 50 51 1 1 5 2 2 6 25 25 25 54 54 55 26 26 26 57 57 58 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 21 53 19 43 43 9 10 29 10 29 29 8 11 30 11 30 30 12 31 32 31 32 32 13 33 34 33 34 34 13 14 14 12 15 15 12 17 17 20 35 35 22 23 24 23 24 24 20 36 36 19 21 37 21 37 37 18 38 39 38 39 39 17 40 40 18 41 42 41 42 42 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 5 27 27 6 28 28 54 55 56 55 56 56 57 58 59 58 59 59 116.5654 116.3453 118.5564 106.883 118.4245 109.6578 110.7237 103.5063 111.0903 108.1907 112.326 111.4047 110.092 103.7309 111.29 108.1962 111.9986 111.3854 110.038 113.7928 109.6745 107.1767 110.7 109.3528 105.7742 114.6045 109.2131 106.6364 111.0021 108.7096 106.2535 122.2091 118.9804 118.8047 121.0334 119.1203 119.7978 114.9214 123.5133 121.5652 120.5884 119.4245 119.9854 109.4833 106.1459 112.5037 109.1974 109.7926 109.618 118.8054 121.191 120.0024 110.6434 110.5763 104.5386 112.8764 109.5875 108.2532 110.3828 114.4391 108.8977 107.1608 108.4168 107.3516 120.4285 120.1225 119.449 105.5462 109.5666 110.0009 110.2509 110.113 111.2102 109.8044 109.9388 112.094 108.9789 107.3447 108.5976 110.7585 110.3276 111.0002 108.7528 107.6721 108.2363 111.1104 110.8 110.9502 108.1897 107.6567 108.0009 123.1357 110.5116 126.3377 123.0521 110.2451 126.7006 111.2024 109.7031 108.9516 110.6449 108.0126 108.2471 110.5956 109.7054 109.6523 110.2375 107.3572 109.2515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D149 25 25 25 8 8 26 26 26 9 9 21 21 14 14 14 53 53 53 19 19 19 43 43 43 16 16 16 43 43 43 1 1 1 10 10 10 29 29 29 1 1 1 9 9 9 29 29 29 2 2 2 8 8 8 30 30 30 8 8 31 31 32 32 9 9 33 33 34 34 10 10 14 14 10 10 13 13 11 11 12 12 3 3 12 12 13 13 35 35 7 7 7 23 23 23 24 24 24 7 7 7 22 22 22 24 24 24 7 7 7 22 22 22 23 23 23 14 14 36 36 4 4 4 21 21 21 37 37 37 4 4 4 19 19 19 37 37 37 1 1 1 5 5 5 2 2 2 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 26 26 26 26 26 8 8 8 25 25 9 9 9 26 26 14 14 21 21 21 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 9 10 29 5 27 8 11 30 6 28 12 17 18 41 42 19 21 37 22 23 24 22 23 24 18 38 39 18 38 39 2 11 30 2 11 30 2 11 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 13 14 13 14 13 14 12 15 12 15 12 15 11 15 11 15 3 17 3 17 20 35 20 35 20 36 20 36 17 40 17 40 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 15 40 15 40 7 38 39 7 38 39 7 38 39 3 41 42 3 41 42 3 41 42 54 55 56 54 55 56 57 58 59 57 58 161.386 -77.859 43.0913 -2.4715 176.2025 157.8409 -81.5577 39.4525 -1.2824 178.2144 -171.3638 8.7778 177.7478 -63.5555 58.9906 76.0896 -49.7243 -166.0187 -66.1658 176.0889 56.2025 165.473 47.7277 -72.1587 161.1099 -77.92 42.2004 -71.0286 49.9415 170.0619 -176.7143 63.1642 -60.5521 63.3714 -56.75 179.5337 -60.6743 179.2043 55.488 -71.83 52.7741 167.1486 43.5733 168.1774 -77.4481 168.3451 -67.0509 47.3236 -73.2026 52.0394 166.4628 42.4035 167.6455 -77.9311 166.8724 -67.8856 46.5378 -17.5559 163.331 -141.6078 39.2791 102.2417 -76.8714 -16.4568 166.0798 -140.7553 41.7812 102.7223 -74.7411 3.8346 -178.719 -177.0508 0.3956 -0.1755 179.6859 -179.3191 0.5423 176.6165 -2.917 -0.8788 179.5876 178.8601 -0.759 -0.9892 179.3917 0.4265 -179.6718 179.9575 -0.1408 -171.7593 -51.8691 69.0215 -55.9403 63.9499 -175.1596 64.2678 -175.8421 -54.9515 179.7513 59.2834 -60.6949 61.816 -58.652 -178.6302 -58.4993 -178.9672 61.0545 -60.3658 59.9395 179.9008 61.8278 -177.8669 -57.9056 -178.2199 -57.9147 62.0466 0.4984 -179.4039 -179.8778 0.2199 171.4741 46.258 -69.3242 -64.0132 170.7707 55.1885 56.7157 -68.5003 175.9174 58.7798 -59.4598 177.4623 -65.7697 175.9907 52.9129 172.7434 54.5038 -68.574 31.1376 153.8629 -87.8025 -150.2408 -27.5155 90.8191 48.4052 170.2154 -69.7985 -132.1208 -10.3107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.00375 0.00007 0.00001 0.00007 0.00001 0.00001 -0.00002 -0.00666 -0.00782 0.00029 -0.00344 -0.00375 -0.00006 -0.00012 -0.00001 -0.00020 -0.00026 -0.00031 0.00123 0.00579 -0.00477 0.00892 -0.00511 -0.00029 -0.00007 0.00083 0.01814 -0.00156 0.00188 0.00786 -0.01876 -0.00356 0.00141 0.00921 -0.00333 -0.02769 -0.00455 0.01455 0.01743 -0.03448 0.02086 0.00185 -0.06302 -0.00365 0.04163 -0.01854 0.03600 0.00891 0.01763 -0.02246 -0.01355 -0.00174 -0.01091 -0.00756 -0.06086 0.03794 0.01781 -0.07197 -0.03460 0.02551 -0.06544 -0.02576 -0.03092 -0.02109 -0.01271 0.05820 0.00015 -0.00283 0.00348 0.01766 -0.00181 -0.00228 0.01773 -0.00504 -0.02994 -0.02448 -0.00463 -0.00266 -0.01649 0.03269 -0.04030 0.00039 -0.00050 -0.00141 0.00035 0.13048 0.18947 -0.04594 0.01858 -0.06785 0.07205 -0.13465 -0.27684 -0.29371 0.00707 0.10377 -0.34951 0.21570 -0.71051 -0.33579 -0.08289 -0.06592 -0.33064 0.26006 -0.18998 -0.06110 -0.23754 -0.10811 -0.62231 0.17661 -0.12929 0.39888 0.06231 -0.04868 0.15305 0.15047 -0.21336 0.40601 -0.00147 0.51033 -0.83970 -0.44698 -0.30460 -1.22693 0.17733 0.37671 -0.63397 -0.55183 -0.22759 0.08306 -0.08639 -0.17448 -0.05895 0.11406 0.04992 0.21288 -0.21320 -0.19870 -0.06498 -0.03333 0.02377 0.05886 -0.02418 -0.11214 -0.04766 -0.25442 0.26735 0.14604 -0.27947 0.13396 0.08668 -0.02063 0.02823 0.00386 -0.05753 0.00135 -0.11563 0.08422 -0.15330 -0.11613 0.03932 0.07656 0.04106 0.10953 -0.19679 -0.02160 0.14960 0.15305 0.04025 0.14389 0.11967 -0.20392 0.23217 -0.06223 -0.04244 -0.04254 0.01950 0.22576 0.07571 -0.04725 0.13570 0.07044 -0.02194 0.02029 -0.03654 -0.03546 0.13912 -0.13289 0.11742 0.00391 0.08651 0.00771 0.00205 0.13770 -0.09285 -0.07792 -0.30179 -0.29395 0.34051 -0.48632 -0.31138 -0.02693 -0.08499 0.10583 0.07288 -0.19485 0.03918 0.01577 -0.02813 0.01620 0.03678 -0.23019 0.13234 0.01893 -0.02672 -0.03553 0.03018 -0.10795 -0.04327 0.12327 0.03941 -0.06269 -0.01112 -0.15813 -0.12298 0.02969 -0.68896 -0.00334 -0.38216 -0.62462 0.04302 -0.08104 0.13006 0.36136 -0.71705 -0.01314 0.10818 0.04758 -0.01680 -0.02452 0.00309 0.03929 -0.03668 0.03735 -0.10828 0.05211 -0.07538 -0.04204 -0.24899 -0.42032 -0.12721 -0.77160 2.03197 0.51603 0.14705 -0.78234 -0.47678 0.17423 0.18100 -0.01769 0.12828 0.12061 -0.01857 0.20792 0.00648 0.08163 -0.06558 -0.20151 0.23499 0.02892 0.09593 -0.18793 0.00033 0.07025 0.08599 -0.10925 0.14810 0.06805 0.01444 -0.08353 0.11655 -0.01820 -0.10455 0.07724 -0.04965 -0.03946 -0.00036 -0.08653 0.04799 0.01820 0.04126 -0.04396 -0.04631 -0.01688 -0.07743 -0.07450 -0.00071 -0.00720 -0.00136 -0.01076 0.00014 -0.01337 0.01959 -0.12627 0.01793 -0.00001 0.00001 0.00307 0.01062 -0.00419 0.00354 -0.01396 -0.00235 0.00323 -0.00014 -0.00491 -0.00080 -0.00247 0.00493 0.00219 -0.00112 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 2.5906 -1.0593 -2.8269 3.9781 -166.2055 -169.8556 -167.8303 19.2252 -3.0031 -2.0793 1.7582 -1.8918 0.1335 19.2252 -3.0031 -2.0793 32.6573 -35.7018 -24.9716 36.4101 -93.3260 -49.6866 -83.1377 -3.9557 -53.0465 51.6976 -9164.7603 -4361.9732 -2032.2827 312.1730 -121.6209 -61.6180 -4.5763 -121.7742 115.2138 -2446.9113 -1998.5556 -1051.3554 -41.9934 9.7894 73.9590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.2277999999997 AuxInfo=1/0/N:28,27,22,23,24,20,15,17,11,10,19,21,26,25,13,18,12,14,9,8,16,7,6,5,4,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,17.3,18.3,23.1,24.1/rA:59OOOOO1O1NCCCCC3C3C3C3CC3CCC3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s8;s9;s10;s11s12;s3s12;s13;s7;s14;s4;s7s18;s15s17;s3s18;s16;s16;s16;s1s5;s2s6;s25;s26;s8;s9;s10;s10;s11;s11;s15;s17;s18;s19;s19;s20;s21;s21;s7;s22;s22;s22;s23;s23;s23;s24;s24;s24;s4;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2418490 0.1003567 0.0878746 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= 333 333 333 333 333 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 26565 NPrTT= 134067 LenC2= 22071 LenP2D= 65708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 4.68D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 331 331 331 331 331 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1322.55762347816 -1322.55375911277 0.003864365388 -1322.95173760110 -0.397978488336 -1321.72616063226 1.225576968840 -1323.10632449921 -1.380163866945 -1323.21269958957 -0.106375090358 -1323.21615712720 -0.003457537630 -1323.21631038278 -0.000153255587 -1323.21633656353 -0.000026180742 -1323.21634692150 -0.000010357970 -1323.21655759414 -0.000210672640 -1323.21656653070 -0.000008936566 -1323.21656284982 0.000003680880 -1323.21656709697 -0.000004247151 -1323.21656723276 -0.000000135788 -1323.21656723523 -0.000000002474 -1323.21656723533 -0.000000000098 -1323.21656723544 -0.000000000104 -1323.21656723548 -0.000000000045 -1323.21656724 19 1.318830281160e+03 -8.819591285840e+03 3.313075843691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 939524096 MDV= 939284379 LenX= 939284379 LenY= 939166974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01922368e+00 -4.16768915e-01 -1.11220656e+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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012825584 -0.007425028 -0.013899962 0.007583081 -0.019551730 0.001317742 -0.007416988 0.025455020 0.027052892 0.017089834 -0.008935044 0.026336864 -0.027971055 0.004253622 0.028142139 -0.005475705 0.039024095 -0.007352027 -0.013743946 -0.016530678 -0.000688701 -0.002134366 -0.028896017 0.033475485 0.009347604 0.017709776 -0.039237089 -0.000526620 -0.002684138 -0.009148605 0.006760949 -0.004579130 0.007004732 -0.002602344 0.006647308 0.009010945 0.000684548 -0.001983808 -0.001960937 -0.005296666 -0.010612133 -0.019142729 -0.004905715 -0.001451106 -0.006199034 -0.001262435 0.012100797 -0.003985970 0.003685243 -0.013409328 -0.009880059 -0.010425701 0.003004931 -0.011019436 0.007057143 -0.017812990 0.006325754 -0.003381376 -0.002985186 -0.008093365 0.028619251 -0.009497235 -0.002327227 -0.006823433 0.009942792 -0.006764864 -0.001707302 0.001416499 -0.003731174 0.004856949 0.020550620 0.000181254 0.017714259 0.023817311 -0.026749267 -0.016815505 -0.026135495 0.024534491 -0.004123505 0.002242177 -0.009798630 -0.006021439 0.000969180 0.004964046 -0.006946280 0.007298747 0.000800534 -0.004631049 0.006941176 0.006193947 0.003939132 0.002003668 0.004100288 -0.002036899 0.000620355 0.007151596 -0.005260658 -0.000266205 -0.002191861 -0.002182331 0.005928523 -0.003540270 -0.005209388 0.000297508 -0.004237207 0.005317783 -0.000864373 0.003809184 0.005266139 -0.004922625 0.000935699 0.005155512 0.003881417 0.010121827 -0.006409122 0.002186978 -0.004799848 0.001530873 -0.004543445 -0.004137362 0.004816496 -0.007421641 0.001553312 -0.002719732 0.002498223 -0.006565608 0.009702179 -0.003564813 -0.004254199 0.000321517 0.006449913 -0.002729883 -0.001849894 -0.004668832 -0.002072251 0.000273419 -0.001500985 0.005870672 0.000079534 0.006064657 -0.000039449 -0.003668446 -0.004404325 -0.001536712 0.007029642 -0.002254858 -0.000874655 -0.001761591 -0.002281347 0.005015743 0.006066727 -0.003463049 -0.000747862 0.000966074 0.006754029 -0.001323364 -0.016609969 0.001440255 0.002491531 0.006341550 -0.002989697 -0.002906596 -0.001459717 0.006096286 0.002033902 0.007080301 0.003164172 0.001145493 0.003800589 -0.007192052 0.002110045 -0.002858882 0.002241999 0.001937115 0.000326150 -0.008174743 -0.001681034 0.039237089 0.010619360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1323.26121383574 -1323.26123610297 -0.000022267232 -1323.26123585309 0.000000249878 -1323.26123613532 -0.000000282231 -1323.26123613813 -0.000000002802 -1323.26123613877 -0.000000000645 -1323.26123613887 -0.000000000095 -1323.26123613884 0.000000000021 -1323.26123614 8 1.316869297004e+03 -8.673715731536e+03 3.241626063023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 939524096 MDV= 939284379 LenX= 939284379 LenY= 939166974 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 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0.465971 0.478823 0.484488 0.486472 0.491641 0.501035 0.511530 0.521274 0.528404 0.534304 0.541094 0.553263 0.557202 0.561436 0.573122 0.577813 0.583944 0.602879 0.624684 0.624977 0.633509 0.640442 0.648021 0.656294 0.664299 0.688980 0.693007 0.697726 0.713214 0.722503 0.741918 0.749721 0.761557 0.795162 0.803963 0.811175 0.827701 0.841050 0.847170 0.858587 0.860855 0.876397 0.877971 0.886465 0.896210 0.900513 0.914310 0.917654 0.920349 0.934248 0.944838 0.957409 0.959830 0.970816 0.979457 0.984421 0.987790 1.007308 1.018457 1.026263 1.029261 1.039741 1.042355 1.060509 1.061875 1.075467 1.081235 1.091919 1.095450 1.100381 1.106701 1.119956 1.126373 1.127974 1.142161 1.152740 1.158394 1.165831 1.170628 1.184747 1.195751 1.205159 1.231383 1.246084 1.263956 1.270472 1.284048 1.293117 1.297440 1.314769 1.320651 1.347508 1.372123 1.377761 1.404741 1.435502 1.449375 1.469241 1.551923 1.652235 1.682163 1.737153 1.757921 1.762373 1.814561 22.310150 22.364971 22.368924 22.480385 22.508710 22.520148 22.564283 22.601716 22.604194 22.606173 22.611632 22.620891 22.638570 22.649777 22.653401 22.657315 22.669735 22.687849 22.707280 22.747946 22.814545 31.528854 41.511319 41.513071 41.520652 41.523798 41.529944 41.569640 29.115607 29.115664 29.116216 29.117118 29.117060 29.118506 22.048937 15.958118 15.958169 15.958605 15.957969 15.955181 15.958786 15.957635 15.962510 15.954442 15.957598 15.952969 15.954703 15.954772 15.955198 15.955585 15.954992 15.954285 15.954380 15.956094 15.956372 15.956046 2.458672 2.497285 2.493296 2.761754 2.838210 2.539108 1.704341 1.537710 1.594026 1.537109 1.514014 1.561152 1.571738 1.618725 1.603388 1.693404 1.370599 1.335651 1.553681 1.518330 1.777517 1.539091 1.542566 1.566175 1.848249 1.435841 1.560726 1.322608 1.310085 1.385774 1.704414 1.405225 1.418965 1.539032 1.290500 1.263353 1.284960 1.385185 1.441603 1.957972 1.158305 1.029707 1.232999 1.546301 1.375308 1.253998 1.125248 1.311383 1.324660 1.371124 1.457358 1.243852 1.357213 1.408758 1.386718 1.476622 1.246662 1.463699 1.365140 1.643506 1.471141 1.683590 1.375313 1.876333 1.798536 1.256579 1.573515 1.672850 1.840820 1.799691 2.136422 2.344355 2.414253 2.436910 2.241251 1.250529 1.640843 1.727604 2.222209 2.264399 1.448988 1.584712 2.438996 1.967405 1.226290 1.201293 1.421946 1.638229 1.338549 1.458332 1.620346 1.573225 1.291654 1.335203 1.343368 1.236470 1.231052 1.332313 1.242000 1.377820 1.485633 1.262584 1.210203 1.318956 1.424160 1.396280 1.350828 1.324186 1.306370 1.567402 1.279783 1.176490 1.261318 1.238902 1.255509 1.479078 1.688337 1.329278 1.469205 1.379724 1.360079 1.910353 1.428525 1.538521 1.205181 1.376796 1.575342 1.550475 1.492773 1.532462 1.623026 1.599610 1.701614 1.450307 1.386450 1.526617 1.635485 1.313724 1.496402 1.495395 1.615856 1.367084 1.464332 1.597150 1.614491 1.559167 1.288061 1.377039 1.774196 1.658994 1.779313 1.728301 1.844721 1.628207 1.808981 1.557356 1.856055 1.814357 1.708354 1.922711 1.652046 2.227022 2.097506 2.317852 1.963304 2.073681 2.252673 1.931203 1.975115 2.147052 1.865706 2.022783 1.921578 1.858283 2.237129 2.178776 1.737266 2.219818 1.888285 2.111311 2.103798 2.058296 2.016980 2.832943 2.062237 2.723186 2.264618 2.037596 1.913842 2.258945 1.921940 2.097324 2.273455 2.354005 1.872997 2.040012 2.197012 1.917310 2.134349 3.084863 2.155296 2.774182 2.633374 2.434507 2.238841 2.132516 2.501233 2.375523 2.393937 2.623806 2.410944 2.380466 2.415728 2.468165 2.526510 2.240498 2.641224 2.271201 2.822093 2.817660 2.810766 2.718635 2.809162 2.865326 2.783052 2.937575 2.886438 2.958691 2.892341 2.921222 2.914881 2.974761 2.945351 2.972353 2.886797 2.807164 2.916079 3.038146 2.855079 2.880814 2.898919 2.859429 2.951017 2.875499 2.720484 2.754149 2.670487 2.729223 2.731131 2.685152 2.761929 2.724619 2.675047 2.707885 2.728792 2.723417 2.782775 2.737395 2.823878 2.687000 2.609211 2.664028 2.891118 2.816495 2.946235 3.091464 2.759957 2.780824 2.832928 3.011810 3.009923 3.095492 2.954038 3.133320 3.107583 3.013445 3.165629 3.084177 3.043029 3.808065 5.080936 5.081585 4.803601 5.031576 5.129552 5.432280 57.410547 57.404971 57.405172 57.412244 57.416357 57.411220 57.406539 57.400235 57.393585 57.389677 57.401686 57.397383 57.397235 57.392353 57.380929 57.390099 57.385058 57.395609 57.390147 57.396583 57.388933 80.071972 105.848703 105.849062 105.848409 105.844078 105.843715 105.841347 1.316869297004D+03 PT140661.700S 2017-07-11T23:12:26.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13231 0.85930 0.94589 0.89640 1.22508 1.01807 1.21627 0.40965 0.14157 0.39365 1.13231 0.85931 0.94568 0.89514 1.12391 1.19793 1.13909 0.28113 0.36170 0.29367 1.13214 0.85957 0.92868 0.89064 1.00505 1.32316 1.16439 0.16452 0.46280 0.36247 1.13227 0.85954 0.94062 0.90429 1.07334 1.33023 1.06652 0.26806 0.52290 0.33592 1.13250 0.85917 0.97659 0.84525 1.04639 1.27291 1.07471 0.27511 0.41179 0.31023 1.13250 0.85917 0.97684 0.84478 1.15816 1.08510 1.15026 0.38754 0.21325 0.39963 1.15935 0.83090 0.83350 0.79773 1.05486 0.98600 1.01944 0.21804 0.19080 0.21325 1.17431 0.81396 0.73769 0.60165 0.87839 0.83281 0.88394 0.04351 0.03384 0.12315 1.17431 0.81397 0.73802 0.59652 0.89021 0.87060 0.83467 0.10007 0.11066 -0.01555 1.17417 0.81404 0.71977 0.67690 0.91182 0.89169 0.90898 0.16323 0.10452 0.17909 1.17418 0.81409 0.72211 0.66705 0.90606 0.91120 0.89345 0.14921 0.17659 0.14639 1.17426 0.81374 0.74690 0.42730 0.89064 0.85398 0.88561 0.03245 0.07206 0.02789 1.17434 0.81382 0.75478 0.38981 0.86379 0.85454 0.88761 -0.01866 0.03286 -0.10283 1.17433 0.81379 0.77297 0.28079 0.86887 0.90859 0.80335 0.00889 0.03308 0.06122 1.17430 0.81404 0.74761 0.54335 0.89094 0.86282 0.89466 0.18210 0.12506 0.19118 1.17437 0.81402 0.73817 0.42172 0.88255 0.79297 0.88414 0.04417 -0.02707 -0.04309 1.17425 0.81405 0.74682 0.52975 0.90677 0.86614 0.89575 0.17844 0.18905 0.09850 1.17438 0.81393 0.74017 0.56732 0.93397 0.90081 0.73543 0.20736 0.06227 0.03909 1.17424 0.81413 0.72980 0.63990 0.95374 0.88653 0.83151 0.19627 0.11341 0.07827 1.17436 0.81406 0.75192 0.52678 0.87826 0.86153 0.89000 0.04631 0.17528 0.14034 1.17431 0.81410 0.74631 0.60592 0.71005 0.94246 0.97479 0.00633 0.15805 0.16830 1.17421 0.81420 0.72530 0.70340 0.87925 0.92459 0.92485 0.12076 0.24838 0.22119 1.17423 0.81421 0.72659 0.69579 0.92126 0.92399 0.87699 0.22286 0.24063 0.15074 1.17423 0.81423 0.72612 0.68326 0.89807 0.91341 0.91326 0.18930 0.23648 0.19614 1.17457 0.81402 0.81178 0.19468 0.81964 0.82739 0.82698 0.09620 0.07571 0.09828 1.17457 0.81402 0.81180 0.19682 0.78221 0.89523 0.79589 0.11158 0.06367 0.10260 1.17413 0.81429 0.72830 0.70734 0.93162 0.92435 0.91048 0.20198 0.19308 0.18738 1.17413 0.81429 0.72833 0.70318 0.93325 0.91521 0.91702 0.20255 0.18978 0.18937 0.51511 0.18387 0.51522 0.18559 0.51360 0.23934 0.51269 0.23765 0.51252 0.24646 0.51275 0.24542 0.52133 0.24138 0.52096 0.22197 0.52242 0.25870 0.52287 0.24216 0.52093 0.26825 0.52134 0.24965 0.51926 0.25257 0.51339 0.25805 0.51450 0.25584 0.51594 0.28342 0.51087 0.22614 0.51782 0.27019 0.51459 0.27745 0.51206 0.24835 0.51538 0.28004 0.51634 0.25395 0.51495 0.27546 0.51430 0.26476 0.49278 0.15763 0.50906 0.24839 0.50812 0.24346 0.50872 0.24297 0.50804 0.24834 0.50819 0.24487 0.50785 0.24565 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.238186 -0.229862 -0.293422 -0.433691 -0.204645 -0.207231 -0.303864 -0.123265 -0.113495 -0.544203 -0.560338 0.075182 0.349939 0.274109 -0.426069 0.318039 -0.399528 -0.174737 -0.417791 -0.258848 -0.300638 -0.736117 -0.747302 -0.744492 0.260756 0.251605 -0.772950 -0.767099 0.301023 0.299187 0.247059 0.249659 0.241015 0.241834 0.237294 0.257077 0.218882 0.234970 0.210815 0.229009 0.228170 0.228567 0.229654 0.200638 0.262994 0.211997 0.207967 0.239591 0.204583 0.229711 0.209585 0.220940 0.349586 0.242551 0.248416 0.248314 0.243617 0.246943 0.246496 0.00000 -18.75242 -13.97826 -10.03656 -10.03612 -9.97058 -9.97043 -9.96255 -9.95226 -9.95042 -9.93887 -9.91519 -9.91313 -9.91230 -9.91220 -9.91190 -9.90698 -9.90604 -9.90438 -9.90377 -9.89694 -9.88299 -9.87897 -9.87861 -1.01325 -1.00990 -0.97024 -0.93833 -0.93304 -0.92089 -0.82227 -0.78939 -0.75208 -0.71998 -0.70811 -0.69734 -0.69446 -0.67743 -0.66856 -0.64732 -0.62168 -0.61405 -0.60706 -0.59341 -0.57986 -0.55429 -0.54458 -0.52158 -0.49995 -0.49461 -0.47903 -0.47771 -0.45807 -0.44701 -0.44369 -0.43738 -0.43191 -0.42787 -0.42542 -0.42500 -0.41733 -0.41432 -0.40751 -0.40201 -0.39225 -0.38891 -0.38823 -0.38393 -0.38252 -0.37441 -0.37059 -0.36612 -0.36440 -0.36163 -0.36037 -0.34956 -0.34060 -0.33885 -0.33340 -0.33302 -0.33093 -0.32361 -0.32020 -0.31696 -0.31471 -0.31420 -0.31136 -0.30088 -0.29059 -0.28912 -0.28380 -0.28240 -0.27247 -0.26906 -0.26178 -0.25932 -0.23373 -0.23178 -0.21723 -0.21477 -0.19340 -0.16926 -0.05277 -0.05044 -0.03343 -0.02727 0.02441 0.02818 0.05287 0.06314 0.08117 0.08450 0.08622 0.09105 0.09262 0.09654 0.10394 0.10655 0.11298 0.11437 0.11630 0.11713 0.12023 0.12204 0.12632 0.13009 0.13128 0.13800 0.14227 0.14636 0.15029 0.15203 0.15328 0.15732 0.16074 0.16309 0.16697 0.16926 0.17012 0.17202 0.17841 0.17959 0.18128 0.18274 0.19063 0.19119 0.19237 0.19636 0.19893 0.20355 0.20366 0.20727 0.21431 0.22157 0.22427 0.22682 0.22999 0.23522 0.24368 0.24593 0.24916 0.25199 0.25907 0.26043 0.26287 0.27140 0.27510 0.27909 0.28525 0.28962 0.29548 0.29838 0.30651 0.31412 0.31790 0.31863 0.32488 0.33046 0.33659 0.34214 0.34608 0.35088 0.35834 0.36604 0.36801 0.37062 0.37335 0.37670 0.38127 0.38323 0.38764 0.39113 0.39427 0.40491 0.40586 0.40655 0.41379 0.41991 0.42816 0.43454 0.43652 0.44429 0.45037 0.45361 0.46454 0.46597 0.47882 0.48449 0.48647 0.49164 0.50104 0.51153 0.52127 0.52840 0.53430 0.54109 0.55326 0.55720 0.56144 0.57312 0.57781 0.58394 0.60288 0.62468 0.62498 0.63351 0.64044 0.64802 0.65629 0.66430 0.68898 0.69301 0.69773 0.71321 0.72250 0.74192 0.74972 0.76156 0.79516 0.80396 0.81117 0.82770 0.84105 0.84717 0.85859 0.86085 0.87640 0.87797 0.88646 0.89621 0.90051 0.91431 0.91765 0.92035 0.93425 0.94484 0.95741 0.95983 0.97082 0.97946 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13242 0.85926 0.95055 0.90715 1.18025 1.06448 1.16704 0.37575 0.26295 0.37613 1.13242 0.85927 0.94970 0.90929 1.08903 1.16982 1.15387 0.25882 0.37696 0.37473 1.13228 0.85943 0.93604 0.91479 0.99736 1.26276 1.17958 0.19535 0.44423 0.40117 1.13236 0.85946 0.94628 0.91461 1.03191 1.31616 1.08685 0.24993 0.52325 0.38487 1.13253 0.85916 0.97505 0.86290 1.08386 1.21066 1.08194 0.38391 0.41861 0.24241 1.13254 0.85916 0.97637 0.85930 1.16776 1.10082 1.10711 0.33925 0.38522 0.31735 1.15938 0.83098 0.82852 0.79805 0.96612 1.00463 1.06597 0.14673 0.26407 0.27843 1.17446 0.81393 0.74215 0.62308 0.89281 0.82502 0.82179 0.03095 0.08490 0.10416 1.17445 0.81394 0.74184 0.62268 0.92339 0.84049 0.77754 0.11286 0.08526 0.02086 1.17419 0.81411 0.72080 0.66771 0.90927 0.88602 0.90742 0.16158 0.12070 0.16664 1.17421 0.81412 0.72144 0.67394 0.90096 0.91207 0.88598 0.14924 0.18381 0.14125 1.17430 0.81377 0.74531 0.46052 0.89511 0.84825 0.86698 -0.02797 0.10090 0.03389 1.17438 0.81384 0.75313 0.42370 0.87654 0.84654 0.86374 -0.06283 0.02751 -0.06882 1.17443 0.81382 0.77153 0.33256 0.83959 0.88592 0.81403 -0.04568 0.07163 0.08316 1.17434 0.81407 0.74715 0.55544 0.90897 0.85247 0.86842 0.17322 0.14279 0.18554 1.17448 0.81406 0.73745 0.45114 0.87703 0.78130 0.85509 0.04619 -0.00676 -0.00310 1.17430 0.81412 0.74523 0.53930 0.92420 0.85450 0.86575 0.14555 0.18410 0.13534 1.17447 0.81392 0.74161 0.57675 0.89826 0.89752 0.74174 0.15913 0.08890 0.05270 1.17431 0.81420 0.72984 0.64855 0.90727 0.87443 0.85695 0.18823 0.09860 0.12344 1.17440 0.81411 0.75192 0.53880 0.89422 0.85154 0.86169 0.00273 0.18697 0.16802 1.17441 0.81410 0.74795 0.61981 0.70617 0.92445 0.95860 0.03350 0.14680 0.16755 1.17426 0.81425 0.72521 0.69642 0.87362 0.91929 0.91250 0.13675 0.21913 0.22399 1.17427 0.81424 0.72559 0.70231 0.89018 0.92310 0.88883 0.18191 0.24588 0.17869 1.17428 0.81428 0.72527 0.69239 0.91172 0.89220 0.89672 0.22236 0.18188 0.18589 1.17469 0.81402 0.81523 0.21794 0.74043 0.78459 0.89661 0.11569 0.09064 0.03578 1.17470 0.81403 0.81489 0.22038 0.78279 0.78530 0.85307 0.07733 0.10613 0.07052 1.17416 0.81432 0.72604 0.72684 0.94217 0.91848 0.88734 0.21478 0.19619 0.17000 1.17416 0.81432 0.72658 0.71841 0.95365 0.90605 0.88755 0.22070 0.18717 0.16986 0.51176 0.21821 0.51141 0.21814 0.50797 0.22332 0.50611 0.24279 0.50939 0.23266 0.50616 0.24419 0.51627 0.24757 0.51640 0.23338 0.51711 0.27238 0.51321 0.25732 0.51475 0.26197 0.51637 0.25926 0.51357 0.26451 0.50752 0.25445 0.50768 0.25379 0.51058 0.29031 0.50905 0.26322 0.51186 0.26423 0.51061 0.28072 0.50945 0.25962 0.51116 0.28730 0.51200 0.25548 0.51082 0.28600 0.51015 0.27961 0.48235 0.16712 0.50511 0.24617 0.50456 0.25007 0.50229 0.23753 0.50367 0.24787 0.50518 0.24814 0.50206 0.24579 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275987 -0.273903 -0.322997 -0.445679 -0.251032 -0.244853 -0.342871 -0.113256 -0.113325 -0.528442 -0.557021 0.088927 0.352264 0.259024 -0.422410 0.273122 -0.382389 -0.144991 -0.415806 -0.244399 -0.293338 -0.695404 -0.725001 -0.697008 0.314374 0.300871 -0.770326 -0.758455 0.270031 0.270451 0.268717 0.251101 0.257946 0.249641 0.236162 0.250224 0.210508 0.229473 0.223280 0.224376 0.221920 0.238024 0.238535 0.199106 0.227731 0.223905 0.208674 0.230924 0.201540 0.232521 0.203180 0.210242 0.350527 0.248726 0.245368 0.260189 0.248463 0.246678 0.252149 0.00000 6.31335858e-01 2.85896663e-02 -8.42558760e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6047 0.0727 -2.1416 2.6771 -168.2038 -161.6569 -169.1489 4.8916 -12.6156 -3.6565 -1.8672 4.6796 -2.8124 4.8916 -12.6156 -3.6565 160.0538 -21.8694 -23.8781 -21.9749 -14.8885 31.0641 -79.5215 -7.6927 -53.6773 32.6399 -11572.1297 -4099.9993 -2091.8840 -769.4372 -197.8721 -883.3813 13.5054 -105.5087 166.0727 -2407.0789 -2132.9353 -1012.2757 -10.1815 -68.0038 -171.6969 0 -1323.2612361 4.984E-9 8.39E-6 -1.3882505,3.4791843,-2.0909338,3.6367552,-9.3793698,-2.7185144 C01 [X(C21H31N1O6)] 0.6313359 0.0285897 -0.8425588 @ -0.000013964 -0.000026796 0.000018779 0.000028850 0.000007896 0.000011956 0.000003264 -0.000011842 -0.000016004 0.000010356 -0.000010828 -0.000008075 0.000004963 0.000008503 0.000030307 -0.000000056 -0.000002192 0.000007100 0.000007655 -0.000018378 -0.000016003 0.000003149 0.000027127 -0.000012088 -0.000000053 -0.000004272 -0.000019165 0.000009125 -0.000004988 0.000004937 -0.000005675 0.000001737 0.000004614 0.000011390 -0.000006919 0.000000714 -0.000000635 0.000008464 0.000004439 -0.000002731 0.000007528 -0.000001602 -0.000007926 0.000008091 -0.000005899 0.000009346 0.000015981 -0.000013582 -0.000003064 0.000005415 -0.000005205 0.000007486 -0.000000801 -0.000002977 -0.000012430 -0.000006955 0.000010674 -0.000002536 0.000002575 -0.000006907 -0.000018446 0.000003899 -0.000003873 -0.000010765 0.000006634 0.000002931 -0.000007259 0.000004024 0.000001870 -0.000000531 -0.000008418 -0.000003907 0.000014778 0.000000802 -0.000004626 -0.000021965 -0.000007860 0.000001544 -0.000003286 0.000006443 0.000013042 -0.000000692 -0.000011414 -0.000002107 0.000005586 -0.000001210 0.000009889 -0.000004670 -0.000003923 0.000015769 -0.000001949 -0.000004186 -0.000001141 -0.000001695 -0.000004126 0.000000534 0.000000658 0.000006106 0.000003889 -0.000004666 0.000006392 0.000007561 -0.000005112 0.000008785 -0.000002093 -0.000003478 0.000002888 -0.000010274 -0.000002159 -0.000005021 -0.000005422 -0.000001149 -0.000008425 -0.000006810 0.000003920 -0.000005845 0.000000327 -0.000005275 0.000008390 -0.000008297 0.000000654 -0.000000761 -0.000013129 0.000002278 -0.000001909 -0.000010481 0.000011428 -0.000006397 -0.000002852 -0.000004111 -0.000001644 0.000003097 0.000000498 0.000004136 0.000000080 -0.000000474 0.000005712 -0.000002311 -0.000001651 0.000005081 -0.000000211 -0.000001721 0.000004386 -0.000002736 -0.000003131 0.000000974 -0.000006577 0.000005426 -0.000004397 0.000000029 0.000003079 -0.000003194 0.000000221 0.000003488 0.000001640 0.000001274 0.000006663 -0.000007103 -0.000009822 -0.000004749 0.000006243 0.000011084 -0.000000145 0.000003313 0.000010870 -0.000005410 0.000004936 0.000008919 0.000003578 -0.000003700 0.000007126 0.000001059 -0.000002014 0.000011396 0.000004883 0.000001419 -0.000000797 362.2277999999997 AuxInfo=1/0/N:28,27,22,23,24,20,15,17,11,10,19,21,26,25,13,18,12,14,9,8,16,7,6,5,4,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,17.3,18.3,23.1,24.1/rA:59OOOOO1O1NCCCCC3C3C3C3CC3CCC3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s8;s9;s10;s11s12;s3s12;s13;s7;s14;s4;s7s18;s15s17;s3s18;s16;s16;s16;s1s5;s2s6;s25;s26;s8;s9;s10;s10;s11;s11;s15;s17;s18;s19;s19;s20;s21;s21;s7;s22;s22;s22;s23;s23;s23;s24;s24;s24;s4;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000134824 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H31NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2277999999997 0 1 AuxInfo=1/0/N:28,27,22,23,24,20,15,17,11,10,19,21,26,25,13,18,12,14,9,8,16,7,6,5,4,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,17.3,18.3,23.1,24.1/rA:59OOOOO1O1NCCCCC3C3C3C3CC3CCC3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s8;s9;s10;s11s12;s3s12;s13;s7;s14;s4;s7s18;s15s17;s3s18;s16;s16;s16;s1s5;s2s6;s25;s26;s8;s9;s10;s10;s11;s11;s15;s17;s18;s19;s19;s20;s21;s21;s7;s22;s22;s22;s23;s23;s23;s24;s24;s24;s4;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15754.inp" -scrdir="/scratch/" chk=000134824-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 000134824 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000280 0.000058 0.062913 0.022498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.362969e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2791.9591597665 342 796 342 106 106 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 59 59 59 1.00e+00 60 F C21H31NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.2277999999997 AuxInfo=1/0/N:28,27,22,23,24,20,15,17,11,10,19,21,26,25,13,18,12,14,9,8,16,7,6,5,4,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,13.3,14.3,15.3,17.3,18.3,23.1,24.1/rA:59OOOOO1O1NCCCCC3C3C3C3CC3CCC3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s8;s9;s10;s11s12;s3s12;s13;s7;s14;s4;s7s18;s15s17;s3s18;s16;s16;s16;s1s5;s2s6;s25;s26;s8;s9;s10;s10;s11;s11;s15;s17;s18;s19;s19;s20;s21;s21;s7;s22;s22;s22;s23;s23;s23;s24;s24;s24;s4;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2418490 0.1003567 0.0878746 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= 26565 NPrTT= 134067 LenC2= 22071 LenP2D= 65708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 4.68D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 331 331 331 331 331 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1322.63402360784 -1322.59505576697 0.038967840868 -1322.99872318301 -0.403667416040 -1322.95504648153 0.043676701482 -1323.20156407585 -0.246517594323 -1323.25911847095 -0.057554395095 -1323.26039269018 -0.001274219228 -1323.26106575646 -0.000673066281 -1323.26108343832 -0.000017681867 -1323.26116420970 -0.000080771373 -1323.26116520763 -0.000000997938 -1323.26115991974 0.000005287891 -1323.26117497372 -0.000015053977 -1323.26117526794 -0.000000294215 -1323.26117528687 -0.000000018935 -1323.26117528708 -0.000000000206 -1323.26117528720 -0.000000000126 -1323.26117528709 0.000000000109 -1323.26117529 18 1.316869602535e+03 -8.673716066489e+03 3.241626128900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374236 IEndB= 374236 NGot= 939524096 MDV= 939283807 LenX= 939283807 LenY= 939166402 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523160 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= 700000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 3.44D+02 7.45D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 1.15D+02 1.95D+00. 177 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 2.87D-01 4.42D-02. 177 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 9.42D-05 5.76D-04. 102 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 1.18D-08 8.47D-06. 6 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 8.68D-13 9.04D-08. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 1.48D-15 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 819 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.614 1.809 235.578 12.421 -5.684 228.202 452.999 35.385 380.124 59.384 -19.225 429.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13668.700S 2017-07-12T18:15:20.000+02:00 -18.81062 -18.80950 -18.79470 -18.76587 -18.76570 -18.75242 -13.97826 -10.03655 -10.03612 -9.97058 -9.97042 -9.96252 -9.95226 -9.95043 -9.93887 -9.91520 -9.91314 -9.91229 -9.91220 -9.91190 -9.90698 -9.90603 -9.90438 -9.90377 -9.89693 -9.88299 -9.87897 -9.87862 -1.01325 -1.00989 -0.97025 -0.93833 -0.93303 -0.92089 -0.82227 -0.78939 -0.75208 -0.71998 -0.70811 -0.69734 -0.69446 -0.67743 -0.66856 -0.64732 -0.62169 -0.61406 -0.60707 -0.59341 -0.57985 -0.55429 -0.54458 -0.52158 -0.49994 -0.49461 -0.47903 -0.47771 -0.45807 -0.44701 -0.44368 -0.43738 -0.43191 -0.42787 -0.42542 -0.42500 -0.41733 -0.41432 -0.40751 -0.40201 -0.39225 -0.38891 -0.38823 -0.38393 -0.38252 -0.37440 -0.37060 -0.36611 -0.36440 -0.36163 -0.36037 -0.34956 -0.34060 -0.33885 -0.33340 -0.33302 -0.33093 -0.32361 -0.32020 -0.31696 -0.31471 -0.31420 -0.31137 -0.30088 -0.29059 -0.28912 -0.28380 -0.28240 -0.27247 -0.26907 -0.26178 -0.25932 -0.23373 -0.23177 -0.21723 -0.21477 -0.19339 -0.16926 -0.05276 -0.05043 -0.03342 -0.02726 0.02442 0.02818 0.05287 0.06315 0.08117 0.08450 0.08623 0.09104 0.09262 0.09655 0.10394 0.10657 0.11299 0.11437 0.11630 0.11713 0.12023 0.12205 0.12632 0.13009 0.13128 0.13800 0.14227 0.14636 0.15030 0.15203 0.15329 0.15732 0.16074 0.16310 0.16697 0.16927 0.17012 0.17201 0.17842 0.17959 0.18129 0.18275 0.19063 0.19119 0.19236 0.19637 0.19894 0.20355 0.20367 0.20728 0.21432 0.22157 0.22427 0.22683 0.22998 0.23524 0.24369 0.24593 0.24916 0.25202 0.25907 0.26043 0.26287 0.27141 0.27510 0.27908 0.28524 0.28963 0.29545 0.29837 0.30648 0.31409 0.31790 0.31863 0.32488 0.33042 0.33657 0.34214 0.34609 0.35091 0.35833 0.36602 0.36801 0.37062 0.37334 0.37669 0.38128 0.38322 0.38764 0.39114 0.39427 0.40491 0.40581 0.40658 0.41383 0.41989 0.42815 0.43454 0.43651 0.44426 0.45035 0.45357 0.46452 0.46598 0.47881 0.48449 0.48646 0.49165 0.50106 0.51153 0.52131 0.52840 0.53436 0.54110 0.55329 0.55722 0.56145 0.57314 0.57782 0.58397 0.60293 0.62469 0.62504 0.63352 0.64045 0.64804 0.65629 0.66434 0.68901 0.69301 0.69773 0.71320 0.72250 0.74196 0.74969 0.76154 0.79518 0.80399 0.81118 0.82767 0.84105 0.84717 0.85858 0.86086 0.87640 0.87798 0.88647 0.89621 0.90052 0.91431 0.91766 0.92035 0.93426 0.94483 0.95740 0.95984 0.97081 0.97947 0.98441 0.98780 1.00731 1.01849 1.02627 1.02925 1.03974 1.04235 1.06052 1.06188 1.07546 1.08124 1.09192 1.09545 1.10038 1.10670 1.11996 1.12637 1.12796 1.14216 1.15274 1.15839 1.16584 1.17063 1.18476 1.19575 1.20517 1.23139 1.24609 1.26399 1.27046 1.28404 1.29311 1.29744 1.31476 1.32065 1.34750 1.37213 1.37777 1.40475 1.43552 1.44936 1.46925 1.55193 1.65222 1.68220 1.73715 1.75792 1.76235 1.81458 22.31016 22.36497 22.36893 22.48038 22.50871 22.52014 22.56429 22.60172 22.60419 22.60618 22.61163 22.62089 22.63857 22.64978 22.65339 22.65732 22.66973 22.68785 22.70728 22.74795 22.81455 31.52885 41.51132 41.51308 41.52065 41.52380 41.52996 41.56964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275957 -0.273923 -0.323001 -0.445672 -0.251075 -0.244860 -0.342897 -0.113415 -0.113329 -0.528523 -0.556906 0.089024 0.352105 0.259007 -0.422287 0.273162 -0.382518 -0.144972 -0.415767 -0.244306 -0.293423 -0.695204 -0.725038 -0.697035 0.314482 0.300882 -0.770314 -0.758349 0.270095 0.270471 0.268736 0.251133 0.257911 0.249630 0.236174 0.250216 0.210497 0.229446 0.223288 0.224362 0.221939 0.238059 0.238536 0.199085 0.227677 0.223850 0.208667 0.230938 0.201526 0.232516 0.203163 0.210253 0.350538 0.248711 0.245343 0.260162 0.248425 0.246652 0.252110 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N C C C C C C C C C C C C C C C C C C C C C -0.275957 -0.273923 -0.323001 -0.095134 -0.251075 -0.244860 -0.104362 0.156680 0.157142 -0.008653 -0.049365 0.089024 0.352105 0.259007 -0.186113 0.273162 -0.132302 0.065525 0.036966 -0.019944 0.166575 -0.044592 -0.083907 -0.051102 0.314482 0.300882 -0.016098 -0.011162 0.00000 -6.34568325e-01 -7.93719953e-03 8.40756265e-01 2.91613837e+02 1.80860534e+00 2.35577787e+02 1.24213942e+01 -5.68385322e+00 2.28202264e+02 -49.7197 -8.4089 -4.7541 -0.0007 -0.0003 0.0000 9.7738 11.3746 22.4675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -49.6833 9.5168 22.3206 24.7300 28.9101 37.1033 37.9428 52.0103 56.9682 62.8908 65.4358 74.6434 90.9123 98.6438 129.5504 135.3302 155.3187 173.3481 178.5087 194.1042 208.3267 218.5650 230.4489 240.7157 244.2547 253.9702 261.3862 275.7209 285.0134 301.2021 313.4150 332.0627 364.2406 365.7488 402.3227 419.6519 432.1505 437.1877 445.9182 467.8572 471.8872 485.8347 500.2657 509.7453 519.0189 554.2617 555.1160 568.4798 578.8725 593.2609 626.8425 635.0503 666.3888 706.4573 712.4246 741.0100 748.2317 772.0177 786.1610 827.2299 832.8797 848.8579 866.5436 868.4740 885.9289 891.5888 902.6592 915.2183 921.8394 931.1607 937.8493 940.1383 961.4200 981.1743 988.6042 993.2388 995.8854 1003.9336 1007.3606 1016.4657 1027.0116 1041.5649 1042.9624 1045.3108 1077.1131 1085.3262 1101.1669 1117.3233 1136.6403 1168.3083 1175.7812 1188.3782 1190.4058 1195.1499 1206.8315 1211.7624 1215.1547 1224.0427 1231.2786 1239.7034 1242.1336 1246.7102 1272.0111 1286.1356 1292.0900 1328.1059 1334.6100 1344.8948 1348.0320 1359.4084 1364.6399 1366.1348 1369.5152 1373.2254 1375.5139 1383.7866 1386.0759 1393.2670 1394.8623 1441.2613 1444.4928 1445.8959 1447.1463 1452.6005 1452.7822 1453.7020 1454.5286 1455.1453 1460.6694 1462.8588 1464.5183 1473.9207 1479.3842 1482.9606 1487.4056 1495.6869 1598.5280 1610.7685 1643.9307 1652.0501 2931.3116 2967.2834 2971.0743 2978.3706 2982.5618 2989.3036 2989.8608 3004.2586 3007.5085 3026.3483 3051.2242 3052.8431 3058.3130 3060.4843 3061.4629 3061.7324 3065.4306 3066.9169 3070.0075 3075.1118 3083.5288 3091.1119 3097.0993 3098.4013 3121.9307 3139.5004 3142.9639 3145.4474 3170.7657 3405.6278 3534.6590 1.0418 4.4369 4.8749 4.7861 2.7384 5.1631 5.5751 4.7720 1.1382 4.5332 4.1197 3.9685 3.7677 4.1325 4.0233 3.8969 2.1284 3.8930 2.2042 4.7380 3.7415 2.1557 3.4371 1.4313 4.6290 1.7401 1.0678 5.2044 2.6594 2.9496 2.6996 2.3146 2.6044 2.8895 1.7777 1.9942 2.0060 2.4056 3.0779 3.2060 2.8347 3.2964 3.3934 3.9341 6.2263 3.7294 3.7001 3.3888 4.1240 4.4421 4.1137 3.9345 1.6047 2.7504 3.9740 3.1868 5.2129 1.5562 4.5888 3.6349 4.0757 3.2903 2.0061 2.7014 2.0669 2.6910 1.8553 2.7183 1.7317 3.4991 2.8285 1.2189 1.3938 2.4352 1.9766 1.7845 1.8862 2.3838 2.9469 1.4221 1.5179 1.8374 2.7235 1.6478 2.2496 2.1266 3.6165 1.9526 1.2473 1.3121 1.2808 1.3170 2.9701 1.8418 3.3592 2.5055 1.4463 1.5391 1.7957 2.2408 1.6801 1.5625 2.2176 2.0622 1.4168 1.3962 1.7438 1.3511 1.3670 1.4034 1.3586 1.2262 1.7731 1.3353 1.3130 1.2556 1.2515 3.7010 1.2674 1.1655 1.2215 1.2577 1.1454 1.0642 1.0670 1.0532 1.0642 1.0538 1.0731 1.5093 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