Gaussian 09 GINC-KIMIK2022 CBGUSER 000122837 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.21339999999987 0 1 AuxInfo=1/0/N:20,21,14,16,15,17,18,13,11,12,8,6,19,7,10,9,4,3,2,5,1/E:(1,2)/CRV:4.3,7.3,10.3,13.3,15.3,16.3/rA:53OCCCCCCCC3C3CC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2s3;s3;s3;s4;s2;s4;s6s10;s8s9;s7;s7;s9;s10;s13;s17;s18;s19;s19;s2;s3;s4;s5;s6;s6;s7;s8;s8;s11;s11;s12;s13;s13;s14;s14;s14;s1;s15;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20172.inp" -scrdir="/scratch/" chk=000122837.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 000122837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 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 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 5 39 4 5 9 22 5 6 7 23 8 10 24 25 11 26 27 13 14 28 12 29 30 12 15 11 16 31 32 33 17 34 35 36 37 38 40 41 42 43 44 18 45 46 19 47 20 21 48 49 50 51 52 53 1.4304 0.9711 1.5489 1.5418 1.5117 1.099 1.5492 1.5418 1.5369 1.097 1.5393 1.5181 1.1015 1.0945 1.5362 1.0965 1.0977 1.539 1.5287 1.0976 1.494 1.0947 1.0955 1.3399 1.4875 1.5125 1.3434 1.0989 1.0966 1.0808 1.5352 1.0953 1.1001 1.0951 1.0951 1.0963 1.094 1.0951 1.0945 1.0847 1.0849 1.5034 1.0909 1.096 1.3465 1.0898 1.5062 1.5022 1.0952 1.095 1.095 1.0954 1.0912 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 9 5 5 5 6 6 7 2 2 2 8 8 10 1 1 1 2 2 3 3 3 3 11 11 26 3 3 3 13 13 14 4 4 4 12 12 29 2 2 12 4 4 11 6 6 6 10 10 31 8 8 9 7 7 7 17 17 34 7 7 7 36 36 37 9 9 9 40 40 41 10 10 43 13 13 13 18 18 45 17 17 19 18 18 20 19 19 19 48 48 49 19 19 19 51 51 52 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 39 5 9 22 9 22 22 6 7 23 7 23 23 8 10 24 10 24 24 2 3 25 3 25 25 11 26 27 26 27 27 13 14 28 14 28 28 12 29 30 29 30 30 12 15 15 11 16 16 10 31 32 31 32 32 9 33 33 17 34 35 34 35 35 36 37 38 37 38 38 40 41 42 41 42 42 43 44 44 18 45 46 45 46 46 19 47 47 20 21 21 48 49 50 49 50 50 51 52 53 52 53 53 108.252 113.3034 101.5566 111.3786 115.9568 109.2542 104.955 115.4223 111.1666 107.5381 108.9561 106.2595 107.0566 104.3542 114.0297 108.4801 115.8402 106.5455 107.1913 106.9292 110.1181 107.5508 115.2531 107.1548 109.5245 117.9583 109.0333 110.0044 104.9397 108.0969 106.1006 112.0828 109.3301 110.2144 109.9109 107.6181 107.5723 102.1657 111.0859 113.0316 111.1322 110.2503 109.0581 110.9634 122.8538 126.0006 118.0697 121.4016 120.5285 116.2729 107.6274 109.2087 110.2984 108.872 103.835 111.9487 123.3283 124.6688 115.5034 111.4529 107.3497 110.1647 107.6273 103.9814 112.7524 111.4218 110.8049 108.1816 107.6669 105.6865 110.8449 111.516 110.3812 107.6387 108.6291 107.7076 121.512 121.4583 117.0277 112.7201 109.7987 109.602 111.2179 106.8632 106.3942 128.3921 113.8927 117.7128 120.2467 125.5889 114.1644 112.4737 110.2466 110.2386 107.6123 107.6008 108.5354 109.9809 113.984 109.9857 107.1468 108.227 107.3146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D151 D152 D153 39 39 39 5 5 5 9 9 9 22 22 22 4 4 4 9 9 9 22 22 22 4 4 5 5 22 22 6 6 6 7 7 7 23 23 23 5 5 5 7 7 7 23 23 23 5 5 5 6 6 6 23 23 23 2 2 2 10 10 10 24 24 24 2 2 8 8 24 24 3 3 3 26 26 26 27 27 27 3 3 3 14 14 14 28 28 28 3 3 3 13 13 13 28 28 28 4 4 29 29 30 30 2 2 15 15 2 2 2 12 12 12 4 4 4 16 16 16 4 4 11 11 7 7 7 34 34 34 35 35 35 13 13 45 45 46 46 17 17 47 47 18 18 18 21 21 21 18 18 18 20 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 2 3 25 8 10 24 8 10 24 8 10 24 1 3 25 1 3 25 1 3 25 12 15 12 15 12 15 1 2 25 1 2 25 1 2 25 11 26 27 11 26 27 11 26 27 13 14 28 13 14 28 13 14 28 12 29 30 12 29 30 12 29 30 11 16 11 16 11 16 10 31 32 10 31 32 10 31 32 17 34 35 17 34 35 17 34 35 36 37 38 36 37 38 36 37 38 9 33 9 33 9 33 8 33 8 33 40 41 42 40 41 42 6 31 32 6 31 32 43 44 43 44 18 45 46 18 45 46 18 45 46 19 47 19 47 19 47 20 21 20 21 48 49 50 48 49 50 51 52 53 51 52 53 161.4731 -72.6238 46.6614 153.5831 -79.0661 40.2883 28.5177 155.8686 -84.777 -82.7613 44.5895 163.9439 155.6346 32.8758 -89.2877 -87.4749 149.7663 27.6028 30.823 -91.9358 145.9007 -18.8532 165.7859 -142.1262 42.5129 97.2338 -78.1272 -68.2692 52.7728 173.6555 56.4626 177.5045 -61.6128 173.3499 -65.6082 55.2745 -51.625 -171.0874 72.9496 -177.4969 63.0408 -52.9222 67.4644 -51.9979 -167.9609 52.6124 174.739 -67.2196 -179.0908 -56.9642 61.0771 -64.5687 57.5578 175.5992 -28.1632 -146.7438 90.2867 -154.3883 87.0311 -35.9384 86.504 -32.0766 -155.0461 12.7235 -167.1148 133.8891 -45.9492 -107.3575 72.8043 -32.2555 -156.5043 91.3845 89.3284 -34.9204 -147.0315 -157.7694 77.9818 -34.1293 62.2982 -64.4162 -177.6656 -59.4966 173.789 60.5397 -176.3643 56.9213 -56.328 -44.6941 77.1769 -165.4509 78.7274 -159.4017 -42.0295 -164.3762 -42.5053 74.8669 17.591 -164.9755 136.1387 -46.4278 -102.8153 74.6183 0.9191 -176.4736 176.1016 -1.2911 -67.049 173.0415 53.3556 118.3077 -1.6019 -121.2877 60.9598 -176.1752 -62.8543 -119.2004 3.6645 116.9855 -0.6009 179.9296 179.5648 0.0953 177.0859 52.4925 -64.0355 -55.5509 179.8556 63.3277 57.2014 -67.392 176.0801 -125.099 55.4817 -1.2866 179.2941 114.4385 -64.9807 179.6776 -0.2939 -0.9222 179.1063 -0.1454 119.96 -120.2307 179.8291 -60.0655 59.7439 -121.4244 -1.0857 119.4729 58.6026 178.9413 -60.5001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89790 LenC2= 16131 LenP2D= 50190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.99D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00182 0.00259 0.00302 0.00363 0.00411 0.00484 0.00639 0.00668 0.00717 0.00779 0.00897 0.01008 0.01127 0.01231 0.01300 0.01427 0.01576 0.01752 0.02258 0.02676 0.02778 0.02819 0.02851 0.03160 0.03312 0.03446 0.03469 0.03716 0.04054 0.04149 0.04551 0.04634 0.04679 0.04728 0.04761 0.04903 0.04992 0.05227 0.05365 0.05407 0.05448 0.05549 0.05559 0.05612 0.05995 0.06053 0.06464 0.06921 0.07030 0.07178 0.07201 0.07293 0.07335 0.07602 0.08066 0.08458 0.08918 0.09141 0.09195 0.09271 0.09794 0.11828 0.12636 0.12782 0.13011 0.15253 0.15583 0.15944 0.15975 0.15979 0.15990 0.15997 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16007 0.16015 0.16047 0.16130 0.16214 0.16561 0.17093 0.17943 0.19365 0.20072 0.21735 0.21938 0.21971 0.22180 0.22632 0.23048 0.24721 0.24929 0.25028 0.25258 0.26250 0.26728 0.27074 0.27634 0.28455 0.28542 0.29297 0.29859 0.30168 0.30334 0.30521 0.31462 0.31619 0.31895 0.32140 0.32338 0.33048 0.33563 0.33659 0.33791 0.33849 0.33880 0.33944 0.34032 0.34060 0.34096 0.34149 0.34170 0.34187 0.34198 0.34213 0.34222 0.34234 0.34243 0.34245 0.34257 0.34264 0.34282 0.34338 0.34371 0.34611 0.34690 0.34814 0.35137 0.35323 0.35410 0.35575 0.35813 0.37270 0.38364 0.53446 0.54227 0.55868 0.56817 RFO step: Lambda=-6.00522363D-09. 1 2 3 0.00330117 0.00000459 0.00000000 0.00000222 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 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 D151 D152 D153 2.80461 1.87246 2.94877 2.92251 2.90194 2.09793 2.94475 2.94111 2.96990 2.09835 2.95576 2.89658 2.10138 2.10091 2.95150 2.08890 2.09557 2.94913 2.93420 2.10594 2.87637 2.09042 2.09797 2.57412 2.84797 2.87791 2.56974 2.09112 2.09229 2.07085 2.93822 2.09749 2.09453 2.09097 2.08470 2.09035 2.09294 2.08666 2.09095 2.07287 2.07197 2.86342 2.08662 2.09826 2.57930 2.08398 2.87531 2.87068 2.08610 2.09487 2.09498 2.09469 2.08243 2.09430 1.89799 1.99587 1.79637 1.92525 2.02520 1.84231 1.87669 1.99882 1.94425 1.85217 1.92215 1.87597 1.86279 1.82158 2.00080 1.86029 2.03594 1.84341 1.88859 1.83410 1.95101 1.90163 2.01566 1.88771 1.87101 2.05867 1.87300 1.89862 1.87419 1.88568 1.86494 1.99302 1.95276 1.87112 1.91988 1.86130 1.85766 1.78749 1.96268 1.93104 1.97974 1.94064 1.86367 1.92294 2.13699 2.22012 2.03865 2.12214 2.12239 2.01529 1.88788 1.89573 1.90761 1.89789 1.85267 1.95905 2.14778 2.17477 2.01202 1.93253 1.88604 1.89235 1.89020 1.84279 1.94657 1.95438 1.92620 1.87769 1.88154 1.87423 1.94809 1.94552 1.93268 1.88595 1.84833 1.89981 2.12887 2.12151 2.03278 1.95479 1.91001 1.90082 1.93841 1.90124 1.85554 2.24054 1.99743 2.04517 2.10798 2.17815 1.99704 1.95265 1.93781 1.93801 1.88582 1.88677 1.85919 1.92970 1.97642 1.92961 1.88122 1.85865 1.88354 2.99066 -1.09351 0.97111 2.68037 -1.35444 0.73453 0.46832 2.71669 -1.47752 -1.52973 0.71864 2.80761 2.67252 0.51417 -1.58153 -1.52277 2.60207 0.50637 0.55312 -1.60522 2.58226 -0.30948 2.91143 -2.50268 0.71823 1.72350 -1.33877 -1.13785 0.95775 3.06254 1.05791 -3.12967 -1.02488 3.07884 -1.10874 0.99606 -0.87335 -2.99066 1.28078 -3.08059 1.08528 -0.92646 1.17963 -0.93769 -2.94943 0.86411 3.05922 -1.19355 3.10166 -0.98641 1.04401 -1.15029 1.04483 3.07524 -0.45839 -2.58961 1.61129 -2.68533 1.46664 -0.61565 1.49962 -0.63160 -2.71389 0.20772 -2.92846 2.34379 -0.79239 -1.86541 1.28159 -0.62427 -2.76735 1.51218 1.49243 -0.65065 -2.65430 -2.78488 1.35522 -0.64843 1.06898 -1.08706 -3.09740 -1.14330 2.98385 0.97351 3.13224 0.97620 -1.03413 -0.88066 1.22465 -2.97164 1.35401 -2.82386 -0.73697 -2.91922 -0.81390 1.27299 0.28702 -2.91250 2.40657 -0.79295 -1.77587 1.30779 0.01354 -3.06906 3.07108 -0.01152 -1.09163 3.08076 0.96296 2.14347 0.03267 -2.08513 1.10085 -3.04976 -1.03445 -2.04615 0.08642 2.10173 0.01670 -3.13170 -3.11922 0.01556 3.13910 0.98161 -1.04006 -0.96698 -3.12446 1.13705 1.02454 -1.13295 3.12857 -2.10205 1.02917 0.03940 -3.11256 2.07735 -1.07461 3.13611 -0.01189 0.00513 3.14032 -0.00010 2.10830 -2.10987 -3.13592 -1.02752 1.03750 -2.06368 0.04949 2.16559 1.07188 -3.09814 -0.98204 -0.00002 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 0.00002 -0.00009 0.00007 0.00002 0.00009 -0.00008 -0.00019 0.00004 0.00006 0.00008 0.00002 -0.00002 0.00000 0.00001 -0.00008 0.00004 0.00006 0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00003 0.00005 0.00000 -0.00003 -0.00008 0.00008 -0.00002 -0.00001 -0.00001 0.00001 0.00007 0.00005 0.00006 -0.00001 -0.00017 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00002 -0.00001 0.00004 0.00001 0.00007 -0.00005 -0.00007 0.00004 0.00002 0.00000 -0.00072 -0.00033 -0.00058 -0.00030 -0.00028 -0.00037 -0.00037 -0.00034 -0.00044 -0.00023 -0.00021 -0.00030 -0.00180 -0.00200 -0.00196 -0.00164 -0.00183 -0.00179 -0.00177 -0.00196 -0.00192 0.00024 0.00029 -0.00002 0.00002 0.00005 0.00010 0.00036 0.00058 0.00058 0.00046 0.00067 0.00068 0.00032 0.00054 0.00054 0.00270 0.00242 0.00242 0.00257 0.00229 0.00228 0.00271 0.00243 0.00243 -0.00009 -0.00004 -0.00007 0.00014 0.00019 0.00016 0.00004 0.00008 0.00006 0.00036 0.00040 0.00032 0.00052 0.00055 0.00048 0.00044 0.00047 0.00040 0.00245 0.00268 0.00246 0.00269 0.00255 0.00278 -0.00283 -0.00289 -0.00284 -0.00261 -0.00267 -0.00262 -0.00268 -0.00274 -0.00270 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00005 0.00000 -0.00002 0.00004 -0.00086 -0.00088 -0.00086 -0.00081 -0.00083 -0.00080 -0.00083 -0.00085 -0.00082 -0.00024 -0.00027 -0.00018 -0.00021 -0.00021 -0.00025 0.00000 0.00004 -0.00005 -0.00001 -0.00074 -0.00067 -0.00063 -0.00069 -0.00062 -0.00058 -0.00052 -0.00052 -0.00037 -0.00075 -0.00075 -0.00060 0.00006 -0.00001 0.00030 0.00023 0.00136 0.00129 0.00124 0.00130 0.00123 0.00118 0.00130 0.00123 0.00118 0.00265 0.00262 0.00276 0.00273 0.00263 0.00260 0.00026 0.00026 0.00029 0.00029 -0.00051 -0.00056 -0.00057 -0.00051 -0.00057 -0.00057 0.00034 0.00040 0.00032 0.00034 0.00041 0.00033 2.80476 1.87248 2.94879 2.92258 2.90200 2.09792 2.94466 2.94120 2.96992 2.09837 2.95573 2.89654 2.10137 2.10090 2.95134 2.08894 2.09559 2.94913 2.93416 2.10594 2.87643 2.09042 2.09796 2.57411 2.84797 2.87793 2.56975 2.09114 2.09230 2.07086 2.93818 2.09750 2.09454 2.09098 2.08471 2.09037 2.09295 2.08668 2.09096 2.07287 2.07199 2.86348 2.08664 2.09826 2.57929 2.08398 2.87532 2.87071 2.08611 2.09488 2.09498 2.09470 2.08245 2.09429 1.89795 1.99610 1.79639 1.92510 2.02512 1.84233 1.87661 1.99901 1.94427 1.85209 1.92209 1.87595 1.86271 1.82168 2.00058 1.86032 2.03602 1.84343 1.88860 1.83409 1.95101 1.90153 2.01598 1.88764 1.87086 2.05873 1.87305 1.89864 1.87435 1.88543 1.86492 1.99308 1.95270 1.87111 1.91991 1.86126 1.85767 1.78754 1.96274 1.93102 1.97967 1.94059 1.86371 1.92298 2.13693 2.22014 2.03856 2.12221 2.12241 2.01538 1.88781 1.89554 1.90765 1.89794 1.85276 1.95907 2.14776 2.17477 2.01203 1.93244 1.88608 1.89241 1.89021 1.84275 1.94655 1.95435 1.92620 1.87770 1.88154 1.87427 1.94814 1.94552 1.93265 1.88588 1.84840 1.89979 2.12886 2.12150 2.03280 1.95487 1.91006 1.90088 1.93840 1.90107 1.85553 2.24051 1.99744 2.04520 2.10798 2.17815 1.99705 1.95262 1.93776 1.93803 1.88581 1.88682 1.85920 1.92977 1.97637 1.92954 1.88126 1.85867 1.88355 2.98994 -1.09383 0.97053 2.68007 -1.35472 0.73416 0.46795 2.71635 -1.47796 -1.52996 0.71843 2.80731 2.67071 0.51217 -1.58349 -1.52441 2.60024 0.50458 0.55135 -1.60718 2.58034 -0.30924 2.91172 -2.50270 0.71825 1.72356 -1.33868 -1.13749 0.95833 3.06313 1.05837 -3.12900 -1.02420 3.07917 -1.10820 0.99660 -0.87065 -2.98824 1.28320 -3.07802 1.08757 -0.92417 1.18234 -0.93526 -2.94700 0.86402 3.05918 -1.19361 3.10181 -0.98622 1.04417 -1.15025 1.04491 3.07530 -0.45803 -2.58921 1.61161 -2.68481 1.46720 -0.61517 1.50005 -0.63113 -2.71349 0.21016 -2.92578 2.34625 -0.78970 -1.86287 1.28437 -0.62710 -2.77024 1.50933 1.48982 -0.65331 -2.65692 -2.78757 1.35248 -0.65113 1.06898 -1.08708 -3.09735 -1.14329 2.98384 0.97356 3.13224 0.97618 -1.03409 -0.88152 1.22377 -2.97250 1.35321 -2.82469 -0.73777 -2.92004 -0.81475 1.27217 0.28678 -2.91277 2.40639 -0.79316 -1.77609 1.30754 0.01355 -3.06902 3.07104 -0.01153 -1.09237 3.08008 0.96232 2.14278 0.03205 -2.08571 1.10034 -3.05028 -1.03482 -2.04690 0.08567 2.10113 0.01676 -3.13171 -3.11892 0.01580 3.14045 0.98289 -1.03882 -0.96567 -3.12323 1.13824 1.02584 -1.13172 3.12975 -2.09940 1.03179 0.04216 -3.10984 2.07999 -1.07201 3.13636 -0.01163 0.00542 3.14061 -0.00061 2.10773 -2.11043 -3.13644 -1.02809 1.03693 -2.06334 0.04989 2.16592 1.07222 -3.09774 -0.98171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.018283 0.003301 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.089494e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 5 39 4 5 9 22 5 6 7 23 8 10 24 25 11 26 27 13 14 28 12 29 30 12 15 11 16 31 32 33 17 34 35 36 37 38 40 41 42 43 44 18 45 46 19 47 20 21 48 49 50 51 52 53 1.4841 0.9909 1.5604 1.5465 1.5356 1.1102 1.5583 1.5564 1.5716 1.1104 1.5641 1.5328 1.112 1.1118 1.5619 1.1054 1.1089 1.5606 1.5527 1.1144 1.5221 1.1062 1.1102 1.3622 1.5071 1.5229 1.3598 1.1066 1.1072 1.0958 1.5548 1.1099 1.1084 1.1065 1.1032 1.1062 1.1075 1.1042 1.1065 1.0969 1.0964 1.5153 1.1042 1.1104 1.3649 1.1028 1.5215 1.5191 1.1039 1.1086 1.1086 1.1085 1.102 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 4 5 5 9 5 5 5 6 6 7 2 2 2 8 8 10 1 1 1 2 2 3 3 3 3 11 11 26 3 3 3 13 13 14 4 4 4 12 12 29 2 2 12 4 4 11 6 6 6 10 10 31 8 8 9 7 7 7 17 17 34 7 7 7 36 36 37 9 9 9 40 40 41 10 10 43 13 13 13 18 18 45 17 17 19 18 18 20 19 19 19 48 48 49 19 19 19 51 51 52 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 39 5 9 22 9 22 22 6 7 23 7 23 23 8 10 24 10 24 24 2 3 25 3 25 25 11 26 27 26 27 27 13 14 28 14 28 28 12 29 30 29 30 30 12 15 15 11 16 16 10 31 32 31 32 32 9 33 33 17 34 35 34 35 35 36 37 38 37 38 38 40 41 42 41 42 42 43 44 44 18 45 46 45 46 46 19 47 47 20 21 21 48 49 50 49 50 50 51 52 53 52 53 53 108.747 114.3551 102.9241 110.3088 116.0353 105.5564 107.5264 114.5239 111.3972 106.1213 110.1312 107.4853 106.7302 104.3688 114.6375 106.5868 116.651 105.6195 108.208 105.086 111.7848 108.9553 115.489 108.1575 107.2009 117.9534 107.3152 108.7828 107.3833 108.0416 106.8532 114.1918 111.8852 107.2074 110.0007 106.6445 106.436 102.4157 112.4532 110.6407 113.4309 111.1906 106.7804 110.1765 122.4405 127.2036 116.8059 121.5896 121.6038 115.4677 108.1678 108.6173 109.298 108.7409 106.1504 112.2455 123.0587 124.6052 115.2803 110.7258 108.0624 108.4237 108.3007 105.5838 111.5302 111.9776 110.3629 107.5837 107.8042 107.3857 111.6176 111.4701 110.7342 108.0572 105.9014 108.851 121.9753 121.5538 116.4699 112.0014 109.4355 108.9089 111.0625 108.9331 106.3147 128.3734 114.4445 117.1797 120.7783 124.7987 114.4221 111.8783 111.0284 111.0398 108.0496 108.1042 106.5239 110.5637 113.2405 110.5586 107.7861 106.493 107.9191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D150 D151 D152 39 39 39 5 5 5 9 9 9 22 22 22 4 4 4 9 9 9 22 22 22 4 4 5 5 22 22 6 6 6 7 7 7 23 23 23 5 5 5 7 7 7 23 23 23 5 5 5 6 6 6 23 23 23 2 2 2 10 10 10 24 24 24 2 2 8 8 24 24 3 3 3 26 26 26 27 27 27 3 3 3 14 14 14 28 28 28 3 3 3 13 13 13 28 28 28 4 4 29 29 30 30 2 2 15 15 2 2 2 12 12 12 4 4 4 16 16 16 4 4 11 11 7 7 7 34 34 34 35 35 35 13 13 45 45 46 46 17 17 47 47 18 18 18 21 21 21 18 18 18 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 2 3 25 8 10 24 8 10 24 8 10 24 1 3 25 1 3 25 1 3 25 12 15 12 15 12 15 1 2 25 1 2 25 1 2 25 11 26 27 11 26 27 11 26 27 13 14 28 13 14 28 13 14 28 12 29 30 12 29 30 12 29 30 11 16 11 16 11 16 10 31 32 10 31 32 10 31 32 17 34 35 17 34 35 17 34 35 36 37 38 36 37 38 36 37 38 9 33 9 33 9 33 8 33 8 33 40 41 42 40 41 42 6 31 32 6 31 32 43 44 43 44 18 45 46 18 45 46 18 45 46 19 47 19 47 19 47 20 21 20 21 48 49 50 48 49 50 51 52 53 51 52 171.3522 -62.6532 55.6406 153.5741 -77.6038 42.0856 26.8329 155.655 -84.6556 -87.6472 41.1749 160.8643 153.1238 29.4597 -90.6151 -87.2482 149.0877 29.0129 31.6916 -91.9726 147.9526 -17.7319 166.8126 -143.3931 41.1514 98.7494 -76.7062 -65.1942 54.8749 175.4708 60.6138 -179.3171 -58.7212 176.4048 -63.5262 57.0698 -50.0392 -171.3525 73.3834 -176.5046 62.1821 -53.082 67.5876 -53.7257 -168.9898 49.5098 175.2806 -68.3851 177.7123 -56.517 59.8173 -65.9065 59.8642 176.1986 -26.2637 -148.3735 92.3201 -153.8578 84.0325 -35.274 85.9217 -36.1881 -155.4945 11.9013 -167.7886 134.2891 -45.4008 -106.8804 73.4297 -35.7681 -158.5576 86.6414 85.5102 -37.2794 -152.0803 -159.562 77.6485 -37.1525 61.2479 -62.2839 -177.4678 -65.506 170.9621 55.7782 179.4643 55.9324 -59.2515 -50.4581 70.1675 -170.2625 77.5792 -161.7952 -42.2253 -167.2588 -46.6333 72.9367 16.4449 -166.8741 137.8866 -45.4325 -101.75 74.9309 0.7761 -175.8442 175.9602 -0.6601 -62.5456 176.5144 55.1733 122.8121 1.8721 -119.469 63.0742 -174.7381 -59.2694 -117.236 4.9517 120.4204 0.9568 -179.4332 -178.7182 0.8918 179.857 56.2421 -59.591 -55.4036 -179.0185 65.1484 58.7019 -64.913 179.254 -120.4385 58.9672 2.2576 -178.3367 119.0235 -61.5708 179.6857 -0.681 0.2939 179.9272 -0.006 120.7966 -120.8864 -179.6752 -58.8726 59.4444 -118.24 2.8355 124.0793 61.4139 -177.5106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 2.3132 0.3622 -0.0756 2.3426 -130.5033 -127.9501 -131.6263 0.4205 1.7832 0.7435 -0.4767 2.0764 -1.5997 0.4205 1.7832 0.7435 16.5649 -8.5427 -0.2073 -17.8981 -4.3405 -10.2685 2.7766 -5.6994 5.1476 -4.4357 -7149.9723 -2419.1259 -1344.7904 13.9257 -79.7323 7.3352 11.4600 47.6393 37.1365 -1599.1626 -1444.9318 -642.0991 23.9084 18.0001 11.9062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:20,21,14,16,15,17,18,13,11,12,8,6,19,7,10,9,4,3,2,5,1/E:(1,2)/CRV:4.3,7.3,10.3,13.3,15.3,16.3/rA:53OCCCCCCCC3C3CC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2s3;s3;s3;s4;s2;s4;s6s10;s8s9;s7;s7;s9;s10;s13;s17;s18;s19;s19;s2;s3;s4;s5;s6;s6;s7;s8;s8;s11;s11;s12;s13;s13;s14;s14;s14;s1;s15;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3944021 0.1651327 0.1457330 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= 266 266 267 267 267 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 18145 NPrTT= 89790 LenC2= 16059 LenP2D= 49753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.97D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 268 268 268 268 268 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -854.741285168741 -854.920102238263 -0.178817069522 -855.276303812673 -0.356201574409 -855.279398359627 -0.003094546954 -855.285398638680 -0.006000279053 -855.285777224715 -0.000378586034 -855.285815845378 -0.000038620663 -855.285819802448 -0.000003957070 -855.286015022732 -0.000195220285 -855.286015703186 -0.000000680454 -855.286015475046 0.000000228140 -855.286015891109 -0.000000416063 -855.286015894741 -0.000000003633 -855.286015894991 -0.000000000250 -855.286015895042 -0.000000000051 -855.286015895056 -0.000000000015 -855.286015895 16 8.519204815576e+02 -5.532379938712e+03 2.052510949776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.10088227e-01 1.42482762e-01 -2.97436017e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 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 1 -0.019639266 -0.001105153 0.023904596 0.007320944 0.000171379 -0.005034679 -0.008790368 0.000288814 0.000027060 -0.005789285 0.011338347 0.005001012 -0.010097260 0.003909745 -0.015684948 -0.003074514 0.000438590 -0.001043026 0.005844629 -0.004715647 -0.010348454 0.003380611 -0.003385122 -0.009956701 0.007416966 -0.006382159 0.012197101 0.002207088 0.004210634 0.007703460 -0.009240747 -0.001660131 0.002343995 -0.004200184 -0.008657667 -0.007251477 0.010172807 0.005367346 0.006016698 0.006133566 0.010895593 0.005554469 -0.001741304 -0.004055499 0.001269407 -0.002253352 0.002772633 -0.009542050 0.000211241 -0.005679331 -0.001106439 -0.010681726 0.003411657 0.004397152 0.006378079 -0.001934540 -0.001110480 -0.001913664 -0.001851829 0.001179096 -0.002795008 0.001918090 0.000306471 -0.002004095 0.009713338 0.004293802 0.002505715 -0.002932579 -0.007201798 0.006155452 -0.003213837 -0.000211220 0.009484959 -0.004923354 -0.008746799 0.007043592 0.002388480 -0.002008799 0.000253771 0.000827832 0.007345885 -0.003878380 0.001378642 0.007288754 -0.003686172 0.000701585 -0.008975235 -0.007428282 0.005195645 -0.001972316 -0.002253740 0.003857017 -0.004721672 -0.003457202 -0.006011777 0.005961267 -0.003214922 -0.009454338 -0.001846178 -0.003349107 -0.009279519 0.002447449 0.005640328 0.002438057 0.002736470 -0.000946373 -0.000773295 -0.006127905 -0.003726836 0.004494143 -0.000438986 0.007463102 0.000467804 0.001291450 0.013249237 0.001826652 0.011052777 0.008041197 0.000517078 0.005196935 -0.001086922 -0.006041388 -0.001919955 0.000393197 0.002685338 0.008032590 -0.002021343 -0.004475143 -0.007136786 -0.002228103 0.006959811 -0.002131904 0.002361319 0.006648698 -0.003645028 -0.009157423 -0.001981862 -0.004631956 -0.000915305 -0.007037261 0.004823003 -0.003024825 -0.003765198 0.003341142 0.005345170 -0.003180432 -0.006587798 0.008796040 0.001403941 0.001586540 0.004514155 -0.001641670 -0.006878083 -0.005875780 0.004918225 -0.000155620 0.008158320 0.002993615 0.001117713 0.023904596 0.006058812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.301335748034 -855.301356687515 -0.000020939482 -855.301356564641 0.000000122874 -855.301356755388 -0.000000190747 -855.301356768168 -0.000000012780 -855.301356770060 -0.000000001892 -855.301356770118 -0.000000000058 -855.301356770105 0.000000000013 -855.301356770 8 8.506071219756e+02 -5.485821693093e+03 2.030032666479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753499 -9.941628 -9.906511 -9.905151 -9.902038 -9.898951 -9.898622 -9.894658 -9.893672 -9.893382 -9.892689 -9.888726 -9.887966 -9.887713 -9.887607 -9.887044 -9.885089 -9.883269 -9.880693 -9.878874 -9.874828 -0.919215 -0.774150 -0.747394 -0.730896 -0.717667 -0.689486 -0.666064 -0.661717 -0.647110 -0.620361 -0.614400 -0.605425 -0.587884 -0.560591 -0.557592 -0.537414 -0.507728 -0.479928 -0.472679 -0.461435 -0.451391 -0.432477 -0.427960 -0.419660 -0.414599 -0.406134 -0.392400 -0.383801 -0.381794 -0.376519 -0.372383 -0.369542 -0.362008 -0.357403 -0.346613 -0.345540 -0.338852 -0.335914 -0.333305 -0.323932 -0.321090 -0.317168 -0.314094 -0.310862 -0.305102 -0.302431 -0.294684 -0.293491 -0.287569 -0.279812 -0.275025 -0.271166 -0.265377 -0.263318 -0.257119 -0.212299 -0.202813 -0.197354 -0.189753 -0.015491 -0.004459 -0.001180 0.032110 0.067118 0.085819 0.086830 0.093037 0.095099 0.100160 0.107341 0.112942 0.115223 0.118642 0.123640 0.128312 0.131123 0.133573 0.136631 0.140065 0.143475 0.145447 0.147654 0.150152 0.152249 0.157878 0.161447 0.164548 0.167296 0.169059 0.176036 0.182181 0.183803 0.187056 0.191363 0.193043 0.193697 0.195194 0.204583 0.205732 0.213433 0.216705 0.222265 0.228596 0.232865 0.234850 0.239937 0.242702 0.247357 0.248938 0.252573 0.259870 0.266614 0.274161 0.274854 0.283315 0.283996 0.291933 0.300509 0.301870 0.309643 0.318845 0.322090 0.330702 0.335604 0.337557 0.344685 0.347215 0.357641 0.361331 0.367321 0.374556 0.379017 0.384323 0.388970 0.399580 0.405939 0.409818 0.410672 0.415523 0.422948 0.430179 0.437425 0.441035 0.442686 0.447585 0.460076 0.471998 0.482895 0.491925 0.495762 0.501655 0.507358 0.509836 0.520114 0.529185 0.539719 0.546374 0.552552 0.559718 0.566054 0.572013 0.589860 0.598352 0.610558 0.621460 0.626317 0.659086 0.664003 0.670134 0.681262 0.685935 0.702266 0.724605 0.760784 0.764023 0.798111 0.829296 0.832138 0.863553 0.870386 0.873754 0.899892 0.910525 0.923082 0.931345 0.939422 0.952399 0.961735 0.968249 0.976307 0.986499 1.004248 1.019881 1.022626 1.028684 1.037764 1.044818 1.067011 1.085324 1.091401 1.098699 1.108232 1.109984 1.116709 1.119328 1.132830 1.144099 1.146195 1.153338 1.165601 1.177868 1.182403 1.205238 1.216607 1.221059 1.226476 1.249782 1.263305 1.280087 1.299161 1.315964 1.323083 1.344044 1.361674 1.375906 1.393431 1.437685 1.443259 1.496275 1.590442 1.653009 1.795217 22.387630 22.423221 22.492602 22.530944 22.593239 22.606196 22.621202 22.634486 22.636002 22.652936 22.654042 22.664842 22.685119 22.689090 22.713640 22.720633 22.744996 22.752494 22.756550 22.770207 41.545501 29.118049 15.959070 15.959135 15.958078 15.956495 15.956914 15.957458 15.957684 15.955756 15.957058 15.955307 15.956598 15.956019 15.957427 15.957109 15.956286 15.956520 15.956601 15.955495 15.956004 15.955317 2.511332 1.378947 1.345473 1.428209 1.445905 1.460398 1.404144 1.473011 1.474320 1.350666 1.411722 1.440670 1.515870 1.453114 1.474030 1.371988 1.333830 1.382320 1.134462 1.225617 1.285672 1.404388 1.112535 1.050948 1.081156 1.053315 1.044309 1.069659 1.012548 1.016001 1.102276 1.089251 1.102305 1.108345 1.102901 1.089687 1.124215 1.003573 1.124089 1.185169 1.109818 1.232973 1.184316 1.314021 1.398984 1.367219 1.344609 1.353708 1.408614 1.210947 1.308657 1.449077 1.530073 1.395330 1.582196 2.018599 1.270258 1.186049 1.205367 1.320275 1.419930 1.389741 1.381397 1.102156 1.163510 1.107589 1.226875 1.299520 1.155769 1.152701 1.072637 1.216752 1.128994 1.049315 1.071651 1.062200 1.136142 1.136803 1.143189 1.193438 1.213104 1.117113 1.203860 1.109879 1.120308 1.251506 1.157652 1.201890 1.071474 1.126440 1.105196 1.190916 1.255574 1.240903 1.532271 1.243671 1.226051 1.344342 1.166578 1.286626 1.310170 1.234632 1.290450 1.253543 1.500748 1.372908 1.324483 1.486388 1.305378 1.352419 1.165149 1.381728 1.466158 1.447247 1.620155 1.453535 1.548847 1.550620 1.544708 1.568154 1.559452 1.613587 1.665598 1.146585 1.406959 1.517759 1.630238 1.889623 1.536749 2.185529 1.859035 2.463228 1.958050 1.809220 1.909681 1.798456 2.335411 1.487376 1.900799 2.393200 2.144252 1.864744 1.783244 1.947749 1.574611 1.833461 2.271658 1.901255 1.971128 2.029680 2.304627 2.323104 1.955161 1.972506 2.184930 1.963009 2.260770 2.252967 2.303960 2.483005 1.906940 2.176446 2.223403 2.336007 2.267744 2.437941 1.956308 1.925371 2.139028 2.226091 2.194391 1.998054 2.237902 2.169079 2.003316 2.267004 2.585844 2.647014 2.720503 2.729638 2.840422 3.067755 2.775400 2.948579 3.031525 2.958370 3.036008 2.995217 2.980945 3.012069 2.950278 3.052211 2.834073 2.986471 2.856088 2.872437 2.782530 2.812354 2.742977 2.694396 2.636167 2.578571 2.758160 2.621684 2.715059 2.724648 2.725080 2.695441 2.858352 2.746599 2.895131 2.766641 2.753765 2.697519 2.704550 2.693043 2.744595 2.838657 2.769383 2.774803 2.673423 2.710663 2.895507 2.797698 2.847068 2.875934 2.894020 2.883362 3.072019 3.098690 3.306891 4.859794 57.413276 57.409593 57.402163 57.412748 57.413776 57.393184 57.405855 57.402250 57.404792 57.398952 57.395750 57.396726 57.391911 57.394332 57.386688 57.384508 57.393815 57.394813 57.392546 57.385627 105.846436 8.506071219756D+02 PT8598S 2017-08-27T12:14:13.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13227 0.85949 0.94049 0.91383 1.11237 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13237 0.85942 0.94475 0.92921 1.11358 1.33304 0.98460 0.35391 0.52748 0.27530 1.17429 0.81388 0.72056 0.63464 0.87807 0.87388 0.88558 0.13333 0.03799 0.07485 1.17434 0.81397 0.71898 0.60835 0.85909 0.85434 0.89821 0.01430 -0.03680 0.11792 1.17433 0.81394 0.72089 0.63143 0.89389 0.86458 0.86218 0.12968 0.08323 0.11111 1.17447 0.81388 0.73762 0.62465 0.92137 0.91701 0.69257 0.18863 0.12112 -0.00042 1.17430 0.81415 0.72196 0.64688 0.85122 0.88575 0.91678 0.05904 0.19437 0.18297 1.17436 0.81404 0.71625 0.61833 0.85374 0.85369 0.88868 0.03181 0.01224 0.09832 1.17430 0.81415 0.72471 0.66193 0.90302 0.84959 0.91025 0.17691 0.09664 0.19105 1.17447 0.81395 0.75626 0.38355 0.79487 0.87502 0.88059 0.13864 -0.13959 -0.07250 1.17450 0.81397 0.76200 0.35097 0.76478 0.87008 0.90630 0.08913 -0.15597 -0.16920 1.17426 0.81410 0.71986 0.72008 0.87391 0.90392 0.89447 0.17145 0.17542 0.18009 1.17443 0.81408 0.74573 0.56354 0.80644 0.90644 0.87734 0.22648 0.18454 0.12553 1.17433 0.81414 0.72206 0.65681 0.88696 0.89102 0.86594 0.13382 0.16222 0.14551 1.17425 0.81428 0.72276 0.72111 0.91224 0.88500 0.90757 0.23399 0.18966 0.22768 1.17419 0.81431 0.72337 0.72657 0.91747 0.90895 0.90750 0.22776 0.20514 0.21610 1.17438 0.81421 0.74247 0.65877 0.80362 0.91438 0.91514 0.29738 0.27613 0.19224 1.17425 0.81416 0.72266 0.65409 0.89852 0.89969 0.87609 0.17210 0.14053 0.12118 1.17444 0.81405 0.74866 0.50063 0.89132 0.87375 0.81965 0.05265 0.19696 0.23280 1.17448 0.81410 0.75611 0.37915 0.89718 0.84738 0.79523 -0.02805 -0.10882 0.10561 1.17423 0.81432 0.72574 0.72361 0.90808 0.89229 0.91815 0.21637 0.18079 0.23060 1.17421 0.81430 0.72374 0.72771 0.91961 0.89853 0.90588 0.23906 0.18657 0.20352 0.51084 0.25496 0.51656 0.27620 0.51373 0.26748 0.52009 0.26988 0.51762 0.26356 0.51329 0.27843 0.51691 0.28294 0.51460 0.28004 0.50914 0.26753 0.51451 0.26723 0.51379 0.27330 0.51532 0.24972 0.51839 0.27461 0.51346 0.27046 0.51133 0.27172 0.51360 0.25461 0.51118 0.27346 0.49082 0.17726 0.50950 0.27316 0.51070 0.26781 0.50673 0.25109 0.51436 0.27212 0.51410 0.26579 0.51701 0.26147 0.51243 0.28098 0.51654 0.26914 0.51169 0.26016 0.50764 0.27671 0.50787 0.27690 0.50729 0.27132 0.51334 0.25955 0.50783 0.27399 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O 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 H -0.453661 -0.227071 -0.022700 -0.285266 -0.190912 -0.447406 -0.061451 -0.502553 0.394740 0.593440 -0.627546 -0.424552 -0.452812 -0.788541 -0.821340 -0.788718 -0.473279 -0.304923 0.367625 -0.784180 -0.793131 0.234203 0.207239 0.218797 0.210029 0.218821 0.208281 0.200149 0.205360 0.223333 0.218266 0.212907 0.234957 0.206999 0.216083 0.216949 0.231787 0.215360 0.331921 0.217337 0.221486 0.242185 0.213527 0.220115 0.221518 0.206594 0.214321 0.228149 0.215654 0.215229 0.221396 0.227114 0.218174 0.00000 9.19416986e-01 2.63185245e-01 -4.29853782e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3369 0.6690 -0.1093 2.4332 -130.3106 -128.2402 -131.8195 0.0287 2.2323 1.3204 -0.1872 1.8832 -1.6961 0.0287 2.2323 1.3204 28.1668 -9.5815 1.8378 -16.8276 -3.8396 -13.2566 0.5394 -2.5752 6.2885 -4.6238 -7324.5181 -2517.1752 -1311.6486 38.6762 -104.4944 55.7709 -1.1192 24.8786 31.9767 -1650.1289 -1473.4156 -657.1568 22.0141 11.1114 29.0099 0 -855.3013568 8.332E-9 6.166E-6 -0.1391514,1.400143,-1.2609916,0.0213224,1.6596735,0.9816759 C01 [X(C20H32O1)] 0.919417 0.2631852 -0.0429854 @ -0.000002267 -0.000009623 -0.000020464 0.000006403 0.000011247 -0.000009147 -0.000005297 -0.000007341 0.000005161 -0.000011095 -0.000005480 -0.000000864 -0.000018343 0.000005099 0.000024168 -0.000005641 0.000003677 -0.000007775 0.000007711 -0.000002860 -0.000007142 0.000004637 0.000010575 -0.000015578 -0.000006611 -0.000013654 -0.000007358 0.000005114 0.000010386 -0.000006120 -0.000010988 -0.000001024 0.000011445 0.000007018 -0.000001693 0.000000016 0.000014896 -0.000004192 -0.000004754 0.000002041 0.000003917 0.000012922 -0.000002034 0.000002475 -0.000005433 0.000004055 -0.000001227 -0.000001000 -0.000013539 0.000010230 0.000016861 0.000010817 -0.000006348 0.000001203 -0.000007539 -0.000000362 0.000001995 0.000000574 -0.000004511 0.000000983 0.000000789 0.000004273 0.000003585 -0.000002129 -0.000000082 -0.000004140 0.000002981 -0.000001767 -0.000000478 0.000002817 0.000002359 -0.000002424 0.000005994 -0.000001467 -0.000004657 0.000004485 -0.000000189 0.000000180 -0.000003221 0.000001541 0.000005266 -0.000002578 -0.000003851 0.000009591 -0.000000378 0.000002727 -0.000005925 -0.000001115 0.000003803 -0.000003666 0.000002967 0.000002987 0.000001307 0.000008954 -0.000003253 0.000001507 -0.000002724 -0.000000549 -0.000009798 -0.000008078 -0.000003265 0.000005225 -0.000002803 -0.000000724 0.000002674 0.000001048 -0.000001178 0.000000810 -0.000003149 -0.000001951 0.000005401 0.000002182 -0.000004104 0.000005450 0.000003923 -0.000000161 0.000004674 0.000001196 -0.000003491 -0.000005514 -0.000002659 -0.000003737 -0.000008794 -0.000002344 -0.000000049 -0.000004227 0.000002293 0.000004333 -0.000002668 0.000001221 0.000006977 0.000001176 0.000003702 0.000002699 -0.000001456 -0.000000586 -0.000001837 -0.000002004 -0.000001594 -0.000002192 0.000001686 -0.000002956 -0.000001110 0.000002734 -0.000000312 0.000000285 -0.000001567 0.000002578 -0.000000888 -0.000000089 0.000008272 0.000000878 0.000005184 -0.000001294 0.000000795 0.000002305 0.000002604 0.000002899 0.000009532 256.21339999999987 AuxInfo=1/0/N:20,21,14,16,15,17,18,13,11,12,8,6,19,7,10,9,4,3,2,5,1/E:(1,2)/CRV:4.3,7.3,10.3,13.3,15.3,16.3/rA:53OCCCCCCCC3C3CC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2s3;s3;s3;s4;s2;s4;s6s10;s8s9;s7;s7;s9;s10;s13;s17;s18;s19;s19;s2;s3;s4;s5;s6;s6;s7;s8;s8;s11;s11;s12;s13;s13;s14;s14;s14;s1;s15;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000122837 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H32O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:20,21,14,16,15,17,18,13,11,12,8,6,19,7,10,9,4,3,2,5,1/E:(1,2)/CRV:4.3,7.3,10.3,13.3,15.3,16.3/rA:53OCCCCCCCC3C3CC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2s3;s3;s3;s4;s2;s4;s6s10;s8s9;s7;s7;s9;s10;s13;s17;s18;s19;s19;s2;s3;s4;s5;s6;s6;s7;s8;s8;s11;s11;s12;s13;s13;s14;s14;s14;s1;s15;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21197.inp" -scrdir="/scratch/" chk=000122837-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 000122837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 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 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000037 0.079256 0.023824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.246045e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1749.8805160063 274 632 274 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C20H32O 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 0 256.21339999999987 AuxInfo=1/0/N:20,21,14,16,15,17,18,13,11,12,8,6,19,7,10,9,4,3,2,5,1/E:(1,2)/CRV:4.3,7.3,10.3,13.3,15.3,16.3/rA:53OCCCCCCCC3C3CC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s2s3;s3;s3;s4;s2;s4;s6s10;s8s9;s7;s7;s9;s10;s13;s17;s18;s19;s19;s2;s3;s4;s5;s6;s6;s7;s8;s8;s11;s11;s12;s13;s13;s14;s14;s14;s1;s15;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3944021 0.1651327 0.1457329 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= 18145 NPrTT= 89790 LenC2= 16059 LenP2D= 49753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.97D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 268 268 268 268 268 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -854.798202116250 -854.959507286921 -0.161305170671 -855.288807952339 -0.329300665418 -855.293048434998 -0.004240482659 -855.300537825628 -0.007489390630 -855.300795521149 -0.000257695520 -855.300841180419 -0.000045659271 -855.300846327580 -0.000005147161 -855.301348180026 -0.000501852446 -855.301348596684 -0.000000416658 -855.301348546395 0.000000050289 -855.301348938320 -0.000000391925 -855.301348943900 -0.000000005580 -855.301348944215 -0.000000000316 -855.301348944345 -0.000000000130 -855.301348944384 -0.000000000039 -855.301348944 16 8.506071727753e+02 -5.485821750191e+03 2.030032712465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367586. IVT= 247636 IEndB= 247636 NGot= 939524096 MDV= 229554811 LenX= 229554811 LenY= 229479294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720135251. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 2.63D+02 8.51D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 6.15D+01 2.61D+00. 159 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.15D-01 3.17D-02. 159 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.07D-05 4.44D-04. 67 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.61D-09 2.55D-06. 3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.05D-13 1.89D-08. 1 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.20D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.20D-14 Solved reduced A of dimension 707 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.279 5.632 210.200 -13.634 -4.043 198.450 363.168 3.768 319.464 -21.120 -4.168 374.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6386.600S 2017-08-27T12:41:04.000+02:00 -18.75350 -9.94162 -9.90652 -9.90516 -9.90204 -9.89895 -9.89862 -9.89466 -9.89367 -9.89339 -9.89268 -9.88872 -9.88797 -9.88771 -9.88760 -9.88705 -9.88509 -9.88327 -9.88069 -9.87887 -9.87483 -0.91921 -0.77415 -0.74740 -0.73090 -0.71767 -0.68949 -0.66606 -0.66171 -0.64711 -0.62036 -0.61440 -0.60543 -0.58788 -0.56059 -0.55759 -0.53741 -0.50773 -0.47993 -0.47268 -0.46144 -0.45139 -0.43247 -0.42796 -0.41966 -0.41460 -0.40613 -0.39240 -0.38380 -0.38180 -0.37652 -0.37238 -0.36954 -0.36201 -0.35740 -0.34661 -0.34554 -0.33885 -0.33591 -0.33331 -0.32393 -0.32109 -0.31717 -0.31409 -0.31086 -0.30510 -0.30243 -0.29468 -0.29349 -0.28757 -0.27981 -0.27502 -0.27116 -0.26538 -0.26332 -0.25712 -0.21230 -0.20281 -0.19736 -0.18975 -0.01549 -0.00446 -0.00118 0.03211 0.06712 0.08582 0.08683 0.09304 0.09510 0.10016 0.10734 0.11294 0.11523 0.11864 0.12364 0.12831 0.13112 0.13357 0.13663 0.14007 0.14348 0.14545 0.14765 0.15015 0.15225 0.15788 0.16145 0.16455 0.16730 0.16906 0.17603 0.18218 0.18380 0.18706 0.19137 0.19305 0.19370 0.19520 0.20459 0.20573 0.21343 0.21670 0.22226 0.22860 0.23287 0.23486 0.23994 0.24270 0.24736 0.24894 0.25258 0.25987 0.26662 0.27417 0.27485 0.28332 0.28400 0.29194 0.30051 0.30188 0.30964 0.31884 0.32210 0.33070 0.33560 0.33756 0.34469 0.34722 0.35764 0.36133 0.36732 0.37456 0.37902 0.38432 0.38897 0.39958 0.40594 0.40982 0.41068 0.41552 0.42295 0.43018 0.43743 0.44104 0.44268 0.44759 0.46007 0.47200 0.48289 0.49192 0.49576 0.50166 0.50736 0.50983 0.52011 0.52918 0.53972 0.54637 0.55255 0.55973 0.56606 0.57201 0.58989 0.59835 0.61056 0.62146 0.62632 0.65908 0.66400 0.67013 0.68127 0.68594 0.70227 0.72461 0.76078 0.76401 0.79812 0.82930 0.83214 0.86355 0.87039 0.87375 0.89990 0.91053 0.92308 0.93135 0.93943 0.95240 0.96173 0.96825 0.97630 0.98650 1.00425 1.01989 1.02262 1.02868 1.03776 1.04482 1.06701 1.08533 1.09140 1.09870 1.10823 1.10999 1.11671 1.11933 1.13283 1.14411 1.14619 1.15334 1.16560 1.17787 1.18240 1.20524 1.21661 1.22106 1.22648 1.24978 1.26331 1.28009 1.29917 1.31596 1.32308 1.34404 1.36167 1.37591 1.39343 1.43769 1.44326 1.49628 1.59045 1.65301 1.79522 22.38763 22.42322 22.49260 22.53094 22.59324 22.60619 22.62120 22.63449 22.63600 22.65293 22.65404 22.66484 22.68511 22.68909 22.71364 22.72063 22.74500 22.75250 22.75655 22.77021 41.54550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O 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 H -0.453656 -0.227123 -0.022656 -0.285218 -0.190880 -0.447475 -0.061441 -0.502509 0.394777 0.593377 -0.627420 -0.424560 -0.452882 -0.788584 -0.821318 -0.788707 -0.473281 -0.304957 0.367624 -0.784155 -0.793159 0.234195 0.207236 0.218768 0.210041 0.218819 0.208279 0.200148 0.205344 0.223317 0.218243 0.212864 0.234949 0.207010 0.216092 0.216970 0.231801 0.215367 0.331919 0.217331 0.221480 0.242179 0.213532 0.220115 0.221520 0.206610 0.214333 0.228150 0.215653 0.215227 0.221406 0.227119 0.218187 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 O C C C C C C C C C C C C C C C C C C C C -0.121737 0.007072 0.184581 -0.066450 0.019160 -0.020377 0.138706 -0.073847 0.394777 0.593377 -0.196313 -0.189611 -0.029780 -0.124446 -0.140328 -0.355061 -0.045151 -0.090623 0.367624 -0.125125 -0.126447 0.00000 9.12323298e-01 -2.87447414e-01 4.00472046e-02 2.41279057e+02 5.63174213e+00 2.10199502e+02 -1.36337882e+01 -4.04269166e+00 1.98450050e+02 -13.3039 -5.3907 -0.0007 -0.0004 0.0002 7.3748 12.7681 17.0714 28.3683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1533 13.4943 26.2438 38.5425 56.2654 76.2016 88.8866 95.7594 119.8093 145.3311 147.2437 163.9655 176.6080 184.4939 194.2945 203.5744 223.5174 248.8379 261.9116 283.8562 286.3729 293.5242 310.8154 325.6631 331.4653 355.1626 376.3402 390.6032 398.4379 416.5047 454.2972 484.8226 491.4491 496.9000 524.7372 572.8934 587.1169 618.1065 645.9288 671.9216 715.4044 741.8544 773.3002 792.4263 799.4624 814.0100 828.0241 858.5259 862.8380 891.5722 898.0863 924.5222 940.4723 946.3811 947.6841 961.2761 962.8579 975.4432 979.5704 994.4403 1008.8948 1010.0374 1016.6494 1024.8721 1040.0911 1045.7403 1058.1585 1081.4882 1081.7447 1086.0115 1115.1906 1124.1227 1129.5312 1138.7116 1152.4585 1178.7171 1181.8534 1194.2951 1200.8622 1203.9231 1230.2861 1234.8962 1249.2089 1261.5509 1268.1324 1272.3042 1279.6064 1289.1117 1294.0336 1297.5034 1308.4009 1315.2354 1317.5430 1321.9811 1335.5928 1346.2128 1350.4486 1359.4773 1365.2860 1385.2568 1388.0477 1390.0184 1398.0611 1399.1983 1428.9745 1454.6464 1454.7265 1458.5460 1459.8597 1467.7281 1468.0576 1470.6749 1470.7687 1474.0168 1475.8086 1479.1291 1481.8684 1489.9028 1653.8868 1666.4273 1695.7951 2919.8700 2938.2373 2946.1029 2955.8470 2956.6495 2961.6889 2963.3552 2963.9839 2966.8346 2968.7329 2973.7997 2974.7349 2977.3755 2985.2888 3010.3494 3026.6440 3027.1665 3027.8434 3031.1243 3041.2817 3045.3975 3049.8353 3062.2173 3065.0073 3078.6794 3079.0886 3082.8767 3084.2940 3092.0380 3140.9626 3183.5854 3555.3597 3.6664 2.8099 3.6887 3.4297 3.2932 2.9783 2.9299 2.5223 1.1952 1.1636 2.5262 2.6905 2.0831 1.3455 1.9333 1.8407 1.9795 2.1554 3.0870 2.9226 2.2625 1.1540 3.2028 2.8176 3.1500 3.9795 2.5423 2.8643 2.5910 2.4330 2.3374 2.4118 3.1126 2.8215 2.8672 2.6204 2.8919 2.9940 3.4410 2.2706 1.3903 1.3939 2.3490 2.2683 1.3086 2.1830 1.6777 2.0268 2.8369 2.1936 2.6998 1.3648 1.7375 2.0847 1.4017 1.8924 1.9157 1.9100 1.8238 1.2500 2.0373 1.9399 1.8735 1.8888 2.2902 1.7183 2.1796 1.6674 2.0582 1.7478 2.6847 1.8043 2.3239 1.6273 1.8359 1.2340 1.5036 1.3352 1.5669 2.1385 1.5648 1.6202 1.6208 1.3039 1.3628 1.2389 1.4813 1.2582 1.4221 1.5518 1.4016 1.9788 1.6905 1.2418 1.3674 1.3596 1.3523 1.4441 1.3673 1.4191 1.3064 1.2754 1.2294 1.2770 1.1907 1.0520 1.0520 1.0713 1.0716 1.0749 1.0657 1.0480 1.0742 1.0801 1.0651 1.0898 1.0811 1.0503 5.2779 6.8491 6.4923 1.0803 1.0809 1.0809 1.0665 1.0373 1.0670 1.0393 1.0635 1.0741 1.0381 1.0558 1.0506 1.0760 1.0629 1.0948 1.0990 1.0981 1.0970 1.0963 1.0952 1.0922 1.1014 1.0975 1.0936 1.0997 1.0973 1.0977 1.0623 1.0957 1.0956 1.1137 1.0656 0.0002 0.0003 0.0015 0.0030 0.0061 0.0102 0.0136 0.0136 0.0101 0.0145 0.0323 0.0426 0.0383 0.0270 0.0430 0.0449 0.0583 0.0786 0.1248 0.1387 0.1093 0.0586 0.1823 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0.6690 1.7873 0.5982 1.5705 1.0350 3.5383 16.3898 1.5851 5.6263 91.7725 3.2152 0.5626 1.1675 7.8931 0.4813 0.7048 1.6832 0.6236 2.6301 1.6826 6.7770 3.3449 1.8689 11.0076 5.5347 10.7935 1.2822 0.0809 1.2345 6.6579 5.4795 0.1613 24.2852 3.5774 7.4587 22.2972 24.1144 0.9529 0.4889 66.4287 8.1246 14.1524 0.7014 0.7892 6.7241 9.3367 0.4706 4.0936 4.3015 4.4649 3.1981 20.4423 18.4147 2.6252 0.7626 3.1653 8.9030 2.2874 2.0226 20.1596 11.9992 1.6174 10.4198 2.2887 2.9026 2.4137 2.2930 2.9177 11.9060 32.5167 17.2608 12.0176 2.1837 5.8210 7.0067 6.4682 4.6795 5.2070 0.3628 2.5224 1.9020 7.3576 2.6250 0.9668 2.5918 5.6934 1.8487 8.4915 16.5136 21.9949 10.2633 17.4154 5.9673 10.0010 6.9368 6.7331 3.1952 8.6640 4.5775 19.3900 12.4880 12.5639 11.4280 14.8656 7.3107 18.6239 29.8615 6.6707 3.3657 20.1927 12.1386 25.7294 41.0035 36.6882 45.4360 52.5737 35.7066 26.7168 30.3603 13.9269 51.0267 30.7982 67.1919 31.8084 35.0393 23.6056 5.9176 49.8856 26.7776 20.4452 49.4319 47.1823 34.7989 30.7418 47.6988 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