Gaussian 09 GINC-KIMIK2034 CBGUSER 000053022 EM64L-G09RevD.01 18-May-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 284.1788999999998 0 1 AuxInfo=1/0/N:17,20,15,22,21,12,14,9,8,18,10,7,11,16,19,13,6,5,4,3,2,1/CRV:2.3,10.3,15.3,18.1/rA:48OOOOO1CCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s2s10;s8s11;s1s3s6;s7;s6;s1s4s14;s8;s10;s2s5s18;s18;s3;s4;s7;s8;s9;s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s17;s17;s17;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5115.inp" -scrdir="/scratch/" chk=000053022.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 000053022 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 20 20 21 21 21 22 22 22 13 16 11 19 13 21 16 22 19 7 9 13 15 8 14 23 12 17 24 10 25 26 11 18 27 12 28 29 30 31 16 32 33 34 35 36 37 38 39 40 19 20 41 42 43 44 45 46 47 48 1.4298 1.4228 1.4472 1.3598 1.4266 1.4188 1.4264 1.4194 1.2174 1.572 1.5668 1.5661 1.5532 1.5584 1.5466 1.0983 1.5378 1.5398 1.0985 1.5365 1.0992 1.0989 1.5294 1.4912 1.0957 1.5289 1.0974 1.0993 1.0965 1.0985 1.5271 1.0968 1.0952 1.0937 1.0941 1.0967 1.0978 1.0934 1.0955 1.0949 1.4708 1.3353 1.0851 1.0845 1.0927 1.0946 1.0938 1.0937 1.094 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 13 16 7 7 7 9 9 13 6 6 6 8 8 14 7 7 7 12 12 17 6 6 6 10 10 25 9 9 9 11 11 18 2 2 2 10 10 12 8 8 8 11 11 29 1 1 1 3 3 6 7 7 7 16 16 32 6 6 6 34 34 35 1 1 1 4 4 14 8 8 8 38 38 39 10 10 19 2 2 5 18 18 41 3 3 3 43 43 44 4 4 4 46 46 47 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 19 21 22 9 13 15 13 15 15 8 14 23 14 23 23 12 17 24 17 24 24 10 25 26 25 26 26 11 18 27 18 27 27 10 12 28 12 28 28 11 29 30 29 30 30 3 6 31 6 31 31 16 32 33 32 33 33 34 35 36 35 36 36 4 14 37 14 37 37 38 39 40 39 40 40 19 20 20 5 18 18 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 113.1679 111.5084 111.2895 111.3651 114.1594 108.6718 110.7642 108.6209 107.7008 106.642 115.929 110.206 107.4562 110.7168 107.1444 104.6761 115.2057 111.1956 108.3453 108.7609 106.5511 106.3136 115.7766 108.7027 110.1304 109.1087 108.9048 103.5051 114.1825 111.8925 110.0469 100.5716 110.4673 109.2942 106.3134 106.9013 106.4688 116.6272 110.3043 109.6454 116.1213 109.4763 109.7877 108.2769 109.6912 102.6202 111.8577 112.0603 105.348 113.5699 106.1608 107.1984 112.0655 110.2023 111.3518 109.5319 107.913 105.5416 111.9561 112.5618 110.6454 107.4421 107.0262 106.9091 110.1944 111.5544 109.3976 109.8522 107.3778 108.353 111.6714 110.9756 111.3851 106.4871 108.1705 107.9391 109.9074 128.012 122.0501 125.944 106.8591 127.1911 120.5809 121.923 117.4961 111.6994 111.1139 107.8803 110.2928 107.6267 108.0645 108.0255 111.2343 110.9373 107.8948 108.1832 110.4348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 13 13 13 19 19 19 11 11 21 21 21 13 13 13 22 22 22 16 16 16 9 9 9 13 13 13 15 15 15 7 7 7 13 13 13 15 15 15 7 7 7 9 9 9 15 15 15 7 7 7 9 9 9 13 13 13 6 6 6 14 14 14 23 23 23 6 6 6 8 8 8 23 23 23 7 7 7 17 17 17 24 24 24 7 7 7 12 12 12 24 24 24 6 6 6 25 25 25 26 26 26 9 9 9 18 18 18 27 27 27 9 9 11 11 27 27 2 2 2 10 10 10 28 28 28 7 7 7 32 32 32 33 33 33 10 10 20 20 10 10 19 19 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 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 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 13 13 13 16 16 16 11 11 11 19 19 13 13 13 21 21 21 16 16 16 22 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 3 6 31 4 14 37 10 12 28 5 18 1 6 31 43 44 45 1 14 37 46 47 48 8 14 23 8 14 23 8 14 23 10 25 26 10 25 26 10 25 26 1 3 31 1 3 31 1 3 31 34 35 36 34 35 36 34 35 36 12 17 24 12 17 24 12 17 24 16 32 33 16 32 33 16 32 33 11 29 30 11 29 30 11 29 30 38 39 40 38 39 40 38 39 40 11 18 27 11 18 27 11 18 27 2 12 28 2 12 28 2 12 28 19 20 19 20 19 20 8 29 30 8 29 30 8 29 30 1 4 37 1 4 37 1 4 37 2 5 2 5 41 42 41 42 -67.8016 61.0596 177.2954 178.1186 -59.5824 60.2856 18.7601 143.9995 -98.8563 173.8867 -6.9347 -51.9437 179.9946 62.4597 69.4995 -54.1281 -172.4124 -56.6954 -179.9927 62.3768 -174.959 66.8047 -56.5431 -61.8815 171.3858 57.8865 176.7202 49.9874 -63.5119 59.8849 -66.8479 179.6528 -18.8811 -142.0619 105.1899 102.5453 -20.6355 -133.3836 -142.3188 94.5004 -18.2477 -55.2405 72.7167 -170.3525 -179.9728 -52.0156 64.9152 64.2047 -167.8381 -50.9073 -60.799 60.363 179.9087 64.6844 -174.1535 -54.6079 -178.8779 -57.7158 61.8298 43.0143 167.3321 -76.1809 169.4905 -66.1917 50.2953 -76.9229 47.3949 163.8819 -50.6613 71.5854 -171.6456 179.7451 -58.0082 58.7608 64.6047 -173.1486 -56.3797 45.7903 168.7398 -79.3268 -79.7941 43.1555 155.0888 165.9745 -71.0759 40.8574 64.3431 -177.0106 -56.7202 -167.769 -49.1227 71.1677 -53.3825 65.2637 -174.4458 75.9685 -170.6288 -48.9135 -161.0642 -47.6615 74.0538 -48.7373 64.6654 -173.6193 98.4279 -20.6234 -146.5326 -21.5455 -140.5968 93.494 -136.9135 104.0352 -21.874 -103.4523 78.5494 18.1555 -159.8429 134.4007 -43.5976 178.7066 55.1318 -56.1271 -62.5599 173.8653 62.6064 63.678 -59.8968 -171.1557 54.3765 176.8719 -66.1059 -68.2514 54.2441 171.2663 177.3268 -60.1777 56.8445 -8.047 171.1181 170.0923 -10.7425 -1.1105 178.8651 -178.8899 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15342 LenP2D= 48861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.12D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00239 0.00255 0.00358 0.00548 0.00686 0.00754 0.01005 0.01203 0.01326 0.01354 0.01435 0.01453 0.01673 0.01965 0.02341 0.02818 0.02883 0.02946 0.03128 0.03551 0.03664 0.03853 0.03961 0.04037 0.04323 0.04513 0.04696 0.04723 0.04805 0.04871 0.05088 0.05254 0.05280 0.05319 0.05447 0.05471 0.05535 0.05659 0.05677 0.05810 0.06163 0.06328 0.06580 0.07236 0.07952 0.08246 0.08661 0.08817 0.08871 0.08963 0.09487 0.09783 0.10165 0.10215 0.10421 0.10656 0.10713 0.11967 0.12716 0.13117 0.14200 0.15201 0.15513 0.15947 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16023 0.16038 0.16052 0.16118 0.16317 0.16984 0.18281 0.19090 0.20199 0.20689 0.22020 0.22890 0.24009 0.24880 0.24931 0.24987 0.25114 0.25527 0.26058 0.27204 0.27426 0.27535 0.27995 0.28416 0.28516 0.29004 0.29307 0.29626 0.32953 0.33767 0.33811 0.33823 0.33847 0.33865 0.33911 0.33975 0.34016 0.34049 0.34098 0.34148 0.34183 0.34223 0.34246 0.34276 0.34278 0.34356 0.34371 0.34379 0.34405 0.34433 0.34498 0.34513 0.34678 0.35374 0.35448 0.36849 0.37446 0.39354 0.41490 0.42017 0.42645 0.43992 0.49006 0.59020 0.95168 RFO step: Lambda=-7.92352209D-07. 1 2 3 0.00111396 0.00000133 0.00000000 0.00000140 0.00000059 0.00000059 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 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 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1.90886 2.24909 2.12514 2.13371 1.88993 2.25949 2.12885 2.09233 2.06200 1.94039 1.93433 1.85049 1.90147 1.92162 1.91521 1.84467 1.93265 1.93512 1.92388 1.91347 1.91315 -1.11029 1.02080 3.11049 -3.04095 -0.97288 1.15840 0.25441 2.43292 -1.78733 3.06053 -0.09162 -1.11461 2.98191 0.87921 1.04090 -1.07666 3.12922 -1.13761 3.05073 0.89521 -3.03557 1.16428 -0.96336 -1.08227 3.00729 0.99606 3.12970 0.93608 -1.07516 1.08240 -1.11123 -3.12246 -0.36086 -2.47360 1.80486 1.71776 -0.39499 -2.39971 -2.56291 1.60753 -0.39720 -0.99113 1.17172 -3.01254 3.13801 -0.98232 1.11660 1.11812 -3.00221 -0.90329 -0.99411 1.12916 -3.06728 1.22929 -2.93063 -0.84388 -3.05024 -0.92698 1.15977 0.75476 2.93413 -1.30275 2.94686 -1.15695 0.88936 -1.31438 0.86500 2.91131 -0.96108 1.15275 -3.05500 3.07115 -1.09821 0.97723 1.04437 -3.12498 -1.04955 0.83079 2.93876 -1.31582 -1.36038 0.74759 2.77619 2.90333 -1.27188 0.75672 1.07593 -3.11974 -1.03351 -2.98635 -0.89884 1.18740 -0.97686 1.11065 -3.08629 1.29134 -2.97596 -0.85235 -2.87098 -0.85510 1.26852 -0.87938 1.13650 -3.02307 1.80354 -0.26245 -2.49852 -0.30347 -2.36946 1.67766 -2.36390 1.85330 -0.38277 -1.86078 1.26626 0.25900 -2.89715 2.32392 -0.83223 3.03581 0.91939 -1.08041 -1.18832 2.97844 0.97864 1.04120 -1.07522 -3.07502 0.95398 3.01048 -1.12398 -1.18833 0.86816 3.01688 3.07904 -1.14765 1.00107 -0.11519 3.01484 3.03973 -0.11343 0.02137 -3.12532 -3.13637 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000037 0.005199 0.001114 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.087722e-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 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 20 20 21 21 21 22 22 22 13 16 11 19 13 21 16 22 19 7 9 13 15 8 14 23 12 17 24 10 25 26 11 18 27 12 28 29 30 31 16 32 33 34 35 36 37 38 39 40 19 20 41 42 43 44 45 46 47 48 1.4565 1.4973 1.51 1.4133 1.4647 1.4692 1.4289 1.4713 1.2452 1.5763 1.5725 1.5612 1.5534 1.5649 1.555 1.1103 1.5564 1.5527 1.1105 1.5508 1.1069 1.1061 1.5666 1.5205 1.1028 1.5323 1.1057 1.1062 1.1044 1.1112 1.5254 1.1054 1.1038 1.1044 1.1025 1.1066 1.1151 1.1035 1.1052 1.1067 1.5009 1.3559 1.0958 1.0961 1.1061 1.1093 1.1012 1.1005 1.1042 1.1104 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 13 11 13 16 7 7 7 9 9 13 6 6 6 8 8 14 7 7 7 12 12 17 6 6 6 10 10 25 9 9 9 11 11 18 2 2 2 10 10 12 8 8 8 11 11 29 1 1 1 3 3 6 7 7 7 16 16 32 6 6 6 34 34 35 1 1 1 4 4 14 8 8 8 38 38 39 10 10 19 2 2 5 18 18 41 3 3 3 43 43 44 4 4 4 46 46 47 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 19 21 22 9 13 15 13 15 15 8 14 23 14 23 23 12 17 24 17 24 24 10 25 26 25 26 26 11 18 27 18 27 27 10 12 28 12 28 28 11 29 30 29 30 30 3 6 31 6 31 31 16 32 33 32 33 33 34 35 36 35 36 36 4 14 37 14 37 37 38 39 40 39 40 40 19 20 20 5 18 18 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 112.3939 110.439 113.07 113.8296 114.4347 107.6622 112.3506 106.8986 108.2707 106.8167 115.9996 109.9321 106.283 110.1101 107.2282 106.794 114.1248 111.115 107.8483 109.8308 106.3377 107.2245 116.0516 108.4028 109.6298 107.5364 109.0639 105.6345 112.8915 111.8192 107.9682 102.9231 110.7913 110.4314 105.8918 106.6146 105.3017 116.6246 110.4228 111.1479 114.3995 108.8139 110.6969 107.9373 108.5486 106.084 111.3014 113.5843 103.6155 107.9763 109.9977 110.3203 112.2711 110.9751 110.579 108.1164 107.4577 107.2356 111.0445 112.0572 110.1975 108.6016 107.3318 107.4254 107.4616 110.9252 106.6908 108.5559 111.2409 111.8824 112.4354 110.3181 111.4208 107.1923 107.5796 107.6745 109.3799 128.8605 121.7542 122.265 108.2791 129.4529 121.9716 119.8883 118.1395 111.1722 110.8206 106.0301 108.9801 110.0834 109.7228 105.6983 110.7177 110.8617 110.2089 109.6365 109.6534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001 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 16 16 16 13 13 13 19 19 19 11 11 21 21 21 13 13 13 22 22 22 16 16 16 9 9 9 13 13 13 15 15 15 7 7 7 13 13 13 15 15 15 7 7 7 9 9 9 15 15 15 7 7 7 9 9 9 13 13 13 6 6 6 14 14 14 23 23 23 6 6 6 8 8 8 23 23 23 7 7 7 17 17 17 24 24 24 7 7 7 12 12 12 24 24 24 6 6 6 25 25 25 26 26 26 9 9 9 18 18 18 27 27 27 9 9 11 11 27 27 2 2 2 10 10 10 28 28 28 7 7 7 32 32 32 33 33 33 10 10 20 20 10 10 19 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 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 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 13 13 13 16 16 16 11 11 11 19 19 13 13 13 21 21 21 16 16 16 22 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 3 6 31 4 14 37 10 12 28 5 18 1 6 31 43 44 45 1 14 37 46 47 48 8 14 23 8 14 23 8 14 23 10 25 26 10 25 26 10 25 26 1 3 31 1 3 31 1 3 31 34 35 36 34 35 36 34 35 36 12 17 24 12 17 24 12 17 24 16 32 33 16 32 33 16 32 33 11 29 30 11 29 30 11 29 30 38 39 40 38 39 40 38 39 40 11 18 27 11 18 27 11 18 27 2 12 28 2 12 28 2 12 28 19 20 19 20 19 20 8 29 30 8 29 30 8 29 30 1 4 37 1 4 37 1 4 37 2 5 2 5 41 42 41 -63.6415 58.4766 178.1869 -174.2403 -55.7223 66.3656 14.585 139.4193 -102.4182 175.3125 -5.2658 -63.8121 170.8788 50.4415 59.8066 -61.555 179.4383 -65.1741 174.7912 51.2681 -173.9529 66.7106 -55.2237 -62.0111 172.2722 57.0513 179.3205 53.6037 -61.6172 61.9846 -63.7321 -178.953 -20.6898 -141.7614 103.3903 98.4093 -22.6623 -137.5106 -146.8371 92.0914 -22.7569 -56.7756 67.1678 -172.5973 179.827 -56.2296 64.0053 64.0982 -171.9583 -51.7234 -56.8609 64.7852 -175.6542 70.4937 -167.8602 -48.2996 -174.6989 -53.0528 66.5078 43.2553 168.1036 -74.6497 168.8816 -66.27 50.9767 -75.2895 49.5588 166.8056 -55.0431 66.0791 -175.0462 175.9549 -62.9229 55.9518 59.8533 -179.0245 -60.1498 47.5903 168.3749 -75.4195 -77.9381 42.8466 159.0522 166.3566 -72.8587 43.3469 61.5129 -178.891 -59.3506 -171.2562 -51.6602 67.8803 -56.1135 63.4826 -176.977 74.0066 -170.4913 -48.8134 -164.4597 -48.9576 72.7203 -50.3655 65.1366 -173.1856 103.3348 -15.0428 -143.1619 -17.3839 -135.7615 96.1194 -135.4329 106.1895 -21.9297 -106.6227 72.5345 14.8275 -166.0153 133.1293 -47.7136 173.9408 52.672 -61.896 -68.075 170.6563 56.0883 59.6911 -61.5776 -176.1456 54.6374 172.4915 -64.3708 -68.1132 49.741 172.8786 176.4383 -65.7075 57.4301 -6.5791 172.7876 174.1927 -6.4406 1.2303 -179.0631 -179.7047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1788999999998 AuxInfo=1/0/N:17,20,15,22,21,12,14,9,8,18,10,7,11,16,19,13,6,5,4,3,2,1/CRV:2.3,10.3,15.3,18.1/rA:48OOOOO1CCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s2s10;s8s11;s1s3s6;s7;s6;s1s4s14;s8;s10;s2s5s18;s18;s3;s4;s7;s8;s9;s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s17;s17;s17;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.817328 0.000000 2.366104 5.743205 0.000000 2.336667 8.202349 4.182721 0.000000 8.205914 2.296655 6.704878 9.908997 0.000000 2.485795 4.420155 2.504897 4.245323 5.898482 0.000000 2.918396 4.429869 3.120786 3.796774 6.302600 1.572048 0.000000 4.371253 3.813859 4.577462 4.971834 5.985803 2.653710 1.558351 0.000000 3.830606 3.323465 2.911600 5.729321 4.434965 1.566801 2.634838 3.240157 0.000000 4.758736 2.382632 3.378192 6.343948 3.600221 2.628579 2.915673 3.224274 1.536492 0.000000 5.596288 1.447170 4.635778 6.827278 3.494156 3.327634 3.071839 2.602382 2.573970 1.529447 0.000000 5.327292 2.391280 5.043331 6.336546 4.606275 3.077618 2.614249 1.537771 2.887129 2.602431 1.528869 0.000000 1.429849 5.690365 1.426582 3.629993 6.880397 1.566091 2.549580 3.988274 2.544503 3.534029 4.582724 4.574858 0.000000 2.439799 5.949575 3.593671 2.417818 7.848432 2.557920 1.546624 2.554545 3.975191 4.412461 4.580983 3.950459 2.887647 0.000000 2.957408 5.104578 3.793661 4.592462 6.583170 1.553175 2.571953 3.145433 2.519329 3.830551 4.245444 3.536839 2.501647 3.101178 0.000000 1.422782 6.864592 2.917093 1.426379 8.504519 2.936889 2.549202 3.923022 4.357519 4.929937 5.500622 5.154767 2.381076 1.527056 3.597944 0.000000 5.300260 4.454419 5.434380 5.341488 6.691714 3.984292 2.556319 1.539847 4.540434 4.123997 3.259466 2.501803 5.095913 3.092641 4.619038 4.480008 0.000000 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0.19869 0.91355 0.83313 0.76618 0.06738 0.18530 0.15751 1.17439 0.81406 0.75232 0.66317 0.96472 0.93753 0.72942 0.30048 0.14615 0.23585 1.17427 0.81426 0.74839 0.65761 0.87100 0.83000 0.97001 0.13552 0.12127 0.19765 1.17427 0.81430 0.74902 0.65064 0.88086 0.82314 0.96866 0.15710 0.12154 0.18831 0.52235 0.25825 0.52219 0.25187 0.51736 0.23768 0.51866 0.25171 0.51672 0.20275 0.52383 0.21972 0.51511 0.25121 0.51920 0.25270 0.52446 0.24730 0.51476 0.25461 0.51635 0.24959 0.51699 0.24984 0.51434 0.22937 0.51471 0.26380 0.52447 0.28110 0.51766 0.25072 0.51491 0.25928 0.51673 0.26505 0.51729 0.24560 0.51257 0.22360 0.51956 0.24859 0.51861 0.27085 0.51778 0.24902 0.51761 0.24808 0.51587 0.24410 0.52053 0.28980 5.3583 -1.5089 1.2768 5.7113 -170.5274 -122.1495 -129.3735 -8.1128 0.3752 -1.6145 -29.8440 18.5340 11.3099 -8.1128 0.3752 -1.6145 205.3241 -27.6334 -3.0366 -8.3979 -42.2862 37.6913 -14.2409 -2.6237 4.1632 -3.9592 -7408.8657 -2093.7269 -739.1652 -181.2066 -20.6230 10.2957 -33.1182 -7.4908 -1.3571 -1418.6580 -1183.3836 -487.3951 -43.0994 -12.9980 -3.7723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:17,20,15,22,21,12,14,9,8,18,10,7,11,16,19,13,6,5,4,3,2,1/CRV:2.3,10.3,15.3,18.1/rA:48OOOOO1CCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s2s10;s8s11;s1s3s6;s7;s6;s1s4s14;s8;s10;s2s5s18;s18;s3;s4;s7;s8;s9;s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s17;s17;s17;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.914279 0.000000 2.411748 5.594322 0.000000 2.359535 8.260178 4.253437 0.000000 8.322809 2.329497 6.638309 10.013712 0.000000 2.525525 4.517254 2.448255 4.241895 6.018175 0.000000 2.952419 4.489311 2.963204 3.791114 6.393692 1.576349 0.000000 4.426933 3.870205 4.407207 4.955392 6.068118 2.663906 1.564871 0.000000 3.850658 3.432386 2.824309 5.739792 4.560565 1.572469 2.647308 3.259174 0.000000 4.759432 2.455630 3.161633 6.372591 3.679596 2.649466 2.949968 3.281331 1.550816 0.000000 5.594239 1.510041 4.388818 6.801372 3.587197 3.329012 3.049930 2.596307 2.597983 1.566636 0.000000 5.372309 2.439561 4.848647 6.330774 4.661191 3.075293 2.619576 1.556405 2.880565 2.637039 1.532322 0.000000 1.456501 5.733206 1.464654 3.671342 6.953016 1.561196 2.532895 3.982623 2.517376 3.480098 4.528605 4.548641 0.000000 2.489974 6.013519 3.518618 2.399068 7.948463 2.564033 1.555021 2.557390 3.991862 4.453608 4.565137 3.962871 2.902824 0.000000 2.997376 5.278874 3.784040 4.538145 6.756076 1.553399 2.600051 3.206857 2.533238 3.881819 4.311416 3.600177 2.500726 3.101117 0.000000 1.497284 6.934449 2.941016 1.428854 8.622051 2.987163 2.557874 3.927484 4.407937 4.963188 5.479305 5.171326 2.454567 1.525362 3.638623 0.000000 5.343816 4.483181 5.235998 5.324711 6.763978 4.005892 2.571055 1.552704 4.577511 4.198318 3.256740 2.544198 5.090084 3.097992 4.684750 4.455493 0.000000 6.025735 2.362338 4.172339 7.801830 2.485628 3.974711 4.466617 4.673064 2.543564 1.520479 2.414882 3.702315 4.638501 5.964967 5.042554 6.382348 5.518199 0.000000 7.156313 1.413255 5.516342 8.785507 1.245167 4.856262 5.162222 4.904427 3.460846 2.465595 2.401665 3.581252 5.820516 6.716160 5.701725 7.394764 5.636069 1.500917 0.000000 6.442692 3.643117 4.362362 8.387311 3.014150 4.730909 5.419027 5.869729 3.311124 2.595649 3.739268 5.015558 5.019152 6.819186 5.810423 6.974510 6.722377 1.355910 2.496659 0.000000 2.941366 6.899208 1.469159 4.667256 7.673945 3.789088 4.354662 5.844618 4.110944 4.446706 5.772741 6.313627 2.447454 4.620507 4.928831 3.629410 6.593401 5.196296 6.641493 5.042975 0.000000 2.889751 9.338924 4.634863 1.471264 10.922386 5.221856 4.984639 6.288612 6.616533 7.251744 7.887081 7.589351 4.262130 3.751288 5.584710 2.430002 6.648117 8.582338 9.711853 8.974899 4.578046 0.000000 3.271283 4.359835 2.556682 4.098081 6.158265 2.167726 1.110279 2.170421 2.822713 2.621833 2.861929 2.962674 2.723482 2.156037 3.521932 2.763509 2.692091 4.097489 4.914341 4.966676 3.916034 5.113005 0.000000 4.602382 4.589117 5.073934 4.957291 6.762108 3.012032 2.178827 1.110500 3.803478 4.154593 3.497447 2.151276 4.356533 2.694243 2.995798 4.155067 2.159924 5.503255 5.657244 6.694680 6.473124 6.370781 3.068517 0.000000 3.905432 4.172077 2.638008 6.055919 4.805473 2.190170 3.486542 4.317861 1.106893 2.159792 3.514381 3.974725 2.466370 4.659374 3.032312 4.746771 5.602467 2.673922 3.841833 2.965969 3.629706 6.722916 3.540775 4.835971 0.000000 4.602353 3.220259 3.897194 6.435078 4.288546 2.205577 3.252262 3.445455 1.106052 2.179194 2.758412 2.740781 3.370667 4.581393 2.517333 5.188777 4.871745 2.825069 3.323614 3.688287 5.145414 7.401898 3.647651 3.773021 1.763080 0.000000 4.399407 3.306051 2.508437 5.888843 4.471549 2.794480 2.835936 3.500457 2.162486 1.102790 2.212921 3.274415 3.225800 4.173511 4.263460 4.464614 4.168545 2.167642 3.293941 2.882874 3.727301 6.650064 2.140104 4.477003 2.550529 3.073068 0.000000 5.970423 2.093832 4.655507 6.913939 4.063875 3.987310 3.339615 2.867688 3.466450 2.210411 1.105728 2.189338 5.025650 4.719549 5.116259 5.619307 2.977764 2.975404 2.960977 4.186608 5.980004 7.974353 2.867424 3.894498 4.318049 3.806915 2.376682 0.000000 6.386020 2.581970 5.909081 7.133683 4.855435 4.156398 3.547158 2.180962 3.946389 3.550910 2.148443 1.106214 5.635361 4.736234 4.539418 6.058903 2.634442 4.404825 3.936836 5.757204 7.372560 8.451189 3.850543 2.554862 5.024354 3.682708 4.179597 2.509907 0.000000 5.375831 2.669047 5.013598 6.573229 4.587886 2.940232 3.008870 2.203883 2.603379 2.847354 2.155084 1.104402 4.481668 4.309826 3.077300 5.442418 3.483878 3.746807 3.605547 4.991017 6.446594 7.812029 3.566423 2.388574 3.639818 2.073921 3.693422 3.086182 1.766451 0.000000 2.029347 6.197567 2.119730 4.385811 7.137648 2.208413 3.511245 4.840871 2.784842 3.984126 5.174048 5.215252 1.111234 3.885594 2.668425 3.362877 6.074305 4.891723 6.106376 5.074522 2.641557 4.787350 3.770079 5.108499 2.354353 3.462837 3.888998 5.804075 6.312607 4.942020 0.000000 2.782546 6.451715 4.284958 2.549351 8.412926 2.865582 2.206917 2.835081 4.365701 5.075005 5.102381 4.218550 3.342104 1.105361 2.804161 2.144089 3.545326 6.561608 7.214789 7.455756 5.352459 3.978592 3.090074 2.515891 5.046498 4.740208 4.983473 5.402738 4.921655 4.361773 4.130259 0.000000 3.423783 6.354146 4.247816 2.666784 8.410650 3.530953 2.200713 2.771716 4.823299 5.008773 4.885342 4.285349 3.888947 1.103809 4.125821 2.134327 2.711796 6.521432 7.176321 7.433242 5.296316 4.005239 2.495807 2.962868 5.558065 5.415130 4.635382 4.810270 4.874605 4.839952 4.921591 1.778555 0.000000 3.976840 4.903224 4.631794 5.210912 6.525937 2.205617 2.836272 2.854643 2.869179 4.031970 4.079083 3.065273 3.482965 3.466901 1.104370 4.358359 4.358493 5.151466 5.521224 6.094537 5.887663 6.399709 3.837906 2.410244 3.597901 2.507489 4.594061 4.930716 3.840289 2.395633 3.727428 3.047178 4.334222 0.000000 2.616908 6.265394 4.103384 3.807846 7.830220 2.216946 2.913615 3.639719 3.508645 4.790080 5.188022 4.379182 2.700686 2.820013 1.102502 3.207297 4.957990 6.036123 6.747515 6.766036 5.094571 4.856761 3.887555 3.254993 3.923892 3.612643 5.004692 5.878581 5.257604 3.977408 2.897288 2.250892 3.847566 1.792183 0.000000 3.448445 5.605157 4.067944 5.284031 6.743556 2.196509 3.556616 4.188622 2.672514 4.194825 4.842242 4.305901 2.788007 4.115137 1.106615 4.410898 5.703283 5.099435 5.801445 5.685054 5.035533 6.150390 4.347059 4.014301 2.821667 2.484994 4.668348 5.750956 5.249020 3.601260 2.496821 3.834597 5.173877 1.781116 1.780681 0.000000 2.108147 6.929067 2.610235 2.107005 8.525274 3.418376 2.873273 4.277058 4.596439 4.858297 5.456682 5.428889 2.725703 2.199540 4.409452 1.115074 4.586608 6.207984 7.301752 6.702544 3.137346 2.651919 2.622702 4.745557 4.862554 5.522530 4.141465 5.428296 6.312240 5.844240 3.691685 3.090532 2.483703 5.131402 4.163493 5.130438 0.000000 5.229267 5.564237 5.494750 4.736558 7.828259 4.394148 2.861870 2.221800 5.256597 5.037523 4.278040 3.520676 5.279671 2.791065 4.971406 4.119457 1.103495 6.436591 6.675598 7.577082 6.750019 6.074917 3.048625 2.502269 6.225467 5.622106 4.870958 3.987217 3.651997 4.347579 6.306391 3.181236 2.083054 4.737083 5.002596 6.053320 4.298923 0.000000 6.356430 4.517255 6.245702 6.310700 6.836096 4.836459 3.532932 2.196380 5.245778 4.804639 3.580823 2.721906 6.056043 4.089248 5.341641 5.508263 1.105200 5.975686 5.816903 7.257094 7.633968 7.672780 3.719408 2.519765 6.320688 5.351580 4.937320 3.293186 2.343196 3.635892 6.985919 4.362877 3.689202 4.813262 5.664607 6.327784 5.686264 1.777676 0.000000 5.535514 4.280911 4.996996 5.617153 6.446577 4.245703 2.830667 2.211556 4.617024 3.910525 3.030728 2.871214 5.166296 3.512247 5.222591 4.629957 1.106745 5.139420 5.321408 6.274727 6.292566 6.805072 2.492673 3.097388 5.564683 5.070148 3.687578 2.418172 3.020275 3.927246 6.188505 4.212879 3.087605 5.037744 5.576786 6.177709 4.493773 1.783344 1.785801 0.000000 5.924032 4.507451 3.736491 7.931631 4.108012 4.599737 5.378924 6.107054 3.374912 2.901382 4.296843 5.500205 4.541169 6.634334 5.750537 6.551698 6.977390 2.147723 3.506689 1.095794 4.168202 8.362768 4.872059 6.930954 2.772190 3.977448 2.871409 4.692116 6.359926 5.488993 4.522968 7.314384 7.291709 6.224506 6.605080 5.586807 6.211842 7.719075 7.647749 6.513219 0.000000 7.511418 4.062753 5.435976 9.481178 2.745542 5.757818 6.457297 6.791554 4.276799 3.565375 4.496706 5.791727 6.077788 7.886521 6.743380 8.069289 7.613642 2.126263 2.711652 1.096065 6.026919 10.058220 6.017237 7.597593 3.912557 4.478450 3.921776 4.918144 6.418941 5.718302 6.057122 8.499465 8.487889 6.958540 7.735310 6.539743 7.793285 8.519595 8.057539 7.148274 1.880163 0.000000 2.629687 7.722318 2.134438 3.987250 8.668563 4.195200 4.601618 6.154391 4.849183 5.286455 6.488756 6.854128 2.729096 4.487571 5.180660 3.221407 6.819643 6.185178 7.591395 6.121624 1.106131 3.641109 4.255384 6.682580 4.473937 5.857520 4.546792 6.650870 7.899392 7.012045 2.977962 5.168262 5.106291 6.183398 5.108968 5.367455 2.731834 6.797771 7.900880 6.589598 5.269722 7.121228 0.000000 3.376222 7.185191 2.132457 5.366330 7.707767 4.096435 4.988061 6.439605 4.219553 4.760099 6.208405 6.754400 2.738723 5.341777 5.035966 4.386317 7.359101 5.300447 6.769942 4.958743 1.109251 5.221135 4.688211 6.996891 3.484922 5.144238 4.229139 6.564249 7.842696 6.721392 2.460230 5.935503 6.138553 6.038146 5.256242 4.896286 4.085284 7.582369 8.360873 7.121560 4.009228 5.859227 1.803354 0.000000 3.905328 6.984804 2.065050 5.382395 7.625367 4.508505 4.877375 6.282626 4.619060 4.601317 5.913348 6.667621 3.361131 5.245702 5.800611 4.328735 6.856745 5.184797 6.641446 4.902353 1.101154 5.248003 4.212943 7.041536 4.158588 5.692560 3.731635 5.962532 7.675069 6.922055 3.648528 6.101401 5.769287 6.684618 6.044686 5.950098 3.606913 7.056145 7.883449 6.383447 3.984346 5.826112 1.809025 1.807591 0.000000 3.870813 10.261017 5.725970 2.062022 11.924747 6.149781 5.827094 7.009602 7.601411 8.255707 8.797317 8.389323 5.286550 4.454106 6.362366 3.330187 7.269811 9.620136 10.705476 10.053119 5.665024 1.100513 6.022663 6.980714 7.751382 8.332963 7.675672 8.862322 9.189815 8.615325 5.781001 4.518548 4.562152 7.108088 5.524907 6.949940 3.621072 6.572726 8.241082 7.498862 9.457366 11.139314 4.698924 6.281443 6.314220 0.000000 2.612124 9.435359 4.459347 2.129157 10.858823 5.121279 5.221870 6.616643 6.447195 7.245425 8.047083 7.791657 3.969954 4.167542 5.374693 2.767158 7.194928 8.488139 9.685399 8.768151 4.221536 1.104203 5.405243 6.678291 6.396602 7.207751 6.703879 8.256875 8.728945 7.879948 4.250985 4.309781 4.662623 6.299468 4.650075 5.755055 3.077271 6.741609 8.227153 7.366372 8.091371 9.828071 3.258518 4.658314 5.021017 1.808302 0.000000 3.286737 9.338882 4.471246 2.135659 10.860571 5.498100 5.153850 6.501629 6.765522 7.195917 7.873543 7.762517 4.460042 4.063777 6.131167 2.685301 6.713104 8.473903 9.654325 8.794507 4.255771 1.110362 5.040205 6.756994 6.837665 7.658539 6.454250 7.837606 8.623641 8.098091 5.069008 4.548845 4.177795 6.956739 5.549352 6.710380 2.422186 6.166865 7.774710 6.691925 8.135133 9.867906 3.284299 5.032816 4.722384 1.807020 1.810219 0.000000 0.5119242 0.1816471 0.1511623 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= 259 259 260 261 261 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15319 LenP2D= 48648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.22D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1037.69592286021 -1037.72856509200 -0.032642231786 -1037.97735582795 -0.248790735952 -1037.03539087859 0.941964949360 -1038.03967740738 -1.004286528789 -1038.13237556485 -0.092698157473 -1038.13510023691 -0.002724672053 -1038.13534198635 -0.000241749442 -1038.13542043863 -0.000078452285 -1038.13542607268 -0.000005634050 -1038.13580364369 -0.000377571007 -1038.13580500876 -0.000001365071 -1038.13580452308 0.000000485677 -1038.13580519687 -0.000000673785 -1038.13580523187 -0.000000034996 -1038.13580523429 -0.000000002424 -1038.13580523456 -0.000000000270 -1038.13580523468 -0.000000000118 -1038.13580523464 0.000000000034 -1038.13580523 19 1.034516607479e+03 -6.531108670991e+03 2.404788984278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10812847e+00 -5.93648153e-01 5.02333668e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 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 0.013174141 -0.012604958 -0.021672658 -0.021989666 0.037158042 -0.010199911 -0.023989974 0.019820037 0.016567949 -0.010648146 0.021714496 -0.010925350 -0.045521571 -0.004060763 -0.009582627 -0.002172763 0.004810379 0.001748085 0.001468285 -0.001576098 -0.000179165 -0.000171071 0.000733894 0.005636494 0.004859227 -0.000280099 -0.001456030 0.008973802 -0.008466212 0.003282828 0.024134768 0.021157468 0.003131376 -0.003877340 0.000475062 -0.007536777 -0.015689983 0.004065282 -0.021439656 0.003549701 0.003957299 -0.004955041 0.003901092 -0.002712748 0.002199122 -0.005499177 0.028158972 0.020113297 0.004468002 0.000900764 0.000093558 0.002666617 -0.009116447 0.002915684 0.020085098 -0.017966177 0.004870752 0.002211707 -0.016989157 0.002847723 0.007532060 -0.020370630 0.012275866 0.021652562 -0.011413654 -0.001104634 -0.005062636 -0.005092715 0.006215405 0.002876867 0.002286521 -0.006714753 0.000881827 -0.005657367 0.003157224 -0.001810332 0.004871075 -0.003255563 0.005503093 -0.001122241 0.001590090 0.000275624 0.000961334 0.006575707 -0.001470536 0.004548531 0.004551632 -0.001146889 -0.007435448 -0.005386423 0.004923963 -0.002801180 -0.010797106 0.003463735 0.000836013 -0.006450929 -0.000218095 0.001858299 0.005952339 -0.005374513 0.004426545 0.000520651 0.005985101 0.000728739 0.000378365 -0.001562014 -0.005136216 -0.003818710 -0.004727339 -0.009585894 0.010872878 0.006639563 0.001778641 0.002925773 -0.004439454 0.004064549 -0.001086420 -0.001806871 -0.003161506 0.006633433 0.005521461 -0.005708742 0.002152616 -0.007535841 -0.001416994 -0.000927879 0.009445846 0.001676031 -0.001107494 0.004313745 -0.005075097 -0.008655741 -0.004555563 -0.002278288 0.004358920 0.004362459 0.004535735 0.001005159 -0.001418726 -0.007033083 -0.003971528 -0.002181845 -0.008461991 0.008651472 0.045521571 0.010043294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1038.16000135247 -1038.16003168398 -0.000030331502 -1038.16002835822 0.000003325759 -1038.16003232706 -0.000003968843 -1038.16003245198 -0.000000124916 -1038.16003247297 -0.000000020992 -1038.16003247550 -0.000000002530 -1038.16003247560 -0.000000000103 -1038.16003247564 -0.000000000043 -1038.16003248 9 1.033119509325e+03 -6.488670290846e+03 2.384759856488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795983 -18.781636 -18.776136 -18.772460 -18.751103 -10.018969 -10.002589 -9.999780 -9.964817 -9.949479 -9.940848 -9.931697 -9.929169 -9.921897 -9.916261 -9.915309 -9.914937 -9.907057 -9.902164 -9.900848 -9.891862 -9.890622 -0.994953 -0.985260 -0.953110 -0.929654 -0.907152 -0.781784 -0.750544 -0.729493 -0.714392 -0.687125 -0.651273 -0.647587 -0.638731 -0.609569 -0.597969 -0.595240 -0.577907 -0.556355 -0.528417 -0.510939 -0.493364 -0.488409 -0.462874 -0.460037 -0.457977 -0.438912 -0.431173 -0.425387 -0.416683 -0.414395 -0.411461 -0.398570 -0.393574 -0.385028 -0.383521 -0.379202 -0.373117 -0.368162 -0.366151 -0.358950 -0.350197 -0.346335 -0.338207 -0.337899 -0.333285 -0.325741 -0.321968 -0.313220 -0.303701 -0.300563 -0.296251 -0.287815 -0.286384 -0.280071 -0.278040 -0.259414 -0.242890 -0.240318 -0.236614 -0.224315 -0.221179 -0.218033 -0.087037 0.023145 0.031367 0.042616 0.047704 0.063170 0.067021 0.074853 0.078106 0.084855 0.087427 0.094154 0.099328 0.105423 0.111220 0.114040 0.116071 0.120962 0.125131 0.131746 0.133238 0.135403 0.141500 0.145926 0.150115 0.151399 0.157308 0.160348 0.162752 0.165206 0.168156 0.173891 0.176432 0.180660 0.182769 0.184747 0.189559 0.196525 0.199782 0.206600 0.215414 0.219240 0.224137 0.229900 0.238991 0.242608 0.243323 0.247231 0.252558 0.258774 0.263817 0.268795 0.275848 0.281717 0.285521 0.296718 0.300703 0.307657 0.313006 0.314757 0.318434 0.322145 0.323881 0.334388 0.340232 0.348777 0.353394 0.365539 0.371600 0.380494 0.389752 0.399920 0.401353 0.410092 0.412942 0.416685 0.430362 0.433521 0.446863 0.457675 0.466662 0.473036 0.473328 0.482669 0.495127 0.498947 0.502810 0.509790 0.515163 0.538421 0.544998 0.560628 0.568742 0.582681 0.591312 0.601442 0.617178 0.650123 0.665693 0.701987 0.706654 0.712833 0.734120 0.749062 0.779832 0.790935 0.802904 0.821593 0.829295 0.836005 0.855791 0.861187 0.867098 0.880328 0.887409 0.911018 0.911686 0.915886 0.922487 0.946177 0.951673 0.955541 0.970897 0.974495 0.991676 1.014920 1.030013 1.033040 1.041176 1.053017 1.063390 1.067754 1.076975 1.088240 1.099058 1.108894 1.113708 1.120226 1.125867 1.135849 1.156632 1.163885 1.174616 1.184967 1.199319 1.220418 1.226322 1.233977 1.244861 1.248421 1.254869 1.275637 1.306919 1.323909 1.351858 1.360762 1.373587 1.441661 1.523518 1.571080 1.602523 1.695660 1.710030 1.785507 1.806935 1.863590 22.369532 22.452802 22.501637 22.520248 22.531407 22.538329 22.554715 22.589119 22.617632 22.640717 22.657763 22.665671 22.684476 22.701254 22.726606 22.730195 22.753290 41.531072 41.536365 41.548274 41.563071 41.579964 29.115352 29.117521 29.117134 29.116068 29.117069 15.955895 15.959748 15.960329 15.958747 15.958349 15.958436 15.953632 15.958579 15.955755 15.958932 15.954879 15.957852 15.956044 15.955858 15.954581 15.956415 15.955507 2.458030 2.323653 2.493594 2.722337 2.728239 1.396041 1.532229 1.479744 1.554373 1.606694 1.567053 1.493546 1.541208 1.446007 1.640457 1.607151 1.557307 1.520147 1.544448 1.459969 1.296108 1.544578 1.459278 1.324417 1.391559 1.393832 1.275367 1.186038 1.288569 1.252424 1.288724 1.200842 1.237153 1.387290 1.301309 1.195970 1.205822 1.585112 1.390447 1.354058 1.482236 1.206977 1.300830 1.235308 1.455125 1.442606 1.639480 1.670981 1.619258 1.512841 1.442273 1.686990 1.435127 2.069106 1.528706 1.974106 2.156936 1.485238 2.219615 2.200044 2.329243 2.382925 1.738046 2.035836 1.745929 1.886270 1.834059 1.998201 1.213435 1.373145 1.423210 1.208860 1.206452 1.429488 1.310317 1.185476 1.282528 1.643780 1.356228 1.405837 1.461165 1.542554 1.407044 1.519967 1.760384 1.222394 1.276269 1.297201 1.620770 1.545692 1.462541 1.427124 1.325712 1.117764 1.393116 1.650622 1.397696 1.422854 1.500930 1.397500 1.684098 1.566486 1.633115 1.950479 1.564499 1.455286 1.740925 1.776253 1.416199 1.390061 1.382018 1.687294 1.631737 1.596404 1.383609 1.646747 1.776544 1.457102 1.820224 1.586097 2.075492 1.845437 1.693026 1.641275 1.974049 1.796928 1.898410 1.860604 1.963558 2.217898 1.921749 2.053075 2.080880 2.234900 2.036287 2.066482 1.908172 2.276925 2.144173 1.971157 1.938225 2.121722 2.734252 2.057521 1.900445 1.814250 2.193320 2.295763 1.954491 2.159013 1.953623 2.046603 2.437923 2.048792 2.145072 1.777683 2.064780 2.258046 1.972857 2.338184 2.153947 2.178762 2.313115 2.180040 2.508182 2.510417 2.683181 2.410405 2.535116 2.609539 2.675941 2.610661 2.962236 2.756519 2.900109 2.629733 2.631496 2.905942 2.840313 2.881010 2.887162 2.974625 2.960391 2.868189 2.830797 2.887251 2.818748 2.953987 2.724356 2.797083 2.800002 2.773107 2.768180 2.803813 2.788481 2.710389 2.702947 2.789897 2.849398 2.744251 2.875452 2.778530 2.922071 2.804458 2.893345 2.977820 2.638808 2.942826 2.898188 2.866399 2.876637 2.889980 2.844384 2.795323 2.819714 2.952567 2.913476 3.068812 3.193276 3.355470 3.557266 3.362514 3.347084 5.051459 5.299630 5.089314 5.153544 5.238567 57.410095 57.403283 57.392567 57.402833 57.392944 57.404784 57.405096 57.402784 57.406975 57.392625 57.390018 57.401369 57.398900 57.385774 57.393071 57.391066 57.399811 105.843200 105.846175 105.843650 105.840377 105.846287 1.033119509325D+03 PT5475.300S 2017-05-18T02:39:00.000+02:00 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 O O O O O 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 -0.209753 -0.187476 -0.256143 -0.233985 -0.203220 0.365492 -0.084498 -0.072742 -0.569700 -0.214965 -0.121540 -0.501510 -0.183439 -0.547543 -0.821098 -0.019822 -0.783618 0.290758 0.087564 -0.718093 -0.519994 -0.527838 0.219396 0.225939 0.244955 0.229632 0.280533 0.256442 0.233680 0.228096 0.228239 0.230629 0.234058 0.233165 0.256280 0.221488 0.194430 0.231616 0.225813 0.218223 0.237105 0.263832 0.231854 0.210543 0.233209 0.234304 0.240034 0.189670 0.00000 -10.01897 -10.00259 -9.99978 -9.96482 -9.94948 -9.94085 -9.93170 -9.92917 -9.92190 -9.91626 -9.91531 -9.91494 -9.90706 -9.90216 -9.90085 -9.89186 -9.89062 -0.99495 -0.98526 -0.95311 -0.92965 -0.90715 -0.78178 -0.75054 -0.72949 -0.71439 -0.68712 -0.65127 -0.64759 -0.63873 -0.60957 -0.59797 -0.59524 -0.57791 -0.55635 -0.52842 -0.51094 -0.49336 -0.48841 -0.46287 -0.46004 -0.45798 -0.43891 -0.43117 -0.42539 -0.41668 -0.41440 -0.41146 -0.39857 -0.39357 -0.38503 -0.38352 -0.37920 -0.37312 -0.36816 -0.36615 -0.35895 -0.35020 -0.34634 -0.33821 -0.33790 -0.33329 -0.32574 -0.32197 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0.06106 1.17431 0.81400 0.72165 0.70024 0.85644 0.92141 0.87519 0.11142 0.22807 0.15566 1.17426 0.81394 0.71965 0.65014 0.89060 0.85005 0.90644 0.03024 0.02915 0.14272 1.17450 0.81391 0.74380 0.59555 0.67589 0.90938 0.94105 0.02201 0.04599 0.19399 1.17426 0.81410 0.72248 0.66225 0.87268 0.89880 0.90183 0.09515 0.14719 0.18205 1.17462 0.81379 0.75597 0.59244 0.75592 0.90319 0.80281 0.10829 0.13822 0.11558 1.17423 0.81405 0.72022 0.66056 0.86656 0.87944 0.94047 0.09712 0.13756 0.24526 1.17422 0.81421 0.71956 0.74477 0.93656 0.91495 0.86297 0.26241 0.22888 0.15691 1.17457 0.81391 0.75702 0.54049 0.77107 0.83946 0.86166 -0.00115 0.07931 0.16435 1.17425 0.81427 0.72304 0.71526 0.92430 0.90275 0.87920 0.24702 0.22137 0.17058 1.17442 0.81388 0.75592 0.40764 0.87454 0.93211 0.77336 -0.18540 -0.07524 0.21466 1.17462 0.81386 0.80141 0.27085 0.89727 0.81279 0.73948 0.05929 0.18264 0.16751 1.17442 0.81410 0.75160 0.67304 0.95941 0.93605 0.71542 0.28889 0.14354 0.24390 1.17436 0.81428 0.74779 0.67014 0.91333 0.76342 0.95293 0.17413 0.09463 0.20197 1.17437 0.81430 0.74882 0.66852 0.83893 0.84303 0.94806 0.14319 0.14341 0.18464 0.51657 0.25870 0.51707 0.26561 0.51479 0.25328 0.51613 0.25656 0.51137 0.20607 0.51949 0.23502 0.51144 0.25995 0.51591 0.26310 0.51729 0.25669 0.51046 0.25432 0.51298 0.26183 0.51255 0.26140 0.51023 0.23570 0.51093 0.26965 0.51493 0.28692 0.51344 0.26065 0.51093 0.26570 0.51205 0.27188 0.51191 0.25483 0.50726 0.23553 0.51165 0.25680 0.51247 0.27774 0.51387 0.25448 0.51395 0.25168 0.51137 0.24905 0.51267 0.29152 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 O O O O O 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 -0.235236 -0.222520 -0.296093 -0.255359 -0.214297 0.363891 -0.066948 -0.077921 -0.558385 -0.207194 -0.116064 -0.470805 -0.160832 -0.535466 -0.815441 -0.000685 -0.772022 0.314096 0.080286 -0.700372 -0.506987 -0.507264 0.224723 0.217317 0.231924 0.227302 0.282562 0.245495 0.228609 0.220993 0.226012 0.235222 0.225196 0.226049 0.254065 0.219423 0.198156 0.225904 0.223367 0.216077 0.233265 0.257206 0.231551 0.209793 0.231650 0.234377 0.239575 0.195807 0.00000 2.36159637e+00 -7.78138359e-01 5.28118713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0026 -1.9778 1.3423 6.4610 -170.7625 -120.8121 -129.4865 -6.0863 4.5612 -1.5635 -30.4088 19.5416 10.8672 -6.0863 4.5612 -1.5635 240.0353 -36.5777 -2.2052 -11.2398 -41.1408 33.5006 -12.0549 -3.0026 4.0143 -4.1865 -7403.6056 -2117.3754 -765.9118 -221.9465 113.2627 -60.0331 -31.1514 28.3629 -7.0708 -1446.5645 -1198.9007 -500.8976 -35.2878 7.2217 -31.7025 0 -1038.1600325 7.876E-9 8.572E-5 -22.6082017,14.5286976,8.0795041,-4.5250215,3.3911726,-1.1624072 C01 [X(C17H26O5)] 2.3615964 -0.7781384 0.5281187 @ 0.000250073 0.000310702 0.000191539 0.000072350 0.000071311 0.000011991 -0.000033464 -0.000012228 0.000116028 0.000148299 0.000043361 -0.000055577 -0.000225837 -0.000013204 -0.000072555 -0.000028481 0.000195904 -0.000007071 0.000085780 -0.000132435 0.000085028 -0.000076363 0.000058606 0.000021313 -0.000096199 -0.000083110 -0.000109136 0.000052083 -0.000099983 0.000066601 -0.000164064 0.000193117 0.000036999 0.000020012 0.000065397 -0.000133122 -0.000165471 -0.000042860 -0.000168812 0.000066964 0.000197129 -0.000055027 0.000045567 -0.000004380 0.000059465 -0.000231518 -0.000387458 -0.000193153 0.000044622 0.000058013 0.000014910 -0.000049453 -0.000034913 -0.000033965 0.000231071 -0.000066074 0.000123946 0.000029279 -0.000015317 0.000007988 -0.000054807 -0.000058468 0.000107098 0.000041041 0.000107440 -0.000095571 0.000016320 -0.000013890 -0.000030676 0.000007319 -0.000004049 -0.000007926 0.000002092 0.000020471 0.000025806 0.000017589 0.000008734 0.000027813 0.000010928 -0.000012845 -0.000045251 0.000005832 -0.000062954 0.000008295 0.000019148 -0.000012204 0.000039823 0.000013471 -0.000029886 0.000067658 0.000053053 0.000011800 0.000038419 -0.000007432 -0.000060357 -0.000021127 -0.000057871 -0.000063987 0.000015120 -0.000009475 -0.000006075 0.000003088 0.000016190 0.000010908 0.000013695 -0.000015052 -0.000000674 -0.000009770 0.000027138 0.000009356 0.000030681 -0.000013805 -0.000012607 -0.000010213 -0.000011607 -0.000012192 0.000023681 -0.000007407 -0.000024123 0.000015447 -0.000005196 0.000008443 -0.000000134 -0.000017876 0.000009749 -0.000006924 0.000036104 -0.000016632 -0.000070842 0.000031074 -0.000017994 -0.000046837 -0.000000151 0.000032179 -0.000042475 -0.000039898 0.000006735 0.000012188 -0.000025634 -0.000048815 0.000020814 -0.000006337 -0.000069640 0.000030727 284.1788999999998 AuxInfo=1/0/N:17,20,15,22,21,12,14,9,8,18,10,7,11,16,19,13,6,5,4,3,2,1/CRV:2.3,10.3,15.3,18.1/rA:48OOOOO1CCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s2s10;s8s11;s1s3s6;s7;s6;s1s4s14;s8;s10;s2s5s18;s18;s3;s4;s7;s8;s9;s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s17;s17;s17;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000053022 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H26O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:17,20,15,22,21,12,14,9,8,18,10,7,11,16,19,13,6,5,4,3,2,1/CRV:2.3,10.3,15.3,18.1/rA:48OOOOO1CCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s2s10;s8s11;s1s3s6;s7;s6;s1s4s14;s8;s10;s2s5s18;s18;s3;s4;s7;s8;s9;s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s17;s17;s17;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5833.inp" -scrdir="/scratch/" chk=000053022-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 000053022 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000087 0.020053 0.003382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.137307e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2032.6308468406 272 632 272 84 84 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:17,20,15,22,21,12,14,9,8,18,10,7,11,16,19,13,6,5,4,3,2,1/CRV:2.3,10.3,15.3,18.1/rA:48OOOOO1CCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s2s10;s8s11;s1s3s6;s7;s6;s1s4s14;s8;s10;s2s5s18;s18;s3;s4;s7;s8;s9;s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s17;s17;s17;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.914279 0.000000 2.411749 5.594323 0.000000 2.359534 8.260178 4.253436 0.000000 8.322809 2.329497 6.638309 10.013712 0.000000 2.525525 4.517255 2.448255 4.241894 6.018176 0.000000 2.952419 4.489311 2.963204 3.791114 6.393692 1.576349 0.000000 4.426934 3.870205 4.407208 4.955392 6.068118 2.663906 1.564871 0.000000 3.850658 3.432387 2.824309 5.739792 4.560565 1.572469 2.647308 3.259174 0.000000 4.759432 2.455630 3.161634 6.372590 3.679596 2.649466 2.949967 3.281332 1.550817 0.000000 5.594239 1.510041 4.388818 6.801372 3.587197 3.329013 3.049930 2.596307 2.597984 1.566636 0.000000 5.372309 2.439561 4.848647 6.330774 4.661191 3.075293 2.619577 1.556405 2.880566 2.637039 1.532323 0.000000 1.456502 5.733206 1.464655 3.671342 6.953016 1.561196 2.532895 3.982623 2.517375 3.480098 4.528605 4.548640 0.000000 2.489974 6.013519 3.518617 2.399068 7.948463 2.564032 1.555021 2.557391 3.991862 4.453607 4.565137 3.962871 2.902823 0.000000 2.997376 5.278875 3.784040 4.538144 6.756077 1.553398 2.600052 3.206857 2.533238 3.881820 4.311417 3.600177 2.500725 3.101116 0.000000 1.497284 6.934449 2.941017 1.428853 8.622051 2.987163 2.557874 3.927485 4.407937 4.963188 5.479305 5.171326 2.454568 1.525362 3.638623 0.000000 5.343816 4.483181 5.235998 5.324711 6.763978 4.005892 2.571055 1.552704 4.577512 4.198318 3.256739 2.544199 5.090084 3.097992 4.684750 4.455493 0.000000 6.025735 2.362339 4.172338 7.801830 2.485629 3.974711 4.466616 4.673064 2.543564 1.520479 2.414882 3.702315 4.638500 5.964967 5.042554 6.382348 5.518199 0.000000 7.156314 1.413256 5.516342 8.785507 1.245167 4.856262 5.162222 4.904427 3.460846 2.465595 2.401665 3.581252 5.820516 6.716160 5.701725 7.394764 5.636069 1.500918 0.000000 6.442691 3.643118 4.362362 8.387310 3.014151 4.730909 5.419026 5.869729 3.311124 2.595649 3.739268 5.015558 5.019151 6.819186 5.810423 6.974510 6.722377 1.355910 2.496659 0.000000 2.941366 6.899208 1.469158 4.667255 7.673946 3.789088 4.354661 5.844619 4.110944 4.446707 5.772742 6.313627 2.447454 4.620506 4.928831 3.629410 6.593401 5.196296 6.641492 5.042975 0.000000 2.889751 9.338924 4.634863 1.471264 10.922387 5.221856 4.984639 6.288613 6.616533 7.251744 7.887081 7.589352 4.262130 3.751288 5.584710 2.430002 6.648118 8.582338 9.711853 8.974899 4.578045 0.000000 3.271282 4.359836 2.556682 4.098080 6.158266 2.167727 1.110278 2.170421 2.822713 2.621833 2.861930 2.962675 2.723482 2.156036 3.521932 2.763509 2.692091 4.097490 4.914341 4.966676 3.916034 5.113005 0.000000 4.602381 4.589117 5.073934 4.957291 6.762108 3.012031 2.178827 1.110500 3.803477 4.154593 3.497447 2.151276 4.356533 2.694243 2.995798 4.155067 2.159924 5.503255 5.657244 6.694680 6.473124 6.370781 3.068516 0.000000 3.905433 4.172078 2.638008 6.055919 4.805473 2.190171 3.486543 4.317862 1.106894 2.159793 3.514382 3.974726 2.466370 4.659374 3.032312 4.746771 5.602468 2.673921 3.841833 2.965968 3.629706 6.722916 3.540776 4.835971 0.000000 4.602353 3.220259 3.897195 6.435077 4.288547 2.205576 3.252261 3.445455 1.106051 2.179194 2.758412 2.740780 3.370666 4.581392 2.517333 5.188776 4.871745 2.825070 3.323614 3.688287 5.145414 7.401898 3.647651 3.773020 1.763080 0.000000 4.399407 3.306051 2.508437 5.888842 4.471549 2.794480 2.835935 3.500457 2.162487 1.102790 2.212921 3.274415 3.225799 4.173511 4.263460 4.464614 4.168545 2.167642 3.293941 2.882874 3.727301 6.650064 2.140104 4.477002 2.550529 3.073068 0.000000 5.970423 2.093832 4.655507 6.913939 4.063876 3.987310 3.339615 2.867688 3.466451 2.210411 1.105728 2.189338 5.025649 4.719548 5.116259 5.619307 2.977764 2.975405 2.960977 4.186608 5.980004 7.974353 2.867424 3.894498 4.318049 3.806914 2.376682 0.000000 6.386020 2.581970 5.909081 7.133683 4.855436 4.156398 3.547158 2.180961 3.946390 3.550911 2.148443 1.106214 5.635361 4.736234 4.539419 6.058903 2.634441 4.404826 3.936836 5.757204 7.372560 8.451189 3.850543 2.554862 5.024355 3.682708 4.179597 2.509907 0.000000 5.375831 2.669047 5.013598 6.573228 4.587886 2.940231 3.008870 2.203882 2.603379 2.847354 2.155084 1.104402 4.481668 4.309825 3.077300 5.442418 3.483877 3.746807 3.605547 4.991017 6.446594 7.812029 3.566423 2.388574 3.639818 2.073920 3.693421 3.086181 1.766452 0.000000 2.029348 6.197567 2.119730 4.385810 7.137649 2.208414 3.511245 4.840872 2.784842 3.984127 5.174049 5.215252 1.111234 3.885594 2.668426 3.362878 6.074305 4.891723 6.106376 5.074522 2.641556 4.787350 3.770079 5.108499 2.354353 3.462837 3.888998 5.804076 6.312608 4.942021 0.000000 2.782546 6.451715 4.284958 2.549351 8.412927 2.865582 2.206917 2.835082 4.365700 5.075005 5.102381 4.218550 3.342103 1.105360 2.804161 2.144088 3.545326 6.561607 7.214788 7.455756 5.352458 3.978591 3.090073 2.515891 5.046498 4.740207 4.983472 5.402738 4.921655 4.361773 4.130259 0.000000 3.423782 6.354146 4.247817 2.666784 8.410650 3.530953 2.200714 2.771716 4.823299 5.008773 4.885342 4.285350 3.888948 1.103810 4.125821 2.134327 2.711796 6.521432 7.176322 7.433241 5.296316 4.005239 2.495807 2.962868 5.558065 5.415129 4.635382 4.810269 4.874605 4.839951 4.921591 1.778554 0.000000 3.976841 4.903225 4.631794 5.210912 6.525938 2.205617 2.836273 2.854643 2.869179 4.031971 4.079084 3.065272 3.482965 3.466901 1.104370 4.358359 4.358493 5.151466 5.521224 6.094536 5.887663 6.399710 3.837906 2.410244 3.597902 2.507489 4.594060 4.930716 3.840289 2.395633 3.727429 3.047178 4.334222 0.000000 2.616908 6.265394 4.103384 3.807846 7.830221 2.216945 2.913616 3.639720 3.508644 4.790080 5.188023 4.379182 2.700686 2.820013 1.102501 3.207297 4.957990 6.036122 6.747515 6.766036 5.094571 4.856762 3.887555 3.254993 3.923892 3.612642 5.004692 5.878581 5.257604 3.977408 2.897289 2.250892 3.847567 1.792183 0.000000 3.448446 5.605157 4.067944 5.284031 6.743556 2.196509 3.556617 4.188623 2.672513 4.194825 4.842242 4.305901 2.788007 4.115137 1.106615 4.410899 5.703284 5.099434 5.801444 5.685053 5.035533 6.150391 4.347060 4.014301 2.821667 2.484994 4.668347 5.750956 5.249020 3.601261 2.496822 3.834598 5.173878 1.781116 1.780682 0.000000 2.108146 6.929067 2.610234 2.107006 8.525274 3.418376 2.873272 4.277059 4.596438 4.858296 5.456682 5.428889 2.725703 2.199540 4.409452 1.115075 4.586608 6.207983 7.301751 6.702543 3.137346 2.651920 2.622701 4.745557 4.862554 5.522529 4.141464 5.428295 6.312240 5.844239 3.691684 3.090531 2.483703 5.131402 4.163493 5.130438 0.000000 5.229266 5.564237 5.494750 4.736557 7.828259 4.394147 2.861870 2.221800 5.256597 5.037523 4.278040 3.520677 5.279671 2.791065 4.971405 4.119457 1.103495 6.436591 6.675599 7.577082 6.750019 6.074917 3.048624 2.502269 6.225467 5.622106 4.870958 3.987217 3.651997 4.347579 6.306391 3.181236 2.083053 4.737083 5.002596 6.053320 4.298923 0.000000 6.356429 4.517255 6.245702 6.310700 6.836096 4.836458 3.532932 2.196380 5.245778 4.804638 3.580823 2.721906 6.056042 4.089248 5.341641 5.508263 1.105200 5.975686 5.816903 7.257093 7.633967 7.672780 3.719408 2.519765 6.320688 5.351579 4.937319 3.293186 2.343195 3.635891 6.985919 4.362877 3.689202 4.813262 5.664607 6.327784 5.686264 1.777677 0.000000 5.535514 4.280912 4.996997 5.617153 6.446578 4.245704 2.830667 2.211556 4.617025 3.910526 3.030728 2.871215 5.166297 3.512247 5.222591 4.629957 1.106745 5.139421 5.321409 6.274727 6.292567 6.805072 2.492673 3.097388 5.564684 5.070148 3.687579 2.418172 3.020275 3.927246 6.188506 4.212879 3.087605 5.037744 5.576787 6.177710 4.493773 1.783344 1.785800 0.000000 5.924032 4.507451 3.736491 7.931631 4.108013 4.599738 5.378923 6.107055 3.374912 2.901382 4.296843 5.500205 4.541169 6.634334 5.750537 6.551698 6.977390 2.147723 3.506688 1.095794 4.168202 8.362768 4.872059 6.930954 2.772190 3.977448 2.871409 4.692116 6.359926 5.488993 4.522968 7.314383 7.291709 6.224506 6.605080 5.586806 6.211841 7.719074 7.647749 6.513220 0.000000 7.511418 4.062753 5.435976 9.481177 2.745543 5.757818 6.457296 6.791554 4.276799 3.565375 4.496706 5.791726 6.077788 7.886521 6.743380 8.069290 7.613642 2.126263 2.711651 1.096065 6.026920 10.058220 6.017238 7.597593 3.912557 4.478450 3.921776 4.918145 6.418941 5.718302 6.057122 8.499465 8.487889 6.958540 7.735311 6.539742 7.793284 8.519594 8.057539 7.148274 1.880163 0.000000 2.629687 7.722318 2.134437 3.987250 8.668563 4.195200 4.601618 6.154391 4.849183 5.286454 6.488756 6.854128 2.729096 4.487571 5.180660 3.221408 6.819643 6.185177 7.591394 6.121623 1.106130 3.641109 4.255384 6.682579 4.473936 5.857519 4.546791 6.650869 7.899392 7.012045 2.977961 5.168261 5.106291 6.183398 5.108968 5.367455 2.731833 6.797771 7.900879 6.589598 5.269721 7.121228 0.000000 3.376222 7.185191 2.132457 5.366330 7.707768 4.096436 4.988061 6.439606 4.219554 4.760100 6.208405 6.754401 2.738724 5.341777 5.035966 4.386318 7.359101 5.300446 6.769942 4.958743 1.109251 5.221135 4.688211 6.996891 3.484922 5.144239 4.229139 6.564249 7.842697 6.721393 2.460230 5.935503 6.138553 6.038147 5.256243 4.896287 4.085284 7.582369 8.360873 7.121561 4.009228 5.859227 1.803353 0.000000 3.905327 6.984804 2.065050 5.382394 7.625367 4.508505 4.877374 6.282626 4.619059 4.601317 5.913348 6.667621 3.361131 5.245702 5.800611 4.328735 6.856745 5.184796 6.641446 4.902352 1.101154 5.248003 4.212943 7.041535 4.158588 5.692560 3.731635 5.962531 7.675069 6.922054 3.648527 6.101400 5.769287 6.684618 6.044685 5.950097 3.606912 7.056145 7.883448 6.383447 3.984346 5.826112 1.809024 1.807590 0.000000 3.870812 10.261017 5.725970 2.062022 11.924747 6.149781 5.827094 7.009602 7.601411 8.255707 8.797318 8.389323 5.286550 4.454106 6.362366 3.330187 7.269811 9.620135 10.705475 10.053119 5.665023 1.100513 6.022663 6.980714 7.751382 8.332962 7.675671 8.862321 9.189815 8.615324 5.781000 4.518548 4.562152 7.108088 5.524908 6.949941 3.621072 6.572725 8.241082 7.498862 9.457366 11.139313 4.698924 6.281443 6.314219 0.000000 2.612124 9.435360 4.459348 2.129157 10.858824 5.121280 5.221871 6.616644 6.447195 7.245425 8.047083 7.791657 3.969954 4.167542 5.374693 2.767158 7.194929 8.488139 9.685399 8.768150 4.221536 1.104203 5.405243 6.678291 6.396602 7.207751 6.703879 8.256875 8.728946 7.879948 4.250985 4.309781 4.662623 6.299469 4.650075 5.755056 3.077271 6.741609 8.227153 7.366372 8.091371 9.828072 3.258518 4.658314 5.021017 1.808301 0.000000 3.286737 9.338883 4.471246 2.135659 10.860572 5.498100 5.153850 6.501630 6.765522 7.195917 7.873543 7.762517 4.460043 4.063777 6.131167 2.685301 6.713104 8.473903 9.654325 8.794507 4.255771 1.110362 5.040205 6.756994 6.837666 7.658539 6.454250 7.837606 8.623642 8.098090 5.069008 4.548844 4.177795 6.956740 5.549352 6.710380 2.422186 6.166865 7.774711 6.691925 8.135133 9.867906 3.284299 5.032816 4.722383 1.807019 1.810219 0.000000 C17H26O5 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 0 284.1788999999998 AuxInfo=1/0/N:17,20,15,22,21,12,14,9,8,18,10,7,11,16,19,13,6,5,4,3,2,1/CRV:2.3,10.3,15.3,18.1/rA:48OOOOO1CCCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s2s10;s8s11;s1s3s6;s7;s6;s1s4s14;s8;s10;s2s5s18;s18;s3;s4;s7;s8;s9;s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s15;s16;s17;s17;s17;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5119242 0.1816471 0.1511623 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= 17020 NPrTT= 85618 LenC2= 15319 LenP2D= 48648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.22D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1037.73556252671 -1037.87553901864 -0.139976491931 -1037.94954133594 -0.074002317303 -1037.21401478027 0.735526555667 -1038.09112520252 -0.877110422245 -1038.13303287947 -0.041907676952 -1038.15827576615 -0.025242886675 -1038.15921215253 -0.000936386382 -1038.15928191052 -0.000069757992 -1038.15929895625 -0.000017045729 -1038.16002055942 -0.000721603173 -1038.16002203299 -0.000001473570 -1038.16002142157 0.000000611424 -1038.16002265603 -0.000001234464 -1038.16002274751 -0.000000091481 -1038.16002275550 -0.000000007989 -1038.16002275704 -0.000000001534 -1038.16002275710 -0.000000000065 -1038.16002275710 -0.000000000004 -1038.16002276 19 1.033119559857e+03 -6.488670235506e+03 2.384759806051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449803. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 2.68D+02 1.01D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 8.55D+01 2.61D+00. 144 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.73D-01 3.83D-02. 144 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 9.58D-05 1.47D-03. 73 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 1.08D-08 8.52D-06. 4 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 9.71D-13 8.04D-08. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 5.72D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 655 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.180 -10.599 204.223 3.604 1.360 146.792 341.975 -21.171 357.507 7.432 4.715 257.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6196.800S 2017-05-18T03:05:01.000+02:00 -18.79598 -18.78164 -18.77614 -18.77246 -18.75110 -10.01897 -10.00259 -9.99978 -9.96481 -9.94948 -9.94085 -9.93170 -9.92917 -9.92189 -9.91626 -9.91531 -9.91494 -9.90706 -9.90216 -9.90085 -9.89186 -9.89062 -0.99495 -0.98526 -0.95311 -0.92965 -0.90715 -0.78178 -0.75054 -0.72949 -0.71439 -0.68712 -0.65128 -0.64759 -0.63873 -0.60957 -0.59797 -0.59524 -0.57791 -0.55636 -0.52842 -0.51094 -0.49336 -0.48841 -0.46287 -0.46004 -0.45798 -0.43891 -0.43117 -0.42539 -0.41668 -0.41439 -0.41146 -0.39857 -0.39357 -0.38503 -0.38352 -0.37920 -0.37312 -0.36816 -0.36615 -0.35895 -0.35020 -0.34634 -0.33821 -0.33790 -0.33329 -0.32574 -0.32197 -0.31322 -0.30370 -0.30056 -0.29625 -0.28781 -0.28638 -0.28007 -0.27804 -0.25942 -0.24289 -0.24032 -0.23662 -0.22432 -0.22118 -0.21803 -0.08704 0.02315 0.03137 0.04262 0.04770 0.06317 0.06702 0.07485 0.07811 0.08485 0.08743 0.09415 0.09933 0.10542 0.11122 0.11404 0.11607 0.12096 0.12513 0.13175 0.13324 0.13540 0.14150 0.14592 0.15012 0.15140 0.15731 0.16035 0.16275 0.16520 0.16816 0.17389 0.17643 0.18066 0.18277 0.18474 0.18956 0.19652 0.19978 0.20660 0.21541 0.21924 0.22414 0.22990 0.23899 0.24261 0.24332 0.24723 0.25256 0.25876 0.26382 0.26880 0.27585 0.28172 0.28552 0.29672 0.30070 0.30766 0.31300 0.31476 0.31843 0.32214 0.32388 0.33439 0.34023 0.34878 0.35339 0.36554 0.37160 0.38049 0.38975 0.39992 0.40136 0.41009 0.41295 0.41669 0.43036 0.43352 0.44687 0.45768 0.46666 0.47304 0.47333 0.48267 0.49513 0.49895 0.50281 0.50979 0.51516 0.53842 0.54500 0.56063 0.56874 0.58268 0.59132 0.60144 0.61718 0.65013 0.66569 0.70199 0.70665 0.71283 0.73412 0.74906 0.77984 0.79094 0.80290 0.82160 0.82929 0.83601 0.85579 0.86119 0.86710 0.88033 0.88741 0.91102 0.91168 0.91589 0.92249 0.94618 0.95167 0.95554 0.97090 0.97449 0.99168 1.01492 1.03001 1.03304 1.04117 1.05302 1.06339 1.06775 1.07697 1.08824 1.09906 1.10889 1.11370 1.12022 1.12587 1.13585 1.15663 1.16389 1.17462 1.18497 1.19932 1.22042 1.22632 1.23398 1.24486 1.24842 1.25487 1.27564 1.30692 1.32391 1.35186 1.36076 1.37359 1.44166 1.52352 1.57108 1.60252 1.69565 1.71003 1.78551 1.80694 1.86359 22.36953 22.45280 22.50164 22.52025 22.53141 22.53833 22.55471 22.58912 22.61763 22.64072 22.65776 22.66567 22.68448 22.70125 22.72661 22.73020 22.75329 41.53107 41.53637 41.54827 41.56307 41.57996 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 O O O O O 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 -0.235254 -0.222524 -0.296089 -0.255365 -0.214295 0.363779 -0.066912 -0.077893 -0.558421 -0.207072 -0.116086 -0.470743 -0.160782 -0.535458 -0.815414 -0.000671 -0.772054 0.314061 0.080294 -0.700361 -0.507034 -0.507263 0.224715 0.217304 0.231933 0.227303 0.282529 0.245492 0.228593 0.220974 0.225992 0.235222 0.225191 0.226054 0.254067 0.219422 0.198160 0.225908 0.223374 0.216082 0.233263 0.257202 0.231557 0.209801 0.231663 0.234378 0.239573 0.195804 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 O O O O O C C C C C C C C C C C C C C C C C -0.235254 -0.222524 -0.296089 -0.255365 -0.214295 0.363779 0.157803 0.139411 -0.099185 0.075457 0.129406 -0.021176 0.065210 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