Gaussian 09 GINC-KIMIK2023 CBGUSER 000145491 EM64L-G09RevD.01 21-Jul-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 268.2273999999999 0 1 AuxInfo=1/0/N:20,21,22,17,18,19,14,12,13,8,9,16,15,11,4,3,7,5,10,6,2,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:52NN2C3C3C3CC3CCCC3CCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;s2s4s6;s1;s1;;s10;s8;s9;s12s13;s3s11;s4s11;s6;s6;s6;s10;s10;s10;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18635.inp" -scrdir="/scratch/" chk=000145491.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 000145491 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 6 6 6 6 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 8 9 5 7 4 5 15 7 16 7 17 18 19 12 23 24 13 25 26 11 20 21 22 15 16 14 27 28 14 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.3646 1.4637 1.464 1.4133 1.3157 1.4304 1.344 1.4279 1.4547 1.3329 1.4868 1.5405 1.5416 1.5417 1.5276 1.0968 1.0965 1.5274 1.0922 1.0984 1.4838 1.5416 1.5427 1.5427 1.3523 1.4723 1.5275 1.0956 1.0974 1.5276 1.0971 1.0956 1.0956 1.0969 1.0752 1.0772 1.0951 1.0959 1.0962 1.0951 1.0962 1.0959 1.0959 1.0964 1.0964 1.0966 1.0965 1.0958 1.096 1.0965 1.0963 1.0966 1.0966 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 5 4 4 5 3 3 7 1 1 2 7 7 7 17 17 18 2 2 4 1 1 1 12 12 23 1 1 1 13 13 25 11 11 11 20 20 21 10 10 15 8 8 8 14 14 27 9 9 9 14 14 29 12 12 12 13 13 31 3 3 11 4 4 11 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 10 10 10 44 44 45 10 10 10 47 47 48 10 10 10 50 50 51 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 9 9 7 5 15 15 7 16 16 2 3 3 17 18 19 18 19 19 4 6 6 12 23 24 23 24 24 13 25 26 25 26 26 20 21 22 21 22 22 15 16 16 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 11 33 33 11 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 122.244 122.2485 115.3483 106.5959 107.9136 109.8668 142.2196 103.5497 107.539 148.9114 125.3707 123.821 110.8083 109.7391 110.2312 110.2274 108.9879 108.9783 108.6446 111.1325 125.076 123.7914 109.9085 109.3307 111.5369 110.266 108.7351 107.0231 109.9207 114.3871 108.0314 110.5382 108.8717 104.8266 109.8447 110.3391 110.3399 108.869 108.8741 108.534 127.994 121.748 110.2581 111.3134 109.8524 109.437 109.848 109.1334 107.1603 111.3254 109.5184 109.7918 109.2455 109.6838 107.1818 110.7896 109.8776 109.5384 109.8659 109.5668 107.1283 104.9216 126.7602 128.3045 107.4146 126.9607 125.6247 112.0375 111.0946 110.9573 107.3539 107.3324 107.8599 111.9651 110.9201 111.1386 107.2937 107.3969 107.9256 111.1742 111.3424 111.358 107.5631 107.6058 107.6044 111.3039 110.8592 112.1917 107.4437 107.749 107.0621 112.1053 111.2519 110.9132 107.7143 107.1161 107.5169 111.958 111.9452 110.6003 108.4754 106.8202 106.7732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 5 5 5 9 9 9 5 5 5 8 8 8 7 7 5 5 5 5 15 15 4 4 15 15 4 4 5 5 3 3 16 16 3 3 7 7 17 17 18 18 19 19 7 7 7 18 18 18 19 19 19 7 7 7 17 17 17 19 19 19 7 7 7 17 17 17 18 18 18 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 20 20 21 21 22 22 11 11 11 21 21 21 22 22 22 11 11 11 20 20 20 22 22 22 11 11 11 20 20 20 21 21 21 10 10 16 16 10 10 15 15 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 7 7 4 4 4 4 5 5 5 5 15 15 15 15 7 7 7 7 16 16 16 16 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 3 2 3 12 23 24 12 23 24 13 25 26 13 25 26 1 3 4 6 7 16 7 16 1 2 1 2 11 33 11 33 2 6 2 6 11 34 11 34 2 4 2 4 2 4 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 14 27 28 14 27 28 14 27 28 14 29 30 14 29 30 14 29 30 15 16 15 16 15 16 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 3 33 3 33 4 34 4 34 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 32 -29.9924 150.0037 145.206 -34.7979 -127.5779 111.2607 -6.9021 56.915 -64.2464 177.5908 127.6003 2.5699 -113.7289 -56.8928 178.0768 61.778 -179.991 0.0125 -0.0095 -179.9546 0.0042 -179.9969 179.9944 -0.0066 179.9932 -0.0102 0.0082 -179.9952 0.0022 178.7426 179.987 -1.2726 0.0036 179.9495 -179.9944 -0.0485 0.008 179.977 -179.9941 -0.025 -120.0586 60.0031 119.8982 -60.0401 -0.0297 -179.968 -64.3665 175.5644 55.5806 56.4311 -63.6381 176.3782 174.8466 54.7774 -65.2063 63.8869 -55.9367 -176.0079 -56.6086 -176.4323 63.4966 -175.2333 64.943 -55.1281 -179.8727 -59.9531 60.1431 -59.3856 60.534 -179.3698 59.2452 179.1648 -60.739 -53.9174 -175.8112 66.7979 66.681 -55.2128 -172.6037 -176.2689 61.8373 -55.5535 53.8653 -67.0523 175.5184 -178.9231 60.1593 -57.27 -64.2872 174.7952 57.3659 -120.0215 59.9913 119.9476 -60.0397 0.0163 -179.971 57.2601 176.7926 -63.5677 178.1808 -62.2867 57.353 -63.6648 55.8677 175.5074 63.1619 -57.5244 -177.1506 -57.4551 -178.1414 62.2324 -175.8237 63.49 -56.1362 61.0165 -61.0444 -179.9801 -178.3627 59.5763 -59.3594 -59.9974 177.9417 59.006 -179.9858 1.3002 0.0027 -178.7114 179.9823 0.0128 -0.007 -179.9765 53.7994 175.3856 -67.1879 175.6958 -62.718 54.7085 -67.0941 54.492 171.9186 -53.7775 -175.3705 67.193 67.2999 -54.2932 -171.7296 -175.4933 62.9136 -54.5228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 16372 LenP2D= 50744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.70D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00230 0.00230 0.00262 0.00632 0.00640 0.00918 0.00971 0.00985 0.01150 0.01425 0.01483 0.01556 0.01720 0.02003 0.02094 0.02255 0.02304 0.02316 0.02356 0.02414 0.02764 0.03580 0.04092 0.04351 0.04487 0.04751 0.04936 0.05032 0.05043 0.05165 0.05169 0.05364 0.05381 0.05413 0.05414 0.05447 0.05449 0.05470 0.05475 0.05478 0.05526 0.05537 0.05579 0.05581 0.05586 0.05622 0.05937 0.06132 0.06933 0.08019 0.08053 0.08097 0.08237 0.09159 0.09273 0.09409 0.12025 0.12411 0.14938 0.14943 0.15119 0.15202 0.15437 0.15868 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16010 0.16018 0.16025 0.16031 0.16191 0.16553 0.19986 0.22644 0.23815 0.24391 0.24550 0.25000 0.25079 0.25251 0.26147 0.28066 0.28276 0.28294 0.28348 0.28380 0.28425 0.28512 0.28749 0.29205 0.29789 0.30615 0.33219 0.33864 0.33974 0.33993 0.34022 0.34031 0.34046 0.34057 0.34061 0.34062 0.34069 0.34076 0.34083 0.34085 0.34089 0.34095 0.34102 0.34111 0.34123 0.34135 0.34143 0.34145 0.34151 0.34163 0.34175 0.34183 0.34210 0.34245 0.34336 0.34575 0.34649 0.35264 0.35743 0.36204 0.36477 0.36752 0.37689 0.40076 0.50476 0.51924 0.53968 0.58755 0.60418 RFO step: Lambda=-4.39272930D-06. 1 2 3 0.00212136 0.00000398 0.00000000 0.00000179 0.00000053 0.00000053 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 2.56452 2.80473 2.79462 2.74413 2.56417 2.72323 2.70010 2.72968 2.76922 2.67675 2.87466 2.94811 2.94780 2.92458 2.92072 2.09830 2.07934 2.92501 2.07690 2.09781 2.89328 2.94552 2.94578 2.92982 2.68602 2.74503 2.92383 2.09058 2.09200 2.92323 2.09184 2.09095 2.08956 2.09765 2.06359 2.06624 2.08586 2.09014 2.08815 2.08592 2.08818 2.09009 2.09069 2.08544 2.08561 2.08880 2.09257 2.08894 2.08875 2.08880 2.09252 2.09016 2.09028 2.08997 2.13418 2.13391 2.01481 1.84165 1.83593 1.88062 2.56662 1.86248 1.88951 2.53119 2.05388 2.28844 1.94087 1.89503 1.89617 1.94355 1.90624 1.91089 1.91153 1.94385 2.12286 2.21647 1.92920 1.88615 1.86973 1.91454 1.95966 1.90262 1.92827 1.90242 1.89245 1.94045 1.91320 1.88592 1.91510 1.91563 1.94191 1.89890 1.89599 1.89563 2.22196 2.17585 1.88538 1.93981 1.89951 1.90107 1.93086 1.91755 1.87356 1.93798 1.90031 1.90049 1.91600 1.93277 1.87489 1.92999 1.92733 1.90919 1.92272 1.90916 1.86419 1.88382 2.22497 2.17439 1.88544 2.21799 2.17975 1.94565 1.91362 1.93380 1.89371 1.88547 1.89020 1.94551 1.93437 1.91360 1.88493 1.89366 1.89039 1.91584 1.93773 1.93829 1.89915 1.89890 1.87278 1.93244 1.93095 1.94022 1.89279 1.88094 1.88469 1.94032 1.93236 1.93058 1.88094 1.88476 1.89308 1.94136 1.94164 1.92264 1.88976 1.88331 1.88309 0.01621 -3.12368 -3.09849 0.04481 -2.15031 2.03761 -0.01017 0.96610 -1.12917 3.10624 2.14742 0.01032 -2.03877 -0.96899 -3.10609 1.12800 3.13967 -0.00330 0.00253 -3.13708 -0.00109 3.13803 -3.13864 0.00048 -3.14051 0.00270 -0.00600 3.13721 -0.00070 -3.13746 -3.13511 0.01131 -0.00095 3.13853 -3.13846 0.00103 -0.00008 3.13797 3.13738 -0.00774 -2.09936 1.04454 2.11248 -1.02680 0.00579 -3.13350 -1.02643 -3.12373 1.07403 1.03855 -1.05875 3.13901 3.13152 1.03422 -1.05121 1.03121 -1.06884 3.12834 -1.03306 -3.13311 1.06407 -3.12563 1.05750 -1.02850 -3.13391 -1.03342 1.04875 -1.03810 1.06238 -3.13862 1.05162 -3.13108 -1.04890 -0.93414 -3.06476 1.18091 1.14400 -0.98663 -3.02414 -3.02085 1.13171 -0.90581 0.94129 -1.17017 3.07379 3.05596 0.94450 -1.09473 -1.14321 3.02851 0.98929 -2.10200 1.04256 2.09537 -1.04327 -0.00327 3.14129 1.05477 -3.12940 -1.03545 -3.13237 -1.03336 1.06059 -1.07165 1.02736 3.12131 1.02909 -1.06115 3.12295 -1.06662 3.12632 1.02724 -3.12757 1.06538 -1.03371 1.05204 -1.05629 3.13951 -3.12116 1.05369 -1.03369 -1.05837 3.11648 1.02910 -3.13838 -0.00145 0.00065 3.13758 3.13876 0.00061 -0.00035 -3.13851 0.95070 3.08336 -1.15301 3.06301 -1.08752 0.95930 -1.15466 0.97801 3.02482 -0.95303 -3.08839 1.15069 1.14916 -0.98620 -3.03030 -3.06665 1.08117 -0.96293 0.00015 0.00002 -0.00019 -0.00077 0.00055 0.00002 0.00068 0.00004 0.00010 0.00061 0.00000 0.00004 0.00001 0.00007 0.00016 0.00006 0.00000 0.00007 0.00001 0.00007 0.00015 0.00005 0.00004 0.00004 0.00048 -0.00012 0.00008 0.00006 0.00004 0.00002 0.00007 0.00001 0.00007 0.00000 0.00009 0.00005 0.00005 0.00004 0.00002 0.00004 0.00002 0.00005 0.00002 0.00002 0.00002 0.00003 0.00005 0.00004 0.00005 0.00002 0.00004 0.00004 0.00003 0.00002 -0.00003 0.00002 0.00000 0.00005 -0.00013 -0.00003 0.00016 0.00001 -0.00002 0.00001 -0.00004 -0.00010 0.00014 -0.00002 -0.00003 0.00004 0.00003 -0.00001 0.00000 -0.00007 -0.00003 0.00010 -0.00004 0.00005 -0.00005 -0.00003 0.00011 -0.00004 0.00010 -0.00005 -0.00004 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00007 0.00005 -0.00013 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00014 -0.00003 -0.00011 0.00004 0.00002 -0.00006 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00005 -0.00005 -0.00007 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00006 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00007 0.00006 0.00000 0.00001 -0.00007 -0.00007 0.00000 0.00003 -0.00005 -0.00001 0.00001 0.00003 0.00005 0.00007 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00004 0.00002 0.00002 0.00024 0.00001 -0.00021 -0.00075 0.00020 0.00004 0.00002 -0.00014 0.00001 -0.00004 -0.00015 -0.00002 -0.00004 0.00001 0.00001 -0.00004 -0.00001 0.00010 0.00006 0.00000 -0.00013 -0.00005 -0.00005 0.00001 0.00004 -0.00005 -0.00002 -0.00001 0.00002 -0.00006 0.00005 0.00002 0.00000 0.00004 0.00000 0.00005 0.00004 0.00000 0.00002 0.00004 0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00037 0.00033 0.00002 0.00012 0.00009 -0.00003 -0.00005 -0.00020 0.00002 0.00018 0.00024 -0.00028 0.00004 0.00004 0.00001 -0.00001 0.00004 -0.00007 -0.00001 -0.00004 0.00009 -0.00004 0.00002 0.00022 0.00017 0.00001 -0.00022 -0.00018 0.00006 0.00012 -0.00004 -0.00011 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00010 -0.00008 -0.00002 0.00010 -0.00012 0.00005 0.00000 -0.00006 0.00002 0.00022 -0.00021 0.00008 -0.00013 0.00009 -0.00005 -0.00012 0.00001 0.00005 -0.00014 0.00027 -0.00007 0.00004 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00004 -0.00002 0.00006 -0.00005 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-0.00011 0.00006 0.00019 -0.00020 -0.00004 0.00010 -0.00018 -0.00017 -0.00018 -0.00017 -0.00019 -0.00018 -0.00088 -0.00090 -0.00088 -0.00087 -0.00088 -0.00087 -0.00090 -0.00092 -0.00090 0.00112 0.00108 0.00110 0.00112 0.00107 0.00109 0.00116 0.00111 0.00113 0.00016 0.00008 0.00012 0.00016 0.00009 0.00012 0.00013 0.00006 0.00009 -0.00040 -0.00013 -0.00041 -0.00014 0.00009 0.00044 0.00010 0.00045 -0.00012 -0.00037 -0.00041 -0.00019 -0.00044 -0.00049 -0.00021 -0.00046 -0.00050 0.00026 0.00042 0.00042 0.00005 0.00020 0.00021 -0.00005 0.00011 0.00011 0.00019 0.00006 -0.00080 -0.00299 0.00127 -0.00017 0.00137 -0.00043 -0.00042 0.00102 -0.00022 0.00007 -0.00009 0.00022 0.00036 0.00005 -0.00003 0.00025 -0.00001 0.00008 0.00015 0.00009 0.00007 0.00009 0.00097 -0.00081 0.00030 0.00011 0.00007 -0.00008 0.00019 0.00000 0.00015 -0.00005 0.00019 0.00006 0.00013 0.00008 0.00001 0.00008 0.00004 0.00010 0.00003 0.00003 0.00004 0.00005 0.00009 0.00007 0.00011 0.00003 0.00009 0.00009 0.00006 0.00003 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-0.00014 -0.00006 0.00031 -0.00025 -0.00022 -0.00032 0.00053 -0.00008 -0.00026 0.00015 0.00012 -0.00036 0.00044 -0.00008 0.00035 0.00025 -0.00061 0.00028 -0.00020 -0.00009 -0.00011 -0.00019 0.00025 -0.00006 0.00005 0.00006 -0.00003 0.00030 -0.00014 -0.00014 0.00002 0.00000 -0.00010 0.00000 -0.00002 0.00016 0.00008 -0.00012 0.00018 0.00001 -0.00020 -0.00002 0.00005 -0.00003 -0.00017 0.00016 0.00002 0.00008 -0.00007 -0.00002 0.00007 0.00000 -0.00001 -0.00007 -0.00005 0.00006 -0.00306 -0.00362 -0.00252 -0.00308 0.00064 0.00054 0.00099 0.00015 0.00005 0.00050 -0.00068 -0.00033 -0.00035 -0.00016 0.00019 0.00016 0.00009 0.00054 -0.00032 -0.00121 0.00033 0.00224 -0.00259 -0.00069 -0.00001 -0.00054 0.00511 0.00458 0.00066 0.00087 -0.00452 -0.00432 0.00000 0.00095 -0.00316 -0.00221 0.00044 0.00012 0.00363 0.00331 0.00227 0.00123 0.00231 0.00127 0.00220 0.00116 0.00120 0.00147 0.00136 0.00093 0.00120 0.00109 0.00101 0.00128 0.00117 -0.00240 -0.00240 -0.00249 -0.00215 -0.00215 -0.00224 -0.00213 -0.00213 -0.00222 0.00003 0.00017 0.00001 -0.00008 0.00006 -0.00011 0.00006 0.00020 0.00004 0.00008 -0.00012 0.00018 0.00054 0.00033 0.00063 0.00013 -0.00008 0.00022 -0.00005 0.00032 0.00067 0.00008 0.00044 0.00080 -0.00011 0.00025 0.00061 -0.00110 -0.00119 -0.00112 -0.00121 -0.00103 -0.00112 0.00305 0.00315 0.00299 0.00310 0.00321 0.00305 0.00292 0.00303 0.00287 -0.00201 -0.00210 -0.00219 -0.00220 -0.00229 -0.00238 -0.00203 -0.00212 -0.00221 -0.00057 -0.00053 -0.00059 -0.00034 -0.00029 -0.00036 -0.00052 -0.00047 -0.00054 -0.00047 -0.00066 -0.00039 -0.00059 0.00004 0.00036 -0.00003 0.00028 -0.00059 -0.00111 -0.00105 -0.00085 -0.00137 -0.00131 -0.00084 -0.00136 -0.00129 0.00076 0.00098 0.00103 0.00044 0.00066 0.00071 0.00047 0.00069 0.00073 2.56495 2.80480 2.79360 2.74039 2.56565 2.72310 2.70149 2.72911 2.76881 2.67773 2.87428 2.94817 2.94766 2.92481 2.92109 2.09832 2.07931 2.92535 2.07695 2.09789 2.89330 2.94557 2.94579 2.92992 2.68702 2.74417 2.92410 2.09068 2.09209 2.92310 2.09209 2.09097 2.08971 2.09764 2.06377 2.06634 2.08604 2.09022 2.08818 2.08604 2.08825 2.09019 2.09074 2.08547 2.08567 2.08887 2.09269 2.08902 2.08889 2.08886 2.09263 2.09027 2.09035 2.09004 2.13358 2.13458 2.01473 1.84186 1.83542 1.88060 2.56717 1.86237 1.88933 2.53149 2.05461 2.28704 1.94154 1.89485 1.89597 1.94385 1.90639 1.91077 1.91158 1.94358 2.12273 2.21687 1.92910 1.88662 1.86952 1.91443 1.96010 1.90212 1.92851 1.90268 1.89225 1.93991 1.91345 1.88592 1.91531 1.91562 1.94194 1.89882 1.89593 1.89555 2.22214 2.17608 1.88496 1.94012 1.89899 1.90118 1.93115 1.91740 1.87350 1.93829 1.90006 1.90028 1.91568 1.93330 1.87481 1.92974 1.92749 1.90931 1.92236 1.90960 1.86411 1.88418 2.22522 2.17378 1.88572 2.21780 2.17966 1.94554 1.91344 1.93406 1.89365 1.88553 1.89026 1.94548 1.93467 1.91346 1.88478 1.89367 1.89039 1.91574 1.93772 1.93826 1.89932 1.89899 1.87267 1.93262 1.93096 1.94003 1.89277 1.88099 1.88466 1.94015 1.93252 1.93060 1.88103 1.88470 1.89306 1.94142 1.94164 1.92264 1.88969 1.88326 1.88315 0.01315 -3.12729 -3.10101 0.04173 -2.14967 2.03815 -0.00918 0.96625 -1.12912 3.10673 2.14675 0.00999 -2.03912 -0.96916 -3.10591 1.12816 3.13976 -0.00276 0.00222 -3.13829 -0.00077 3.14027 -3.14124 -0.00020 -3.14052 0.00216 -0.00090 -3.14140 -0.00004 -3.13659 -3.13963 0.00700 -0.00096 3.13948 3.14157 -0.00118 0.00036 3.13810 3.14102 -0.00443 -2.09709 1.04577 2.11480 -1.02553 0.00798 -3.13234 -1.02524 -3.12226 1.07538 1.03948 -1.05755 3.14010 3.13253 1.03550 -1.05004 1.02880 -1.07125 3.12584 -1.03521 -3.13526 1.06182 -3.12776 1.05537 -1.03073 -3.13387 -1.03325 1.04876 -1.03818 1.06244 -3.13873 1.05169 -3.13088 -1.04887 -0.93405 -3.06489 1.18108 1.14454 -0.98629 -3.02351 -3.02072 1.13163 -0.90559 0.94124 -1.16985 3.07446 3.05604 0.94494 -1.09393 -1.14332 3.02877 0.98989 -2.10310 1.04136 2.09425 -1.04447 -0.00429 3.14017 1.05782 -3.12625 -1.03246 -3.12927 -1.03015 1.06363 -1.06873 1.03039 3.12418 1.02708 -1.06325 3.12076 -1.06882 3.12403 1.02486 -3.12960 1.06325 -1.03592 1.05147 -1.05682 3.13892 -3.12150 1.05340 -1.03405 -1.05889 3.11601 1.02856 -3.13885 -0.00211 0.00026 3.13700 3.13881 0.00097 -0.00038 -3.13823 0.95011 3.08225 -1.15405 3.06216 -1.08889 0.95800 -1.15549 0.97665 3.02353 -0.95227 -3.08741 1.15172 1.14960 -0.98554 -3.02959 -3.06618 1.08186 -0.96219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000771 0.000089 0.009989 0.002122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.469882e-06 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 1 1 1 2 2 3 3 3 4 4 6 6 6 6 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 8 9 5 7 4 5 15 7 16 7 17 18 19 12 23 24 13 25 26 11 20 21 22 15 16 14 27 28 14 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.3571 1.4842 1.4788 1.4521 1.3569 1.4411 1.4288 1.4445 1.4654 1.4165 1.5212 1.5601 1.5599 1.5476 1.5456 1.1104 1.1003 1.5478 1.0991 1.1101 1.5311 1.5587 1.5588 1.5504 1.4214 1.4526 1.5472 1.1063 1.107 1.5469 1.107 1.1065 1.1057 1.11 1.092 1.0934 1.1038 1.1061 1.105 1.1038 1.105 1.106 1.1063 1.1036 1.1037 1.1053 1.1073 1.1054 1.1053 1.1053 1.1073 1.1061 1.1061 1.106 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 8 5 4 4 5 3 3 7 1 1 2 7 7 7 17 17 18 2 2 4 1 1 1 12 12 23 1 1 1 13 13 25 11 11 11 20 20 21 10 10 15 8 8 8 14 14 27 9 9 9 14 14 29 12 12 12 13 13 31 3 3 11 4 4 11 6 6 6 35 35 36 6 6 6 38 38 39 6 6 6 41 41 42 10 10 10 44 44 45 10 10 10 47 47 48 10 10 10 50 50 51 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 9 9 7 5 15 15 7 16 16 2 3 3 17 18 19 18 19 19 4 6 6 12 23 24 23 24 24 13 25 26 25 26 26 20 21 22 21 22 22 15 16 16 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 11 33 33 11 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 122.2797 122.2638 115.4402 105.5186 105.191 107.7516 147.0566 106.7121 108.2611 145.0264 117.6786 131.1177 111.2037 108.5774 108.6428 111.3571 109.2196 109.4858 109.5227 111.3743 121.6312 126.9944 110.5348 108.0682 107.1278 109.6951 112.2801 109.0119 110.4815 109.0009 108.4295 111.1796 109.6184 108.0554 109.7271 109.7576 111.2633 108.7992 108.6322 108.6118 127.3087 124.6668 108.0243 111.1432 108.8337 108.9233 110.6301 109.8673 107.3471 111.0381 108.8796 108.8902 109.7789 110.7395 107.4233 110.5804 110.4281 109.3887 110.1638 109.387 106.8104 107.9351 127.4812 124.5831 108.0278 127.0817 124.8902 111.4775 109.6425 110.7987 108.5014 108.0297 108.3005 111.4693 110.8312 109.6413 107.9983 108.4986 108.3114 109.7694 111.0235 111.0556 108.8136 108.799 107.3024 110.7208 110.6351 111.1665 108.4489 107.77 107.985 111.1723 110.7163 110.614 107.7701 107.989 108.4657 111.2315 111.2479 110.1593 108.2752 107.9057 107.893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 9 9 5 5 5 9 9 9 5 5 5 8 8 8 7 7 5 5 5 5 15 15 4 4 15 15 4 4 5 5 3 3 16 16 3 3 7 7 17 17 18 18 19 19 7 7 7 18 18 18 19 19 19 7 7 7 17 17 17 19 19 19 7 7 7 17 17 17 18 18 18 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 20 20 21 21 22 22 11 11 11 21 21 21 22 22 22 11 11 11 20 20 20 22 22 22 11 11 11 20 20 20 21 21 21 10 10 16 16 10 10 15 15 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 7 7 4 4 4 4 5 5 5 5 15 15 15 15 7 7 7 7 16 16 16 16 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 3 2 3 12 23 24 12 23 24 13 25 26 13 25 26 1 3 4 6 7 16 7 16 1 2 1 2 11 33 11 33 2 6 2 6 11 34 11 34 2 4 2 4 2 4 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 14 27 28 14 27 28 14 27 28 14 29 30 14 29 30 14 29 30 15 16 15 16 15 16 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 3 33 3 33 4 34 4 34 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 0.9288 -178.9735 -177.5303 2.5674 -123.2039 116.7464 -0.5827 55.3532 -64.6964 177.9744 123.0381 0.5914 -116.8128 -55.5192 -177.966 64.6299 179.89 -0.189 0.1452 -179.7415 -0.0627 179.7958 -179.831 0.0276 -179.9381 0.1548 -0.344 -180.2511 -0.0401 -179.7631 -179.6288 0.6481 -0.0546 179.8246 180.1798 0.0589 -0.0047 179.7926 179.7589 -0.4437 -120.2845 59.8476 121.0363 -58.8316 0.3316 -179.5362 -58.8103 -178.9765 61.5372 59.5045 -60.6616 179.852 179.4227 59.2565 -60.2299 59.0839 -61.2402 179.2405 -59.1901 -179.5142 60.9665 -179.0855 60.5904 -58.9289 -179.5596 -59.2108 60.0891 -59.4787 60.8701 -179.8299 60.2536 -179.3976 -60.0977 -53.522 -175.598 67.661 65.5464 -56.5295 -173.2706 -173.082 64.8421 -51.899 53.9322 -67.0458 176.1149 175.0939 54.1159 -62.7233 -65.5009 173.5211 56.6819 -120.4355 59.7341 120.0557 -59.7747 -0.1872 179.9825 60.434 -179.3015 -59.327 -179.4718 -59.2073 60.7672 -61.4011 58.8634 178.8379 58.9624 -60.7995 178.9318 -61.1129 179.1252 58.8565 -179.1965 61.0416 -59.2271 60.2774 -60.521 179.8808 -178.8295 60.372 -59.2261 -60.6402 178.5614 58.9633 -179.8161 -0.0831 0.0372 179.7702 179.8378 0.0349 -0.0203 -179.8232 54.4709 176.6634 -66.0625 175.4974 -62.3101 54.964 -66.157 56.0356 173.3097 -54.6046 -176.9519 65.9298 65.8423 -56.505 -173.6233 -175.706 61.9467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 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33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 2.1931 -1.4750 0.0068 2.6430 -119.8641 -133.0407 -135.5653 -8.5374 0.5231 -2.2440 9.6259 -3.5507 -6.0753 -8.5374 0.5231 -2.2440 68.5800 3.4647 6.2333 -4.9084 -3.2404 -1.1632 19.7406 2.3998 0.0484 -4.2344 -5518.7988 -4715.5010 -644.4651 -25.6483 2.4251 -79.2457 -7.1414 2.1256 2.3144 -1706.1076 -1070.0662 -893.8498 -7.9242 0.8801 -11.9659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:20,21,22,17,18,19,14,12,13,8,9,16,15,11,4,3,7,5,10,6,2,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:52NN2C3C3C3CC3CCCC3CCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;s2s4s6;s1;s1;;s10;s8;s9;s12s13;s3s11;s4s11;s6;s6;s6;s10;s10;s10;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3061758 0.2004006 0.1304504 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= 274 274 274 275 275 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 18528 NPrTT= 92358 LenC2= 16174 LenP2D= 49923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.60D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 273 273 273 274 274 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -887.740525874764 -887.945693141512 -0.205167266748 -887.984419537936 -0.038726396425 -887.168323849821 0.816095688115 -888.229090400346 -1.060766550525 -888.314782359793 -0.085691959447 -888.321136682081 -0.006354322288 -888.323448619856 -0.002311937775 -888.323686284574 -0.000237664718 -888.323697851240 -0.000011566666 -888.323779650783 -0.000081799543 -888.323780325092 -0.000000674309 -888.323780483069 -0.000000157977 -888.323780823173 -0.000000340104 -888.323780857276 -0.000000034104 -888.323780885832 -0.000000028555 -888.323780886036 -0.000000000204 -888.323780886094 -0.000000000058 -888.323780886123 -0.000000000029 -888.323780886 19 8.852964799672e+02 -5.808884170090e+03 2.162421894980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.62831277e-01 -5.80318725e-01 2.67755435e-03 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 7 7 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 -0.000095073 0.020031678 0.003922181 0.035647012 0.035477076 -0.005687242 -0.023133412 -0.024507445 0.005125371 0.050703013 0.016377626 0.006713800 0.035253175 -0.015187241 0.000962448 0.003933418 0.023876501 0.001862643 -0.022286500 0.006932823 -0.004098439 0.003725403 0.007787325 0.000497381 0.005823673 -0.006592158 -0.002008304 -0.007688754 -0.016808444 -0.000607213 -0.047789681 0.001833004 -0.003062406 0.003585581 -0.003472392 -0.002536798 0.000908472 -0.007424599 -0.000043799 0.001829122 -0.001564617 -0.001995180 0.027106953 0.003614545 0.000724689 -0.046382251 -0.029023621 -0.003354560 -0.003076626 -0.002742517 0.005966028 -0.001104625 -0.004839525 -0.005929677 0.002042774 0.002831961 0.000671753 -0.002722421 -0.002724314 -0.004418868 -0.002456316 -0.001174960 0.003463697 -0.003805513 -0.003910058 -0.000853931 0.007423608 0.002305741 0.006620053 -0.007707615 0.003347756 0.002253612 -0.008909941 0.004894044 -0.003455413 0.007859153 0.003686279 0.006694035 0.005343548 0.004824731 -0.002111605 -0.004191615 -0.000177343 -0.005290824 -0.004985281 -0.001852384 -0.004600408 0.000457464 -0.006303631 0.004481649 0.003978508 -0.004651821 -0.003360830 0.005372642 0.001223472 0.006163639 0.002598257 -0.009652207 0.000281878 -0.011843480 0.000616913 -0.002370536 -0.003820154 -0.005393654 -0.000900734 -0.001470843 0.006325198 -0.001693805 0.002957028 0.000003010 0.005389322 -0.004152156 -0.005296509 0.000079980 0.003889385 -0.000058881 -0.004871582 -0.001478094 0.006342396 0.001650000 -0.005780956 0.005010923 -0.000636005 0.003440929 -0.001620914 0.003537789 0.003923330 -0.001780300 -0.002889208 0.004465263 0.000250115 -0.003977488 -0.005044419 -0.005625212 0.000148354 -0.001960806 0.006162870 0.000309949 -0.001962158 0.006182342 -0.000740998 0.003545903 0.000251444 0.004859474 -0.004730449 -0.005618220 -0.001228044 0.003625710 0.001009340 0.005101103 0.004596206 0.000728416 -0.004376325 -0.005456392 -0.003924563 -0.000380607 0.050703013 0.010818712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -888.365632825936 -888.365799258806 -0.000166432870 -888.365789854661 0.000009404145 -888.365800451350 -0.000010596688 -888.365937272645 -0.000136821295 -888.365931828658 0.000005443987 -888.365938412325 -0.000006583668 -888.365938279569 0.000000132756 -888.365938496566 -0.000000216997 -888.365938497308 -0.000000000742 -888.365938497666 -0.000000000358 -888.365938497725 -0.000000000059 -888.365938497717 0.000000000008 -888.365938498 13 8.836421976348e+02 -5.729039455319e+03 2.123505956460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.051957 -13.967782 -9.974327 -9.945564 -9.934795 -9.933173 -9.911505 -9.910454 -9.906886 -9.905504 -9.902172 -9.884510 -9.884180 -9.875766 -9.875668 -9.874578 -9.870624 -9.869199 -9.868413 -9.867040 -9.866919 -9.865672 -0.903063 -0.844802 -0.761065 -0.743005 -0.726424 -0.715480 -0.703035 -0.651438 -0.623143 -0.614595 -0.606955 -0.601070 -0.597894 -0.595361 -0.584124 -0.567900 -0.536481 -0.517296 -0.499339 -0.477462 -0.459752 -0.448586 -0.437357 -0.421512 -0.419241 -0.412648 -0.398212 -0.387403 -0.383310 -0.379644 -0.378944 -0.373616 -0.373073 -0.367914 -0.355822 -0.349907 -0.346596 -0.331005 -0.328008 -0.326535 -0.323702 -0.319245 -0.312552 -0.309650 -0.306608 -0.305019 -0.302804 -0.294846 -0.293885 -0.281574 -0.278724 -0.275537 -0.273614 -0.269938 -0.262913 -0.262631 -0.236316 -0.201194 -0.171627 -0.147740 -0.096482 0.017464 0.066680 0.072160 0.078329 0.084222 0.087522 0.090056 0.094726 0.096591 0.102434 0.110815 0.118414 0.123584 0.125876 0.131479 0.133413 0.134749 0.136909 0.139956 0.140763 0.148482 0.152452 0.157270 0.163956 0.166706 0.169158 0.173170 0.173661 0.175762 0.180003 0.180684 0.183782 0.184706 0.187490 0.187893 0.191447 0.194303 0.198234 0.200888 0.209952 0.213210 0.220098 0.223698 0.227973 0.231517 0.244175 0.244373 0.246736 0.247615 0.253213 0.255124 0.263862 0.271523 0.274540 0.281091 0.287869 0.289408 0.294437 0.296345 0.299038 0.302846 0.304134 0.309637 0.314413 0.319381 0.334412 0.336867 0.339542 0.348162 0.353390 0.355446 0.360712 0.369174 0.376588 0.379724 0.386394 0.394307 0.396381 0.398775 0.405571 0.408986 0.411241 0.411989 0.419434 0.426442 0.437171 0.442777 0.446486 0.451821 0.464444 0.467271 0.470834 0.480934 0.486586 0.501035 0.504059 0.520731 0.523428 0.529053 0.533022 0.537513 0.552805 0.557674 0.584821 0.602535 0.611217 0.627692 0.633607 0.646817 0.654508 0.668118 0.691097 0.703298 0.717736 0.730595 0.769866 0.770916 0.785822 0.806217 0.812460 0.840806 0.842312 0.867431 0.893001 0.915155 0.919280 0.933447 0.954767 0.964901 0.968140 0.969880 0.974069 0.985491 0.999557 1.014838 1.026480 1.044117 1.061261 1.065654 1.076824 1.086464 1.100597 1.103284 1.108191 1.114450 1.117936 1.131620 1.138280 1.143507 1.145435 1.155810 1.158849 1.161835 1.173803 1.180556 1.185121 1.192055 1.203671 1.206516 1.241237 1.253204 1.264434 1.271638 1.285130 1.294687 1.320489 1.334021 1.370361 1.393977 1.427172 1.437213 1.449946 1.455101 1.542823 1.588651 22.381677 22.480571 22.539718 22.560773 22.570190 22.596219 22.597471 22.619111 22.641819 22.646530 22.649372 22.654876 22.656989 22.666840 22.689903 22.715276 22.737367 22.749579 22.803861 22.861156 31.538003 31.605396 22.045132 22.046277 15.955006 15.957335 15.954099 15.957510 15.959334 15.957861 15.958469 15.957773 15.960193 15.954190 15.954853 15.956421 15.956488 15.955079 15.951518 15.956368 15.950938 15.956627 15.956683 15.956285 1.828375 1.749578 1.492757 1.420285 1.407023 1.409414 1.455018 1.662213 1.618160 1.473311 1.338798 1.355869 1.335996 1.475359 1.481140 1.585607 1.387740 1.431501 1.248702 1.449421 1.281133 1.252193 1.431656 1.053802 1.245883 1.177218 1.125600 1.203383 1.166182 1.118458 1.076080 1.175406 0.965656 1.064932 1.206519 1.005494 1.261016 1.033993 1.034679 1.153589 1.094503 1.162296 1.231944 1.232885 1.205524 1.134570 1.053507 1.193235 1.349614 1.181259 1.206325 1.325493 1.402208 1.459924 1.262468 1.364927 1.459120 1.890486 1.354020 1.403214 1.583480 1.773259 1.477172 1.204529 1.517846 1.051979 1.157907 1.006207 1.239864 1.310575 1.277756 1.313054 1.169131 1.107874 1.131997 1.204620 1.108647 1.143877 1.043064 1.115984 1.112827 1.352919 1.473886 1.545805 1.396791 1.312591 1.279820 1.201511 1.172298 0.946132 1.076046 1.112141 1.080518 1.193861 1.132294 0.997369 1.060510 1.282675 1.168874 1.037405 1.225593 1.174050 1.247163 1.408875 1.278873 1.375628 1.419717 1.473757 1.516036 1.459546 1.508412 1.700895 1.795369 1.350778 1.721502 1.504111 1.465684 1.446594 1.748762 1.399977 1.315449 1.190227 1.117533 1.181808 1.629437 1.777421 1.454444 1.376719 1.904473 1.502481 1.711385 1.669850 1.685657 2.018410 1.623468 2.007786 1.823863 1.044464 1.556785 1.086965 1.997775 2.197239 2.125372 2.615103 2.203791 2.744625 2.576449 2.225719 2.233341 2.159760 2.085652 2.587400 1.819992 2.181238 2.654736 2.210379 1.807644 1.940184 1.912123 1.687694 2.425981 1.817650 2.298587 2.777585 1.645525 2.065579 2.305000 2.171297 1.737525 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.15908 0.83107 0.81267 0.73508 0.97335 1.02405 1.10752 0.04158 0.13828 0.30243 1.15967 0.83032 0.87835 0.74969 1.03457 1.01237 0.90418 0.08004 0.11211 0.29978 1.17409 0.81374 0.73922 0.35901 0.91945 0.91573 0.88186 0.02539 -0.12747 0.25851 1.17416 0.81362 0.74756 0.38900 0.94249 0.90729 0.84534 -0.07278 -0.07229 0.23059 1.17433 0.81374 0.77521 0.27359 0.90411 0.89731 0.78652 -0.00245 0.11355 0.18997 1.17429 0.81389 0.72816 0.49081 0.87602 0.87356 0.85953 -0.03743 0.05553 -0.03580 1.17446 0.81363 0.77671 0.41160 0.89357 0.94788 0.70488 -0.00206 -0.06218 0.21962 1.17425 0.81421 0.73312 0.62758 0.82260 0.91726 0.92268 0.09158 0.12324 0.19119 1.17425 0.81418 0.73160 0.64956 0.96475 0.81430 0.88374 0.19203 0.09103 0.12916 1.17430 0.81388 0.72308 0.53189 0.87304 0.87338 0.85628 0.03772 0.05194 -0.01089 1.17432 0.81380 0.75061 0.39605 0.92317 0.88391 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6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 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 1.15918 0.83099 0.82280 0.72793 0.97743 0.96804 1.12910 0.06066 0.05874 0.37740 1.15981 0.83022 0.88173 0.79765 1.01996 0.95712 0.92688 0.16169 0.12060 0.33142 1.17416 0.81393 0.73325 0.39213 0.87521 0.90899 0.88702 -0.00872 -0.12751 0.26285 1.17424 0.81379 0.73926 0.48003 0.91055 0.88199 0.85319 -0.09843 -0.08073 0.24953 1.17450 0.81377 0.77868 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 N N 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 -0.112271 -0.187074 0.088683 0.076581 0.123873 0.185675 0.107340 -0.414676 -0.399391 0.082536 0.483824 -0.384420 -0.380314 -0.404290 -0.551234 -0.614286 -0.712606 -0.713087 -0.715408 -0.707577 -0.706959 -0.738504 0.206376 0.291632 0.246497 0.219647 0.207373 0.218568 0.218137 0.207430 0.226446 0.193337 0.237494 0.241280 0.230605 0.208688 0.224746 0.230733 0.223959 0.208673 0.195778 0.223625 0.221726 0.220280 0.202839 0.213075 0.213237 0.220539 0.202783 0.212524 0.211949 0.213609 0.00000 1.38673095e+00 -4.93853826e-01 2.32649855e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5247 -1.2553 0.0591 3.7420 -117.5728 -131.5415 -137.5817 -8.3918 1.8955 -1.3470 11.3259 -2.6428 -8.6831 -8.3918 1.8955 -1.3470 91.3228 19.9274 0.1848 3.4621 -1.5195 1.7670 22.1422 9.1737 0.1142 0.1752 -6341.5711 -4571.1045 -620.6390 -314.8260 52.2968 -363.2635 68.0830 29.3777 79.1030 -1818.4332 -1220.4926 -876.0727 23.0881 17.5569 -109.0465 0 -888.3659385 4.156E-9 1.946E-4 8.4205076,-1.9648659,-6.4556416,-6.239089,1.4092437,-1.0014879 C01 [X(C20H30N2)] 1.386731 -0.4938538 0.023265 @ 0.000093130 -0.000292615 -0.000109730 0.000682915 -0.000845981 0.000244603 -0.000326788 -0.000613778 -0.000472849 0.000579162 0.000199118 -0.000151170 0.000181063 0.001369025 0.000206898 0.000024802 0.000055572 0.000029630 -0.000645073 0.000161313 -0.000106203 -0.000045516 0.000075389 -0.000025965 -0.000021208 0.000264575 0.000009715 -0.000052324 -0.000019419 -0.000028189 -0.000517435 0.000129832 0.000023855 0.000041823 -0.000097746 -0.000059172 0.000069974 -0.000094885 -0.000019179 0.000000967 -0.000028451 0.000050757 0.000337207 0.000227186 0.000213341 -0.000379200 -0.000364842 0.000169541 0.000042296 -0.000014535 0.000085095 0.000042403 -0.000060099 -0.000014023 0.000029567 0.000085855 0.000002516 -0.000001632 -0.000039316 -0.000042942 0.000012456 -0.000034454 0.000055250 -0.000029838 -0.000050164 -0.000014257 0.000053407 0.000049009 0.000047807 -0.000062883 -0.000014470 0.000100949 -0.000014013 -0.000000400 -0.000001608 0.000023952 0.000020819 0.000070314 0.000020749 0.000065878 0.000022798 -0.000007798 0.000007671 -0.000038952 -0.000015531 0.000010921 -0.000071103 -0.000037935 -0.000019328 0.000016721 0.000032399 -0.000023571 -0.000054344 0.000006295 -0.000002278 -0.000001810 0.000006066 -0.000098612 -0.000022699 -0.000048961 -0.000020018 -0.000082328 -0.000024248 -0.000050836 -0.000013848 -0.000014620 0.000036559 -0.000028148 0.000003147 0.000016287 0.000015440 -0.000014404 -0.000040464 0.000003383 0.000008284 0.000009553 -0.000027594 -0.000023736 0.000049462 0.000011753 -0.000033191 0.000009737 -0.000010487 0.000021486 -0.000024327 0.000010081 0.000023240 -0.000020375 -0.000008320 0.000011625 -0.000016079 -0.000019562 -0.000043602 -0.000020453 0.000016039 -0.000000713 0.000041187 0.000006892 -0.000003854 0.000050430 -0.000016247 0.000008108 -0.000012377 0.000020508 -0.000039440 -0.000022813 -0.000013736 0.000035823 0.000004676 0.000031932 0.000034904 0.000008438 -0.000018505 -0.000023308 -0.000005804 0.000007146 268.2273999999999 AuxInfo=1/0/N:20,21,22,17,18,19,14,12,13,8,9,16,15,11,4,3,7,5,10,6,2,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:52NN2C3C3C3CC3CCCC3CCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;s2s4s6;s1;s1;;s10;s8;s9;s12s13;s3s11;s4s11;s6;s6;s6;s10;s10;s10;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000145491 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H30N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:20,21,22,17,18,19,14,12,13,8,9,16,15,11,4,3,7,5,10,6,2,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:52NN2C3C3C3CC3CCCC3CCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;s2s4s6;s1;s1;;s10;s8;s9;s12s13;s3s11;s4s11;s6;s6;s6;s10;s10;s10;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19982.inp" -scrdir="/scratch/" chk=000145491-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 000145491 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001271 0.000195 0.104700 0.023985 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.564718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1833.5253510206 280 648 280 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H30N2 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 0 268.2273999999999 AuxInfo=1/0/N:20,21,22,17,18,19,14,12,13,8,9,16,15,11,4,3,7,5,10,6,2,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:52NN2C3C3C3CC3CCCC3CCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;s2s4s6;s1;s1;;s10;s8;s9;s12s13;s3s11;s4s11;s6;s6;s6;s10;s10;s10;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3061758 0.2004006 0.1304504 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= 18528 NPrTT= 92358 LenC2= 16174 LenP2D= 49923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.60D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 273 273 274 274 274 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -887.812125455562 -887.992560729355 -0.180435273794 -887.927224777022 0.065335952333 -887.377120376480 0.550104400542 -888.324291605773 -0.947171229293 -888.357469518215 -0.033177912441 -888.364754883130 -0.007285364915 -888.365660540406 -0.000905657276 -888.365748781670 -0.000088241264 -888.365753471864 -0.000004690194 -888.365890940839 -0.000137468975 -888.365889886339 0.000001054500 -888.365891484647 -0.000001598307 -888.365891415396 0.000000069251 -888.365892054726 -0.000000639330 -888.365892061067 -0.000000006342 -888.365892061493 -0.000000000426 -888.365892061551 -0.000000000058 -888.365892061532 0.000000000019 -888.365892062 19 8.836424624012e+02 -5.729040020258e+03 2.123506314775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 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= 39340 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946407. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 1.43D+03 3.18D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 8.29D+02 4.03D+00. 156 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.23D+00 9.37D-02. 156 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 5.60D-04 1.54D-03. 72 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 5.67D-08 1.84D-05. 8 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 2.48D-12 1.09D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.25D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 706 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.002 2.816 261.330 7.823 3.313 160.583 747.467 -3.319 458.360 46.217 13.777 271.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6212.500S 2017-07-21T16:59:26.000+02:00 -14.05194 -13.96777 -9.97431 -9.94557 -9.93479 -9.93318 -9.91150 -9.91046 -9.90689 -9.90551 -9.90216 -9.88451 -9.88419 -9.87576 -9.87567 -9.87458 -9.87062 -9.86919 -9.86841 -9.86703 -9.86691 -9.86566 -0.90306 -0.84480 -0.76106 -0.74301 -0.72642 -0.71547 -0.70303 -0.65144 -0.62314 -0.61459 -0.60695 -0.60107 -0.59789 -0.59536 -0.58412 -0.56790 -0.53648 -0.51729 -0.49934 -0.47746 -0.45975 -0.44859 -0.43735 -0.42151 -0.41924 -0.41264 -0.39821 -0.38740 -0.38331 -0.37964 -0.37894 -0.37361 -0.37306 -0.36791 -0.35581 -0.34990 -0.34659 -0.33100 -0.32800 -0.32653 -0.32370 -0.31925 -0.31255 -0.30965 -0.30661 -0.30502 -0.30280 -0.29485 -0.29389 -0.28157 -0.27872 -0.27554 -0.27361 -0.26994 -0.26291 -0.26262 -0.23631 -0.20119 -0.17162 -0.14774 -0.09648 0.01746 0.06668 0.07216 0.07833 0.08422 0.08752 0.09007 0.09473 0.09659 0.10244 0.11082 0.11842 0.12358 0.12587 0.13148 0.13343 0.13475 0.13692 0.13996 0.14077 0.14849 0.15246 0.15727 0.16396 0.16671 0.16916 0.17317 0.17366 0.17578 0.18000 0.18069 0.18380 0.18471 0.18751 0.18790 0.19145 0.19431 0.19823 0.20089 0.20995 0.21324 0.22010 0.22368 0.22799 0.23152 0.24419 0.24438 0.24673 0.24762 0.25322 0.25513 0.26386 0.27153 0.27455 0.28111 0.28788 0.28942 0.29443 0.29635 0.29903 0.30285 0.30414 0.30964 0.31444 0.31939 0.33443 0.33686 0.33953 0.34817 0.35339 0.35545 0.36071 0.36916 0.37658 0.37971 0.38638 0.39430 0.39639 0.39878 0.40558 0.40901 0.41125 0.41199 0.41942 0.42645 0.43717 0.44277 0.44648 0.45182 0.46446 0.46727 0.47083 0.48095 0.48659 0.50105 0.50407 0.52075 0.52344 0.52903 0.53302 0.53755 0.55282 0.55769 0.58482 0.60255 0.61121 0.62770 0.63366 0.64686 0.65452 0.66811 0.69109 0.70331 0.71777 0.73059 0.76990 0.77094 0.78584 0.80620 0.81245 0.84082 0.84229 0.86743 0.89300 0.91517 0.91929 0.93347 0.95476 0.96491 0.96814 0.96988 0.97408 0.98549 0.99955 1.01485 1.02650 1.04412 1.06125 1.06567 1.07682 1.08647 1.10060 1.10328 1.10820 1.11445 1.11791 1.13162 1.13828 1.14350 1.14544 1.15581 1.15885 1.16183 1.17380 1.18056 1.18513 1.19205 1.20367 1.20652 1.24123 1.25322 1.26443 1.27165 1.28514 1.29469 1.32049 1.33403 1.37039 1.39397 1.42716 1.43721 1.44995 1.45509 1.54284 1.58867 22.38168 22.48057 22.53972 22.56077 22.57019 22.59622 22.59747 22.61912 22.64182 22.64654 22.64938 22.65487 22.65699 22.66685 22.68991 22.71528 22.73737 22.74959 22.80386 22.86116 31.53802 31.60541 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 N N 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 -0.112665 -0.187327 0.088724 0.076717 0.124421 0.185622 0.107309 -0.414620 -0.399199 0.082747 0.483642 -0.384391 -0.380418 -0.404203 -0.551289 -0.614473 -0.712504 -0.712924 -0.715415 -0.707516 -0.707015 -0.738478 0.206356 0.291644 0.246461 0.219638 0.207368 0.218539 0.218137 0.207435 0.226439 0.193312 0.237563 0.241334 0.230604 0.208655 0.224726 0.230714 0.223921 0.208630 0.195737 0.223606 0.221727 0.220260 0.202818 0.213043 0.213218 0.220530 0.202794 0.212511 0.211930 0.213604 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 N N C C C C C C C C C C C C C C C C C C C C -0.112665 -0.187327 0.088724 0.076717 0.124421 0.185622 0.107309 0.083380 0.066900 0.082747 0.483642 0.041516 0.045154 0.015548 -0.313726 -0.373138 -0.048519 -0.049659 -0.074345 -0.071395 -0.070473 -0.100433 0.00000 -1.22440640e+00 -8.17771788e-01 -1.36154724e-02 3.37002392e+02 2.81608074e+00 2.61330095e+02 7.82327211e+00 3.31318943e+00 1.60583057e+02 -14.1619 -9.7435 -0.0006 -0.0005 -0.0003 7.7499 16.1975 20.8577 26.2849 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3569 20.6769 25.2798 40.1677 67.5325 85.3893 100.4388 126.7374 137.7486 173.0613 177.9809 205.3566 208.4024 228.8580 230.2518 236.0399 237.9438 258.1277 267.1429 273.6356 289.3544 293.0842 295.7024 331.1062 336.5804 353.4218 371.1688 381.9049 403.3323 416.7548 427.1254 444.9826 470.4629 498.8145 540.5534 549.5635 587.2006 611.5057 630.6598 666.6258 709.8375 736.9927 744.6918 745.2514 796.5359 812.1820 813.9195 824.2199 837.9733 847.3103 847.8086 901.9908 913.5349 917.0484 924.4594 927.9845 929.5553 934.0797 939.1052 945.1583 950.3619 1003.7855 1014.3301 1018.9884 1019.8154 1022.2293 1041.3427 1043.7699 1087.4575 1101.4137 1115.3190 1128.6823 1152.5308 1153.4708 1176.5843 1196.5791 1204.1467 1207.3176 1219.5456 1223.8181 1237.1599 1251.8515 1268.3134 1269.0404 1280.9066 1322.8358 1327.5693 1336.0941 1341.3606 1346.6750 1353.0819 1368.2211 1369.1019 1371.4726 1374.7590 1375.2197 1392.4328 1397.3576 1416.8073 1445.2901 1450.1796 1453.4008 1455.8735 1460.5894 1462.0878 1462.8364 1463.5521 1465.1269 1466.0575 1466.5503 1469.9591 1470.6727 1474.7740 1475.2435 1477.8751 1481.8772 1496.2946 1498.8093 1525.5469 1625.0695 2961.2584 2964.8851 2966.3536 2968.1328 2970.1549 2972.0805 2977.4834 2978.8507 2984.8139 2991.7786 2992.3129 3041.1397 3052.6239 3058.9692 3060.4925 3062.2416 3064.8657 3070.9971 3072.7015 3073.7763 3074.5985 3077.0902 3081.9451 3085.9810 3091.5919 3095.5276 3096.7533 3116.1542 3163.0215 3175.8203 2.9906 2.8341 2.9018 3.2442 3.7281 3.5629 3.3449 3.0803 3.7447 1.0479 2.5511 1.4021 1.7504 2.0120 2.4318 1.1324 1.5222 1.3701 1.8608 2.0821 2.4398 2.7307 1.0485 2.5412 2.6411 2.6704 2.2525 2.5547 2.4074 2.7550 3.1746 2.9986 3.0941 2.2557 2.9566 3.1110 4.7481 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