Gaussian 09 GINC-KIMIK2068 CBGUSER 000210903 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 358.24899999999974 0 1 AuxInfo=1/0/N:28,26,27,24,25,10,11,12,13,17,18,20,21,14,22,16,15,23,19,9,7,6,8,3,4,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,27.1/rA:53OO1NNNN2N2N2NCCCCCC3C3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s4s10;s4s11;s3;s2s4;s6s7s14;s5;s5;s5s6s8;s1s17;s1s18;s15;s7s8s9;s22;s22;s24;s25;s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s20;s20;s21;s21;s24;s25;s26;s27;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-605.inp" -scrdir="/scratch/" chk=000210903.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210903 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 16 14 14 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 17 17 17 18 18 18 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 20 21 15 10 11 14 12 13 15 17 18 19 16 19 16 23 19 23 23 52 53 12 29 30 13 31 32 33 34 35 36 16 37 38 22 20 39 40 21 41 42 43 44 45 46 24 25 26 47 27 48 28 49 28 50 51 1.4433 1.4428 1.221 1.4992 1.5001 1.4968 1.4859 1.4892 1.4069 1.491 1.4907 1.3943 1.3641 1.3953 1.3687 1.3926 1.3866 1.3846 1.3758 1.007 1.0068 1.5427 1.1159 1.1101 1.5433 1.111 1.1125 1.1162 1.11 1.1154 1.1137 1.5191 1.1142 1.117 1.5008 1.5365 1.1157 1.1143 1.537 1.1144 1.1147 1.1048 1.104 1.104 1.1047 1.4001 1.4004 1.3981 1.0897 1.3979 1.0903 1.3989 1.0889 1.399 1.089 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 10 10 11 12 12 13 17 17 18 16 16 19 23 23 52 3 3 3 12 12 29 3 3 3 13 13 31 4 4 4 10 10 33 4 4 4 11 11 35 3 3 3 16 16 37 2 2 4 6 6 7 5 5 5 20 20 39 5 5 5 21 21 41 5 5 6 1 1 1 17 17 43 1 1 1 18 18 45 15 15 24 7 7 8 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 1 3 3 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 11 14 14 13 15 15 18 19 19 19 23 23 52 53 53 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 16 37 38 37 38 38 4 22 22 7 14 14 20 39 40 39 40 40 21 41 42 41 42 42 6 8 8 17 43 44 43 44 44 18 45 46 45 46 46 24 25 25 8 9 9 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 113.3398 110.863 111.1698 110.889 112.289 122.683 118.3228 112.0845 119.1067 119.2223 116.634 115.3621 115.2898 120.1439 120.2906 118.9873 108.8937 107.9966 113.222 109.413 110.3432 106.8805 109.1649 113.2589 108.1139 109.9124 108.9312 107.3527 111.053 107.6034 111.005 109.7262 110.255 107.076 111.4032 109.5334 107.7578 110.0416 110.2299 107.7785 107.4893 114.0759 110.2335 109.3731 108.7048 106.868 120.2686 122.715 116.8229 124.6722 117.2941 117.9798 110.5298 110.7397 106.9409 111.0395 110.582 106.8686 110.4892 106.9624 110.8082 110.5151 111.0271 106.9016 118.2781 118.3128 123.217 110.5768 102.1914 109.1822 112.3143 112.0621 110.053 110.5549 109.1979 102.2087 112.0462 112.312 110.0635 119.2595 120.104 120.5886 124.679 117.6892 117.6319 119.5399 120.1573 120.2987 119.5524 120.063 120.3834 120.0967 119.8695 120.0325 120.0848 119.8758 120.0389 120.1351 119.9344 119.9298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 20 20 20 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 18 18 18 19 19 19 17 17 17 19 19 19 17 17 18 18 19 19 16 16 23 23 16 16 23 23 19 19 52 52 53 53 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 37 37 38 38 2 2 4 4 5 5 5 39 39 39 40 40 40 5 5 5 41 41 41 42 42 42 15 15 25 25 15 15 24 24 22 22 47 47 22 22 48 48 24 24 49 49 25 25 50 50 1 1 1 1 1 1 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 20 20 20 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 16 16 19 19 16 16 23 23 19 19 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 17 43 44 18 45 46 12 29 30 12 29 30 13 31 32 13 31 32 16 37 38 16 37 38 10 33 34 10 33 34 11 35 36 11 35 36 2 22 2 22 20 39 40 20 39 40 21 41 42 21 41 42 6 8 6 8 7 14 5 8 6 14 8 9 5 6 7 9 7 8 7 8 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 6 7 6 7 6 7 24 25 24 25 1 43 44 1 43 44 1 43 44 1 45 46 1 45 46 1 45 46 26 47 26 47 27 48 27 48 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 51 -57.8704 -177.6079 65.8675 57.9317 -65.7823 177.666 60.3649 179.0867 -62.7744 -175.8011 -57.0793 61.0596 -59.6224 63.1869 -177.9862 176.3831 -60.8076 58.0192 88.0183 -33.4296 -153.6556 -148.1625 90.3896 -29.8364 54.9272 -65.1764 177.963 -95.7867 144.1096 27.2491 -54.2224 -176.2024 66.8091 97.8918 -24.0882 -141.0767 161.3082 -23.6104 12.2504 -172.6682 -53.537 -177.0222 66.8929 92.449 -31.0362 -147.121 53.586 -66.7528 177.0748 -92.3565 147.3047 31.1323 20.1737 -164.6988 163.7364 -21.1361 3.4622 -179.2705 170.5497 -4.3223 -2.0324 -179.2825 1.3489 -178.605 -171.1941 3.6762 -2.1573 177.7965 -4.8617 175.1812 -176.0559 3.987 -57.1827 61.6519 179.3508 -175.0129 -56.1784 61.5205 67.6629 -173.5025 -55.8036 55.6705 177.3561 -63.9049 -69.117 52.5685 171.3076 173.5217 -64.7928 53.9463 101.1211 -81.4236 -134.5331 42.9221 -18.1873 159.2679 -74.2533 103.2445 110.796 -71.7062 54.3911 167.8384 -67.6713 177.7027 -68.85 55.6404 -63.837 49.6103 174.1006 -54.5209 67.535 -167.9748 63.6666 -174.2775 -49.7873 -177.8829 -55.827 68.6632 178.081 -1.1807 0.5957 -178.666 -177.9054 1.7073 -0.4413 179.1714 -0.3274 -179.9146 178.9332 -0.654 0.0183 179.7482 -179.5932 0.1367 -0.0907 -179.7803 179.4959 -0.1938 0.2464 179.9361 -179.4831 0.2066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 318 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= 23871 NPrTT= 121941 LenC2= 18045 LenP2D= 54603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.00D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00462 0.00494 0.00518 0.00582 0.00609 0.00759 0.00776 0.00949 0.01141 0.01498 0.01519 0.01647 0.01702 0.01817 0.01855 0.01873 0.01970 0.02016 0.02038 0.02100 0.02102 0.02104 0.02107 0.02109 0.02111 0.02117 0.02164 0.02608 0.02770 0.03243 0.03801 0.04022 0.04126 0.04280 0.04423 0.04648 0.04791 0.04966 0.04996 0.05348 0.05459 0.05506 0.05701 0.05791 0.06052 0.06155 0.06197 0.06303 0.06511 0.07839 0.08642 0.08698 0.08814 0.08868 0.08914 0.08959 0.09011 0.09071 0.09167 0.09713 0.09952 0.10901 0.11631 0.11792 0.12625 0.13077 0.13224 0.15117 0.15601 0.15886 0.15997 0.16000 0.16000 0.16006 0.16072 0.16355 0.16715 0.16822 0.18476 0.21876 0.22006 0.22092 0.22528 0.22765 0.23482 0.23521 0.24459 0.24884 0.24999 0.25004 0.25013 0.25120 0.25922 0.26967 0.27099 0.27589 0.28224 0.28362 0.28703 0.30153 0.30687 0.31143 0.31683 0.31891 0.31955 0.32029 0.32040 0.32076 0.32094 0.32145 0.32210 0.32243 0.32296 0.32341 0.32442 0.32522 0.32622 0.32657 0.32769 0.32995 0.33159 0.33182 0.33246 0.33285 0.33639 0.34555 0.34782 0.34863 0.34924 0.34937 0.34978 0.37236 0.38032 0.38921 0.41664 0.41960 0.44079 0.44449 0.45651 0.45845 0.45966 0.46272 0.46494 0.46575 0.46732 0.47919 0.48109 0.50140 0.50815 0.51404 0.55740 0.85791 RFO step: Lambda=-1.12589606D-07. 1 2 0.00176446 0.00000086 0.00000031 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 2.78767 2.78564 2.41252 2.79960 2.80348 2.80898 2.79830 2.79792 2.63470 2.79153 2.78952 2.59752 2.57312 2.61705 2.58536 2.61418 2.60105 2.58051 2.59087 1.92127 1.92102 2.91639 2.08515 2.11910 2.91177 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0.00006 -0.00001 -0.00002 0.00003 0.00008 0.00004 0.00007 0.00012 0.00009 0.00012 0.00010 0.00007 0.00010 0.00003 0.00005 0.00007 0.00009 0.00000 0.00007 -0.00005 0.00003 -0.00004 -0.00001 -0.00005 -0.00003 -0.00001 0.00003 -0.00008 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00004 0.00002 0.00000 -0.00002 2.78765 2.78564 2.41254 2.79955 2.80338 2.80890 2.79831 2.79788 2.63469 2.79149 2.78951 2.59748 2.57314 2.61706 2.58534 2.61417 2.60108 2.58053 2.59085 1.92128 1.92102 2.91639 2.08513 2.11908 2.91172 2.11547 2.08855 2.09448 2.07930 2.08205 2.09287 2.86921 2.10813 2.08347 2.85505 2.91238 2.08107 2.09521 2.91382 2.09540 2.08100 2.08287 2.10052 2.10071 2.08310 2.68014 2.68228 2.66622 2.06911 2.66930 2.07128 2.67463 2.07045 2.67233 2.07064 2.07082 1.92310 1.93138 1.97961 1.98179 1.98357 2.20433 2.07734 2.00440 2.13874 2.14004 2.01287 1.99488 2.00162 2.07374 2.08595 2.12341 1.92804 1.90011 1.94035 1.91434 1.90118 1.87912 1.91469 1.95579 1.90110 1.90328 1.90107 1.88704 1.92907 1.90885 1.91621 1.89880 1.90958 1.90101 1.94139 1.87929 1.89344 1.93205 1.89938 1.91792 1.93596 1.95788 1.88980 1.90250 1.87622 1.89935 2.12229 2.08902 2.07131 2.19003 2.04425 2.04887 1.90862 1.88957 1.90157 1.95012 1.90894 1.90439 1.90822 1.90286 1.89188 1.90883 1.94775 1.90376 2.05230 2.05885 2.17203 1.94099 1.83931 1.91524 1.93734 1.91721 1.91233 1.94149 1.91599 1.83973 1.91597 1.93698 1.91234 2.05758 2.14018 2.07988 2.19484 2.03429 2.05406 2.10226 2.06991 2.11082 2.10066 2.09216 2.08980 2.09647 2.09186 2.09478 2.09688 2.09049 2.09579 2.08972 2.09702 2.09635 -1.03090 -3.13166 1.09396 1.03104 -1.09310 3.13190 1.04449 -3.13561 -1.06839 -2.98805 -0.88496 1.18226 -1.03993 1.07677 -3.11931 2.99378 -1.17271 0.91440 1.38629 -0.74588 -2.84214 -2.67226 1.47876 -0.61750 0.91117 -1.17891 3.01934 -2.02440 2.16870 0.08377 -0.92085 -3.04059 1.16771 2.03106 -0.08868 -2.16356 2.82057 -0.35738 -0.10506 3.00018 -0.93481 -3.06330 1.15082 2.20404 0.07555 -1.99351 0.93444 -1.15159 3.06123 -2.20441 1.99274 -0.07762 -0.00907 3.13423 3.12958 -0.01031 0.01572 -3.11590 3.12901 -0.01441 -0.01040 3.12121 0.00306 3.14126 -3.13534 0.00809 -0.00210 -3.14027 -0.01210 3.12639 -3.13909 -0.00060 -0.96018 1.13595 -3.07230 -3.05474 -0.95861 1.11633 1.17582 -3.01123 -0.93629 0.96491 3.05356 -1.12011 -1.18309 0.90556 3.01507 3.04431 -1.15023 0.95929 1.68157 -1.45089 -2.43750 0.71323 -0.38145 2.76928 -0.69594 2.33172 2.48130 -0.77423 0.96106 3.00289 -1.16265 3.05272 -1.18864 0.92900 -1.12002 0.92181 3.03946 -0.96156 1.16260 -3.00399 1.12079 -3.03825 -0.92165 -3.05435 -0.93019 1.18640 3.06473 -0.05584 0.03302 -3.08755 -3.04307 0.06230 -0.01681 3.08856 -0.02319 3.13060 3.09689 -0.03251 -0.00924 3.12421 -3.11466 0.01880 -0.00317 -3.13061 3.12621 -0.00123 0.01931 -3.13643 -3.11412 0.01333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000013 0.006379 0.001764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.709925e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 17 17 17 18 18 18 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 20 21 15 10 11 14 12 13 15 17 18 19 16 19 16 23 19 23 23 52 53 12 29 30 13 31 32 33 34 35 36 16 37 38 22 20 39 40 21 41 42 43 44 45 46 24 25 26 47 27 48 28 49 28 50 51 1.4752 1.4741 1.2767 1.4815 1.4835 1.4864 1.4808 1.4806 1.3942 1.4772 1.4762 1.3745 1.3616 1.3849 1.3681 1.3834 1.3764 1.3655 1.371 1.0167 1.0166 1.5433 1.1034 1.1214 1.5408 1.1195 1.1052 1.1084 1.1003 1.1018 1.1075 1.5183 1.1156 1.1025 1.5108 1.5412 1.1013 1.1087 1.5419 1.1088 1.1012 1.1022 1.1116 1.1117 1.1023 1.4183 1.4194 1.4109 1.0949 1.4125 1.0961 1.4154 1.0956 1.4141 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 10 10 11 12 12 13 17 17 18 16 16 19 23 23 52 3 3 3 12 12 29 3 3 3 13 13 31 4 4 4 10 10 33 4 4 4 11 11 35 3 3 3 16 16 37 2 2 4 6 6 7 5 5 5 20 20 39 5 5 5 21 21 41 5 5 6 1 1 1 17 17 43 1 1 1 18 18 45 15 15 24 7 7 8 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 1 3 3 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 11 14 14 13 15 15 18 19 19 19 23 23 52 53 53 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 16 37 38 37 38 38 4 22 22 7 14 14 20 39 40 39 40 40 21 41 42 41 42 42 6 8 8 17 43 44 43 44 44 18 45 46 45 46 46 24 25 25 8 9 9 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 110.1811 110.6641 113.4165 113.5544 113.6483 126.3018 119.0239 114.8445 122.5428 122.6125 115.3284 114.2985 114.6849 118.8142 119.5149 121.6653 110.4645 108.863 111.1758 109.6858 108.9327 107.6678 109.699 112.0611 108.9236 109.0491 108.9264 108.1207 110.5266 109.3657 109.7941 108.7929 109.4113 108.9207 111.2339 107.6785 108.4841 110.7001 108.8219 109.8889 110.9071 112.1722 108.2854 109.0039 107.5099 108.8301 121.5963 119.6917 118.6792 125.4789 117.1279 117.3907 109.3542 108.2661 108.9496 111.7303 109.3782 109.115 109.3323 109.0229 108.4002 109.3702 111.5944 109.0791 117.5903 117.9601 124.4494 111.2132 105.3843 109.7347 111.0002 109.8492 109.5665 111.2399 109.7792 105.4077 109.7776 110.9809 109.5676 117.8922 122.6235 119.1674 125.7539 116.5584 117.6875 120.4504 118.5968 120.9416 120.3603 119.8745 119.7327 120.1204 119.8541 120.0218 120.1417 119.775 120.0817 119.7316 120.1512 120.1122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 21 21 21 20 20 20 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 18 18 18 19 19 19 17 17 17 19 19 19 17 17 18 18 19 19 16 16 23 23 16 16 23 23 19 19 52 52 53 53 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 37 37 38 38 2 2 4 4 5 5 5 39 39 39 40 40 40 5 5 5 41 41 41 42 42 42 15 15 25 25 15 15 24 24 22 22 47 47 22 22 48 48 24 24 49 49 25 25 50 1 1 1 1 1 1 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 20 20 20 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 16 16 19 19 16 16 23 23 19 19 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 17 43 44 18 45 46 12 29 30 12 29 30 13 31 32 13 31 32 16 37 38 16 37 38 10 33 34 10 33 34 11 35 36 11 35 36 2 22 2 22 20 39 40 20 39 40 21 41 42 21 41 42 6 8 6 8 7 14 5 8 6 14 8 9 5 6 7 9 7 8 7 8 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 6 7 6 7 6 7 24 25 24 25 1 43 44 1 43 44 1 43 44 1 45 46 1 45 46 1 45 46 26 47 26 47 27 48 27 48 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 -59.0683 -179.433 62.6802 59.0781 -62.6281 179.4484 59.8474 -179.658 -61.2139 -171.1934 -50.6987 67.7453 -59.5825 61.6929 -178.7226 171.5325 -67.1921 52.3923 79.3511 -42.796 -162.9107 -153.1813 84.6716 -35.4431 52.2161 -67.5341 173.0077 -115.9917 124.2581 4.7999 -52.7677 -174.2249 66.8917 116.3757 -5.0815 -123.9649 161.6131 -20.4751 -6.025 171.8868 -53.5575 -175.5072 65.9429 126.2839 4.3343 -114.2157 53.5393 -65.9822 175.3926 -126.302 114.1765 -4.4487 -0.5224 179.6139 179.3068 -0.5569 0.9087 -178.503 179.3048 -0.8412 -0.5902 178.82 0.1616 179.9879 -179.6739 0.4726 -0.1135 -179.938 -0.7036 179.1372 -179.8543 -0.0135 -55.0203 65.074 -176.0397 -175.0215 -54.9271 63.9591 67.3657 -172.54 -53.6537 55.2841 174.9606 -64.1743 -67.7869 51.8896 172.7547 174.4225 -65.901 54.9642 96.3656 -83.0948 -139.6587 40.8809 -21.8442 158.6954 -39.8781 133.5961 142.1694 -44.3564 55.064 172.0527 -66.6178 174.9064 -68.1049 53.2246 -64.1716 52.8171 174.1465 -55.0978 66.6093 -172.1202 64.2092 -174.0837 -52.8132 -175.0071 -53.3 67.9705 175.5946 -3.2021 1.888 -176.9087 -174.3551 3.5654 -0.9606 176.9598 -1.3265 179.3708 177.4417 -1.861 -0.5288 179.0024 -178.4522 1.079 -0.1806 -179.3708 179.121 -0.0692 1.1041 -179.7054 -178.4257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.24899999999974 AuxInfo=1/0/N:28,26,27,24,25,10,11,12,13,17,18,20,21,14,22,16,15,23,19,9,7,6,8,3,4,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,27.1/rA:53OO1NNNN2N2N2NCCCCCC3C3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s4s10;s4s11;s3;s2s4;s6s7s14;s5;s5;s5s6s8;s1s17;s1s18;s15;s7s8s9;s22;s22;s24;s25;s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s20;s20;s21;s21;s24;s25;s26;s27;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4418185 0.0615134 0.0567017 -13.99926 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53.0452 10.8141 1.8679 -25.9989 -21871.0674 -1076.1419 -2260.2507 1375.8271 617.2269 1150.7147 -157.5493 851.2243 -136.4151 -3342.3293 -3716.3123 -627.1935 -23.9817 218.3473 412.0213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.24899999999974 AuxInfo=1/0/N:28,26,27,24,25,10,11,12,13,17,18,20,21,14,22,16,15,23,19,9,7,6,8,3,4,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,27.1/rA:53OO1NNNN2N2N2NCCCCCC3C3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s4s10;s4s11;s3;s2s4;s6s7s14;s5;s5;s5s6s8;s1s17;s1s18;s15;s7s8s9;s22;s22;s24;s25;s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s20;s20;s21;s21;s24;s25;s26;s27;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4124276 0.0586667 0.0548553 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= 303 303 303 303 303 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 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= 23871 NPrTT= 121941 LenC2= 17842 LenP2D= 53888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.02D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 301 301 301 301 302 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1270.64212016085 -1270.62360128499 0.018518875859 -1270.92152285441 -0.297921569423 -1270.84296871865 0.078554135760 -1271.05437979656 -0.211411077909 -1271.06807437266 -0.013694576100 -1271.06936673697 -0.001292364313 -1271.06986607651 -0.000499339542 -1271.06989083514 -0.000024758625 -1271.07025436238 -0.000363527237 -1271.07025426068 0.000000101694 -1271.07025472202 -0.000000461342 -1271.07026175778 -0.000007035756 -1271.07026203017 -0.000000272390 -1271.07026205146 -0.000000021292 -1271.07026205216 -0.000000000696 -1271.07026205229 -0.000000000131 -1271.07026205236 -0.000000000071 -1271.07026205 18 1.265324236062e+03 -7.986748276216e+03 2.938529657509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 402653184 MDV= 402429739 LenX= 402429739 LenY= 402320398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18706849e+00 -5.57055857e-02 1.84312448e+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 8 8 7 7 7 7 7 7 7 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 0.018656133 -0.003298090 -0.009844745 -0.028976085 0.025400431 -0.061939894 -0.006108187 0.017820663 -0.003976152 0.006414380 0.008783319 0.005579419 0.002938960 0.020594576 0.003825452 0.005470858 -0.007715507 -0.002007730 0.000847191 -0.004036829 0.008929376 -0.005689695 0.002303612 0.000152867 0.000803653 0.002083600 -0.010358117 0.008969498 -0.015573173 0.004876964 0.004136681 -0.010845543 0.000999601 -0.001754992 -0.007946835 0.004769052 -0.005953223 -0.007335600 -0.007541304 0.007358231 -0.003944360 -0.002742661 0.028060349 -0.028669503 0.044239111 0.015811341 0.005301592 0.002139741 -0.013573393 -0.007722292 -0.009879870 -0.003025535 -0.013837168 0.011243960 -0.015433082 -0.000302115 0.007811555 0.001012420 -0.001698177 -0.008487436 0.006532285 -0.004689655 0.002706873 0.008624459 -0.001518720 -0.008351729 0.003612373 -0.002383429 -0.014795267 0.001634085 0.006654909 -0.002180994 -0.000120774 -0.007816944 -0.000962754 -0.000407301 0.009917285 0.003047683 -0.005536993 -0.007793158 0.004035033 -0.005982890 0.001976334 0.009685198 -0.002915614 0.000779706 -0.006227775 -0.002427110 0.005028682 -0.003442454 -0.002205515 0.003482591 0.001980202 -0.002494309 0.000123010 0.003419330 0.000390469 0.006301800 -0.000182850 0.001271996 0.000724313 -0.006046676 0.001927931 0.000419341 0.008884209 0.000679300 0.005161172 0.001113604 -0.003435609 -0.001590848 0.001501723 -0.002525242 -0.005433336 0.007881317 0.006033690 -0.001040656 0.008750483 0.002370037 0.004895820 0.002043499 0.000994131 0.005759605 -0.000548295 -0.002994186 0.003789735 -0.008812715 -0.007600263 0.001998917 -0.001239014 -0.005916378 0.003705948 0.000345461 -0.003179504 0.002278635 0.005752700 -0.003417035 -0.000371001 0.007191857 0.002033212 0.002549062 -0.002187676 0.000736604 -0.003224537 -0.001445418 -0.000235194 0.004268801 0.001898033 -0.002419578 -0.003356014 0.002110697 -0.002415975 0.000826185 0.003799520 -0.008910338 0.004929934 0.000863061 0.008333731 -0.005716089 0.001623946 0.061939894 0.009691787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1271.09061814777 -1271.09064353112 -0.000025383350 -1271.09064347576 0.000000055364 -1271.09064361081 -0.000000135047 -1271.09064365138 -0.000000040573 -1271.09064365986 -0.000000008484 -1271.09064366055 -0.000000000691 -1271.09064366053 0.000000000023 -1271.09064366052 0.000000000009 -1271.09064366 9 1.265078238050e+03 -7.931892897620e+03 2.911192660972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 402653184 MDV= 402429739 LenX= 402429739 LenY= 402320398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-13.995140 -13.994266 -13.993283 -10.014526 -10.009532 -9.990082 -9.976857 -9.950360 -9.949286 -9.937563 -9.935637 -9.931778 -9.923787 -9.921542 -9.921014 -9.918601 -9.916754 -9.912204 -9.911480 -9.910939 -9.909092 -9.907180 -0.950820 -0.940079 -0.933552 -0.889496 -0.865011 -0.855434 -0.826768 -0.810878 -0.790011 -0.779387 -0.714055 -0.701085 -0.691234 -0.680214 -0.677797 -0.668443 -0.629456 -0.607413 -0.592310 -0.587609 -0.577453 -0.558242 -0.548683 -0.535808 -0.528611 -0.516134 -0.493912 -0.488556 -0.472200 -0.462231 -0.454338 -0.438110 -0.432562 -0.431097 -0.424521 -0.418605 -0.415768 -0.413800 -0.411333 -0.409090 -0.404054 -0.401158 -0.391429 -0.382138 -0.376277 -0.375176 -0.364025 -0.359447 -0.352070 -0.349011 -0.333242 -0.331682 -0.329758 -0.327643 -0.326615 -0.318531 -0.316848 -0.314362 -0.310730 -0.304908 -0.297707 -0.295585 -0.286941 -0.268041 -0.230541 -0.229398 -0.225044 -0.218584 -0.214165 -0.210370 -0.198241 -0.192934 -0.189447 -0.166029 -0.061758 -0.060759 -0.040574 -0.039605 0.005807 0.043853 0.060340 0.066785 0.083308 0.084329 0.085223 0.093764 0.096143 0.097872 0.101251 0.102472 0.104380 0.111713 0.115648 0.118922 0.122327 0.124868 0.128509 0.135099 0.138983 0.139980 0.142115 0.144585 0.152251 0.156671 0.158154 0.161650 0.162180 0.166137 0.170371 0.172223 0.175333 0.178075 0.178399 0.184736 0.189989 0.193759 0.199834 0.206532 0.210152 0.212839 0.213665 0.217256 0.219587 0.221528 0.228884 0.230994 0.238389 0.252774 0.256665 0.259585 0.271346 0.274986 0.278637 0.283966 0.286742 0.289192 0.292989 0.296118 0.297280 0.306054 0.311598 0.313764 0.319572 0.321173 0.326524 0.332322 0.338728 0.341239 0.347886 0.348940 0.354356 0.356153 0.359939 0.362809 0.367190 0.374466 0.376074 0.381523 0.383046 0.385496 0.388404 0.394743 0.402596 0.404926 0.407976 0.414720 0.418062 0.422516 0.429525 0.438298 0.439741 0.448333 0.456764 0.459113 0.464494 0.471601 0.483672 0.486603 0.492993 0.501602 0.507441 0.507828 0.519793 0.525216 0.528122 0.540352 0.545468 0.553973 0.566082 0.572951 0.602456 0.613662 0.622543 0.624932 0.636516 0.644027 0.653759 0.668082 0.675307 0.677841 0.686833 0.700077 0.710607 0.715739 0.729757 0.741332 0.753101 0.763173 0.779409 0.793353 0.805679 0.814358 0.834481 0.848852 0.859209 0.859625 0.872919 0.880644 0.887183 0.898516 0.900201 0.903866 0.911074 0.918872 0.923943 0.929918 0.940187 0.947516 0.953343 0.963023 0.974213 0.985884 0.999934 1.011086 1.022083 1.036211 1.039926 1.046370 1.059613 1.068759 1.082383 1.093625 1.095898 1.104099 1.122813 1.123277 1.137524 1.146875 1.161469 1.165496 1.175130 1.181794 1.200928 1.206840 1.218515 1.228192 1.241874 1.254101 1.265365 1.296670 1.322508 1.338691 1.367950 1.377509 1.427716 1.465410 1.469011 1.489947 1.498694 1.505472 1.532711 1.577817 1.683419 1.705065 22.294680 22.418060 22.451999 22.461901 22.477974 22.507462 22.524625 22.538144 22.553652 22.574372 22.586865 22.593987 22.611337 22.638839 22.653299 22.659343 22.678141 22.682421 22.773796 31.445238 31.484683 31.509768 31.515457 31.539323 31.553256 31.573097 41.511007 41.574665 29.118358 29.117738 22.046079 22.045728 22.046491 22.045381 22.045404 22.044948 22.049347 15.957530 15.957075 15.956961 15.955474 15.958703 15.958698 15.957038 15.957098 15.957342 15.956181 15.957210 15.957651 15.954026 15.957031 15.954637 15.956100 15.955966 15.955865 15.954686 1.873549 2.285809 2.384042 1.977599 1.851312 1.965546 1.978839 2.083560 2.121072 1.506295 1.515106 1.491763 1.618998 1.664209 1.622415 1.724687 1.731743 1.620976 1.683632 1.574248 1.699974 1.586051 1.460225 1.517397 1.471746 1.547180 1.361231 1.209585 1.214859 1.504441 1.588645 1.318863 1.344865 1.217324 1.309037 1.335478 1.351725 1.269857 1.286706 1.330395 1.394438 1.347832 1.320358 1.403593 1.214406 1.391570 1.239844 1.290396 1.355866 1.816795 1.200738 1.360886 1.323470 1.386315 1.287648 1.574912 1.260837 1.651716 1.250026 1.584303 1.500151 1.661650 1.536673 2.043335 1.264187 1.212921 2.013463 1.861920 1.932581 1.936661 2.019568 1.970791 2.282807 1.710735 1.883106 1.635505 1.398452 1.978530 1.988493 2.075210 1.409319 2.141497 1.516297 1.143643 1.284869 1.542774 1.332264 1.580332 1.371023 1.268481 1.384021 1.331057 1.504791 1.655658 1.308640 1.236938 1.174105 1.364711 1.209196 1.403962 1.547375 1.415959 1.247956 1.366055 1.588279 1.425469 1.597807 1.471741 1.444723 1.576847 1.511073 1.583514 1.500363 1.544022 1.358232 1.582178 1.102695 1.360796 1.437644 1.193830 1.395833 1.246494 1.731417 1.552200 1.386846 1.698158 1.522976 1.629502 1.191691 1.491439 1.370620 1.749163 1.675705 1.543804 1.758109 1.660201 1.697376 1.627620 1.914568 2.050495 1.808033 1.782300 1.853370 1.832225 1.509055 1.963212 1.467745 1.824586 2.019378 1.859498 1.639500 1.663725 1.867591 1.872728 1.578701 1.867278 1.896329 2.026057 2.408469 1.589862 1.797810 2.461902 1.950634 2.035049 1.966845 2.129244 2.089378 2.015216 2.191080 2.454734 2.311234 2.213441 2.185649 1.970651 2.399196 2.388577 2.305905 2.323750 2.333095 1.955738 2.828186 1.869726 2.156557 2.155216 2.123423 2.417104 2.566181 3.659981 2.175759 2.015338 2.101186 2.188973 2.026388 2.912806 2.353282 2.162970 2.100258 2.220731 2.322620 2.246594 2.158025 2.232420 2.538829 2.515602 2.284005 2.464408 2.513419 2.476022 2.385580 2.562772 2.459421 2.607581 2.520781 2.694225 2.771741 2.813605 2.658164 2.791472 2.660676 2.692280 2.874718 2.849495 2.746970 3.140050 2.891070 2.890294 2.809592 2.788702 2.800586 2.868073 2.853031 2.954570 2.999941 2.810697 2.673637 3.009797 2.873778 2.841339 2.720632 2.767909 2.745524 2.646809 2.805564 2.668391 2.801580 2.688751 2.813656 2.621378 2.629562 2.661467 2.731380 2.789514 2.809845 2.746823 2.869692 2.744472 2.790653 2.816833 2.814709 2.900745 3.208947 2.882267 3.385228 3.463848 3.899400 3.477263 3.044604 3.426494 3.772516 3.876654 3.207987 3.994521 5.207801 5.154089 57.409488 57.396432 57.399621 57.405175 57.405975 57.408957 57.407202 57.411435 57.406377 57.410783 57.401914 57.376535 57.378491 57.389313 57.389481 57.388972 57.396766 57.390312 57.381402 80.072559 80.074372 80.072682 80.074358 80.072645 80.070736 80.069795 105.847528 105.844462 1.265078238050D+03 PT11640.200S 2017-11-20T12:10:02.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13234 0.85942 0.94549 0.88002 1.11542 1.32596 0.99408 0.33078 0.46184 0.18027 1.13243 0.85925 0.96981 0.84269 1.23169 1.07311 1.10807 0.40184 0.37221 0.23352 1.15953 0.83074 0.83974 0.77819 0.91466 1.16418 0.89412 0.11104 0.35980 0.03943 1.15931 0.83099 0.82939 0.70110 0.97667 1.13299 0.93919 0.13084 0.35735 0.06698 1.15928 0.83097 0.82558 0.74415 0.99417 1.11125 0.94430 0.14811 0.31449 0.05312 1.15970 0.83035 0.88132 0.73699 0.89960 0.91290 1.13167 0.02166 0.19567 0.33006 1.15972 0.83037 0.88119 0.74101 1.01696 0.95883 0.96519 0.25084 0.30433 0.00951 1.15967 0.83043 0.87628 0.73408 1.02232 0.96811 0.95720 0.25133 0.29261 0.04166 1.15906 0.83134 0.82476 0.71582 1.06132 1.14368 0.95624 0.27334 0.43081 0.18153 1.17433 0.81414 0.73138 0.63608 0.86879 0.90389 0.85824 0.08239 0.14009 0.13489 1.17435 0.81419 0.73373 0.62520 0.88154 0.91569 0.82772 0.12781 0.16468 0.10454 1.17431 0.81416 0.72960 0.66215 0.88452 0.92593 0.82397 0.10832 0.17299 0.11450 1.17430 0.81420 0.72954 0.65171 0.86785 0.91919 0.84853 0.09818 0.16639 0.13367 1.17430 0.81409 0.72949 0.70631 0.82750 0.87738 0.94182 0.05524 0.15337 0.15903 1.17445 0.81391 0.78979 0.26450 0.84719 0.76765 0.90945 0.10319 0.16411 0.08953 1.17452 0.81398 0.78883 0.32290 0.85833 0.77840 0.87270 0.03921 0.16124 0.08089 1.17430 0.81421 0.73233 0.63717 0.94671 0.92913 0.76453 0.14176 0.15459 0.09606 1.17430 0.81420 0.73235 0.63532 0.78839 0.90804 0.94400 0.05885 0.14553 0.18633 1.17443 0.81428 0.78083 0.27289 0.85135 0.80031 0.87019 0.07864 0.13965 0.10107 1.17438 0.81418 0.74916 0.58144 0.77811 0.91322 0.90992 0.07806 0.14378 0.17165 1.17438 0.81418 0.74900 0.58122 0.93992 0.93708 0.72434 0.17373 0.15956 0.05948 1.17431 0.81386 0.75787 0.40608 0.83393 0.92769 0.86320 0.09891 -0.18660 -0.00254 1.17448 0.81429 0.78474 0.23297 0.85157 0.79705 0.86154 0.24463 0.20540 0.02138 1.17436 0.81400 0.75350 0.53907 0.82321 0.92516 0.87939 0.21624 0.13967 0.12929 1.17436 0.81401 0.75240 0.54016 0.82030 0.93594 0.87308 0.15129 0.20536 0.11741 1.17439 0.81412 0.75636 0.50641 0.81107 0.93697 0.87264 0.13809 0.12993 0.08607 1.17439 0.81413 0.75646 0.50449 0.81903 0.92881 0.87280 0.19460 0.06401 0.09533 1.17439 0.81415 0.75603 0.52043 0.82088 0.91321 0.88577 0.19747 -0.01922 0.17388 0.50581 0.23810 0.51353 0.29797 0.51328 0.27873 0.51232 0.26663 0.50857 0.26835 0.50924 0.25518 0.50174 0.24970 0.50947 0.26494 0.50980 0.28607 0.50649 0.26948 0.49952 0.23769 0.50942 0.26448 0.50926 0.26355 0.50096 0.24266 0.51410 0.26408 0.51562 0.27484 0.51571 0.27582 0.51414 0.26500 0.51747 0.23245 0.51705 0.23020 0.51907 0.24821 0.51899 0.24732 0.51888 0.24847 0.49298 0.17506 0.49355 0.17706 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 O N N N N N N N 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 -0.225621 -0.224624 -0.091429 -0.124810 -0.125413 -0.099921 -0.117949 -0.133698 -0.577910 -0.344245 -0.369454 -0.410450 -0.403586 -0.438521 0.076229 0.108986 -0.390776 -0.387316 0.116369 -0.313906 -0.312902 0.313307 0.011948 -0.393893 -0.384306 -0.226050 -0.224034 -0.236997 0.256087 0.188494 0.207995 0.221042 0.223082 0.235578 0.248558 0.225588 0.204125 0.224029 0.262789 0.226099 0.227192 0.256378 0.221823 0.209540 0.208478 0.220862 0.250079 0.252752 0.232719 0.233693 0.232642 0.331957 0.329388 0.00000 -13.99915 -13.99514 -13.99427 -13.99328 -10.01453 -10.00953 -9.99008 -9.97686 -9.95036 -9.94929 -9.93756 -9.93564 -9.93178 -9.92379 -9.92154 -9.92101 -9.91860 -9.91675 -9.91220 -9.91148 -9.91094 -9.90909 -9.90718 -0.95082 -0.94008 -0.93355 -0.88950 -0.86501 -0.85543 -0.82677 -0.81088 -0.79001 -0.77939 -0.71406 -0.70109 -0.69123 -0.68021 -0.67780 -0.66844 -0.62946 -0.60741 -0.59231 -0.58761 -0.57745 -0.55824 -0.54868 -0.53581 -0.52861 -0.51613 -0.49391 -0.48856 -0.47220 -0.46223 -0.45434 -0.43811 -0.43256 -0.43110 -0.42452 -0.41861 -0.41577 -0.41380 -0.41133 -0.40909 -0.40405 -0.40116 -0.39143 -0.38214 -0.37628 -0.37518 -0.36402 -0.35945 -0.35207 -0.34901 -0.33324 -0.33168 -0.32976 -0.32764 -0.32662 -0.31853 -0.31685 -0.31436 -0.31073 -0.30491 -0.29771 -0.29559 -0.28694 -0.26804 -0.23054 -0.22940 -0.22504 -0.21858 -0.21416 -0.21037 -0.19824 -0.19293 -0.18945 -0.16603 -0.06176 -0.06076 -0.04057 -0.03961 0.00581 0.04385 0.06034 0.06679 0.08331 0.08433 0.08522 0.09376 0.09614 0.09787 0.10125 0.10247 0.10438 0.11171 0.11565 0.11892 0.12233 0.12487 0.12851 0.13510 0.13898 0.13998 0.14212 0.14459 0.15225 0.15667 0.15815 0.16165 0.16218 0.16614 0.17037 0.17222 0.17533 0.17808 0.17840 0.18474 0.18999 0.19376 0.19983 0.20653 0.21015 0.21284 0.21366 0.21726 0.21959 0.22153 0.22888 0.23099 0.23839 0.25277 0.25666 0.25959 0.27135 0.27499 0.27864 0.28397 0.28674 0.28919 0.29299 0.29612 0.29728 0.30605 0.31160 0.31376 0.31957 0.32117 0.32652 0.33232 0.33873 0.34124 0.34789 0.34894 0.35436 0.35615 0.35994 0.36281 0.36719 0.37447 0.37607 0.38152 0.38305 0.38550 0.38840 0.39474 0.40260 0.40493 0.40798 0.41472 0.41806 0.42252 0.42952 0.43830 0.43974 0.44833 0.45676 0.45911 0.46449 0.47160 0.48367 0.48660 0.49299 0.50160 0.50744 0.50783 0.51979 0.52522 0.52812 0.54035 0.54547 0.55397 0.56608 0.57295 0.60246 0.61366 0.62254 0.62493 0.63652 0.64403 0.65376 0.66808 0.67531 0.67784 0.68683 0.70008 0.71061 0.71574 0.72976 0.74133 0.75310 0.76317 0.77941 0.79335 0.80568 0.81436 0.83448 0.84885 0.85921 0.85963 0.87292 0.88064 0.88718 0.89852 0.90020 0.90387 0.91107 0.91887 0.92394 0.92992 0.94019 0.94752 0.95334 0.96302 0.97421 0.98588 0.99993 1.01109 1.02208 1.03621 1.03993 1.04637 1.05961 1.06876 1.08238 1.09362 1.09590 1.10410 1.12281 1.12328 1.13752 1.14687 1.16147 1.16550 1.17513 1.18179 1.20093 1.20684 1.21852 1.22819 1.24187 1.25410 1.26536 1.29667 1.32251 1.33869 1.36795 1.37751 1.42772 1.46541 1.46901 1.48995 1.49869 1.50547 1.53271 1.57782 1.68342 1.70507 22.29468 22.41806 22.45200 22.46190 22.47797 22.50746 22.52462 22.53814 22.55365 22.57437 22.58686 22.59399 22.61134 22.63884 22.65330 22.65934 22.67814 22.68242 22.77380 31.44524 31.48468 31.50977 31.51546 31.53932 31.55326 31.57310 41.51101 41.57467 1 2 3 4 5 6 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0.26391 0.51226 0.22331 0.51648 0.23369 0.51571 0.25497 0.51599 0.25541 0.51577 0.25424 0.48762 0.17762 0.48862 0.18126 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 O N N N N N N N 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 -0.245008 -0.284497 -0.090360 -0.139292 -0.144724 -0.111947 -0.123486 -0.137722 -0.585416 -0.351330 -0.363474 -0.399592 -0.386974 -0.429432 0.130209 0.096689 -0.371150 -0.368112 0.134620 -0.300583 -0.299715 0.263402 0.015268 -0.372818 -0.337359 -0.224030 -0.242808 -0.230096 0.257384 0.181170 0.199128 0.216567 0.215504 0.242872 0.254275 0.222489 0.199304 0.221528 0.272455 0.223345 0.223963 0.265148 0.222152 0.197594 0.196753 0.221042 0.264436 0.249829 0.229317 0.228604 0.229987 0.334765 0.330126 0.00000 1.30372884e+00 -1.89141556e-01 1.89021292e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3137 -0.4807 4.8044 5.8562 -180.4281 -161.6102 -150.4395 4.7240 -10.1992 -1.5742 -16.2688 2.5490 13.7198 4.7240 -10.1992 -1.5742 1.0015 29.1698 60.9224 -28.4967 44.6711 231.6554 50.4744 7.8705 8.3014 -32.7051 -21985.5742 -1382.5712 -2282.9456 1513.6663 630.7357 1353.1858 -163.5266 937.3106 -79.9898 -3720.7820 -3875.5565 -693.7855 -225.8323 337.7938 573.1726 0 -1271.0906437 4.283E-9 1.668E-5 -12.0954462,1.8951364,10.2003098,3.5122084,-7.5828349,-1.1704163 C01 [X(C19H25N7O2)] 1.3037288 -0.1891416 1.8902129 @ -0.000026440 0.000019179 0.000009458 -0.000005070 -0.000004332 -0.000002513 0.000007902 0.000039258 -0.000018843 0.000005205 -0.000016337 -0.000015321 -0.000034545 0.000002937 0.000009173 -0.000013052 -0.000022056 -0.000011038 0.000020087 0.000004616 -0.000002065 -0.000007499 -0.000002515 0.000018185 0.000006054 0.000019404 -0.000040541 0.000000133 -0.000015734 -0.000035854 0.000003704 -0.000021205 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-0.000006252 -0.000008696 0.000000826 -0.000010936 -0.000005140 0.000002168 0.000000532 -0.000008907 -0.000004510 0.000006675 -0.000005812 0.000012283 -0.000008833 0.000005022 0.000006750 0.000000110 -0.000008862 0.000002993 -0.000003840 -0.000009677 0.000000638 -0.000003678 -0.000006158 -0.000005296 0.000000719 0.000000260 0.000004138 -0.000004672 -0.000004447 -0.000006202 0.000007535 0.000008801 -0.000001603 -0.000001062 -0.000000875 -0.000003119 -0.000001914 0.000005138 0.000009320 -0.000000382 0.000004735 0.000004574 0.000003113 0.000011699 0.000007726 -0.000005270 0.000011759 0.000007999 358.24899999999974 AuxInfo=1/0/N:28,26,27,24,25,10,11,12,13,17,18,20,21,14,22,16,15,23,19,9,7,6,8,3,4,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,27.1/rA:53OO1NNNN2N2N2NCCCCCC3C3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s4s10;s4s11;s3;s2s4;s6s7s14;s5;s5;s5s6s8;s1s17;s1s18;s15;s7s8s9;s22;s22;s24;s25;s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s20;s20;s21;s21;s24;s25;s26;s27;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000210903 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H25N7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.24899999999974 0 1 AuxInfo=1/0/N:28,26,27,24,25,10,11,12,13,17,18,20,21,14,22,16,15,23,19,9,7,6,8,3,4,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,27.1/rA:53OO1NNNN2N2N2NCCCCCC3C3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s4s10;s4s11;s3;s2s4;s6s7s14;s5;s5;s5s6s8;s1s17;s1s18;s15;s7s8s9;s22;s22;s24;s25;s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s20;s20;s21;s21;s24;s25;s26;s27;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1584.inp" -scrdir="/scratch/" chk=000210903-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210903 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 16 14 14 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000315 0.000069 0.080608 0.023845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.848855e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2484.5313816215 330 772 330 102 102 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 C19H25N7O2 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 0 358.24899999999974 AuxInfo=1/0/N:28,26,27,24,25,10,11,12,13,17,18,20,21,14,22,16,15,23,19,9,7,6,8,3,4,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,27.1/rA:53OO1NNNN2N2N2NCCCCCC3C3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s4s10;s4s11;s3;s2s4;s6s7s14;s5;s5;s5s6s8;s1s17;s1s18;s15;s7s8s9;s22;s22;s24;s25;s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s20;s20;s21;s21;s24;s25;s26;s27;s28;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4124276 0.0586667 0.0548553 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= 23871 NPrTT= 121941 LenC2= 17842 LenP2D= 53888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.02D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 301 301 301 301 302 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1270.66651790813 -1270.07404718347 0.592470724661 -1268.93357044509 1.140476738386 -1270.90584343997 -1.972272994886 -1271.06231444099 -0.156471001022 -1271.08092011529 -0.018605674299 -1271.08935821932 -0.008438104023 -1271.08993209863 -0.000573879316 -1271.09017205529 -0.000239956656 -1271.09029412820 -0.000122072912 -1271.09038927598 -0.000095147785 -1271.09042293432 -0.000033658339 -1271.09040191570 0.000021018624 -1271.09040617774 -0.000004262040 -1271.09040391192 0.000002265818 -1271.09040861932 -0.000004707400 -1271.09040927084 -0.000000651517 -1271.09040928983 -0.000000018991 -1271.09040929037 -0.000000000539 -1271.09040929043 -0.000000000066 -1271.09040929044 -0.000000000008 -1271.09040929 21 1.265079432936e+03 -7.931895046693e+03 2.911193822845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 402653184 MDV= 402429191 LenX= 402429191 LenY= 402319850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652320 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 5.05D+02 8.54D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.92D+02 2.19D+00. 159 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 5.22D-01 5.82D-02. 159 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 2.55D-04 1.14D-03. 110 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 3.31D-08 1.51D-05. 9 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 2.65D-12 9.98D-08. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 1.54D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 758 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.434 -33.202 261.877 34.396 10.191 191.701 522.671 -61.767 512.400 104.001 29.185 363.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10304.300S 2017-11-20T12:53:11.000+01:00 -18.76791 -18.71999 -14.04054 -14.02683 -14.02488 -13.99913 -13.99513 -13.99426 -13.99325 -10.01452 -10.00951 -9.99007 -9.97684 -9.95035 -9.94928 -9.93756 -9.93563 -9.93177 -9.92378 -9.92154 -9.92100 -9.91859 -9.91674 -9.91219 -9.91147 -9.91093 -9.90908 -9.90717 -0.95081 -0.94007 -0.93355 -0.88949 -0.86500 -0.85543 -0.82676 -0.81087 -0.79001 -0.77937 -0.71405 -0.70108 -0.69123 -0.68021 -0.67779 -0.66843 -0.62945 -0.60741 -0.59231 -0.58761 -0.57745 -0.55824 -0.54868 -0.53580 -0.52861 -0.51613 -0.49390 -0.48854 -0.47219 -0.46223 -0.45433 -0.43810 -0.43256 -0.43109 -0.42451 -0.41860 -0.41577 -0.41379 -0.41133 -0.40908 -0.40405 -0.40115 -0.39143 -0.38213 -0.37628 -0.37517 -0.36403 -0.35945 -0.35207 -0.34901 -0.33324 -0.33168 -0.32976 -0.32764 -0.32661 -0.31853 -0.31685 -0.31436 -0.31073 -0.30490 -0.29770 -0.29558 -0.28693 -0.26804 -0.23053 -0.22939 -0.22504 -0.21858 -0.21416 -0.21036 -0.19824 -0.19292 -0.18944 -0.16602 -0.06175 -0.06075 -0.04056 -0.03960 0.00582 0.04387 0.06034 0.06678 0.08332 0.08434 0.08523 0.09377 0.09616 0.09788 0.10127 0.10249 0.10440 0.11173 0.11566 0.11893 0.12234 0.12488 0.12850 0.13512 0.13899 0.13999 0.14212 0.14459 0.15226 0.15668 0.15817 0.16166 0.16220 0.16616 0.17037 0.17223 0.17535 0.17809 0.17841 0.18476 0.19000 0.19379 0.19983 0.20656 0.21016 0.21286 0.21367 0.21727 0.21961 0.22154 0.22890 0.23098 0.23841 0.25279 0.25669 0.25963 0.27142 0.27500 0.27866 0.28401 0.28676 0.28921 0.29299 0.29613 0.29729 0.30606 0.31162 0.31378 0.31958 0.32120 0.32657 0.33234 0.33878 0.34128 0.34790 0.34896 0.35440 0.35620 0.35999 0.36285 0.36720 0.37448 0.37609 0.38153 0.38305 0.38556 0.38848 0.39478 0.40262 0.40494 0.40798 0.41474 0.41810 0.42254 0.42953 0.43832 0.43977 0.44838 0.45678 0.45915 0.46456 0.47162 0.48370 0.48669 0.49306 0.50174 0.50742 0.50789 0.51987 0.52525 0.52815 0.54036 0.54547 0.55398 0.56612 0.57297 0.60250 0.61366 0.62253 0.62493 0.63654 0.64407 0.65382 0.66812 0.67532 0.67788 0.68685 0.70009 0.71060 0.71575 0.72975 0.74130 0.75314 0.76317 0.77943 0.79337 0.80569 0.81441 0.83450 0.84887 0.85926 0.85966 0.87296 0.88070 0.88723 0.89854 0.90021 0.90387 0.91108 0.91888 0.92396 0.92994 0.94019 0.94753 0.95335 0.96303 0.97421 0.98589 0.99993 1.01110 1.02208 1.03624 1.03992 1.04638 1.05965 1.06875 1.08238 1.09364 1.09589 1.10411 1.12281 1.12328 1.13754 1.14691 1.16147 1.16550 1.17514 1.18181 1.20092 1.20686 1.21852 1.22820 1.24187 1.25411 1.26536 1.29667 1.32253 1.33874 1.36791 1.37750 1.42784 1.46542 1.46903 1.48999 1.49877 1.50550 1.53271 1.57786 1.68342 1.70509 22.29469 22.41807 22.45202 22.46191 22.47798 22.50747 22.52463 22.53815 22.55366 22.57438 22.58687 22.59399 22.61134 22.63884 22.65331 22.65935 22.67815 22.68243 22.77381 31.44524 31.48470 31.50978 31.51547 31.53935 31.55327 31.57311 41.51101 41.57468 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 O N N N N N N N 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 -0.245046 -0.284638 -0.090332 -0.139460 -0.144961 -0.112030 -0.123485 -0.138009 -0.585380 -0.351392 -0.363334 -0.399376 -0.387264 -0.429346 0.130541 0.097037 -0.371309 -0.368141 0.135369 -0.300517 -0.299661 0.263336 0.014978 -0.372558 -0.337361 -0.224016 -0.242779 -0.230178 0.257369 0.181180 0.199054 0.216539 0.215449 0.242861 0.254318 0.222516 0.199283 0.221487 0.272496 0.223342 0.223929 0.265142 0.222145 0.197555 0.196697 0.221044 0.264310 0.249856 0.229301 0.228558 0.230012 0.334746 0.330126 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N N N N N C C C C C C C C C C C C C C C C C C C -0.245046 -0.284638 -0.090332 -0.139460 -0.144961 -0.112030 -0.123485 -0.138009 0.079492 0.087156 0.052259 0.058935 0.089569 -0.008576 0.130541 0.097037 0.124528 0.120930 0.135369 0.119183 0.118080 0.263336 0.014978 -0.108248 -0.087505 0.005286 -0.014221 -0.000166 0.00000 1.13142758e+00 2.00692283e+00 3.04181904e-02 3.53434469e+02 -3.32019474e+01 2.61876567e+02 3.43959529e+01 1.01909493e+01 1.91701500e+02 -13.7877 -7.2640 -4.3954 -0.0015 -0.0010 -0.0008 6.9830 18.2964 18.8728 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 -2.0716 17.9401 18.7824 29.5491 42.6021 50.1989 62.1664 69.1975 94.4802 119.5077 141.7492 156.4071 171.0257 187.2889 196.8553 218.8091 239.1456 249.0210 261.7201 275.8867 301.2197 325.4929 334.0448 352.8841 372.5139 383.3513 400.4870 406.1838 413.5601 422.3071 455.8702 469.3566 487.2325 514.0845 520.8157 535.2120 548.9451 575.0445 584.1740 602.9021 613.7708 618.0414 634.0873 686.9991 701.2384 703.2396 707.5221 713.3555 773.5218 786.7451 789.3576 814.5299 833.2921 835.4000 840.9574 859.9305 871.5934 899.4882 901.8039 921.2076 935.5970 959.3911 980.0160 982.2417 989.7851 996.5598 998.9881 1011.7748 1014.3312 1019.2218 1030.9885 1044.9127 1050.2082 1054.6544 1069.7181 1079.4289 1082.8924 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