Gaussian 09 GINC-KIMIK2024 CBGUSER 000240723 EM64L-G09RevD.01 22-Jan-2018 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 280.19349999999986 0 1 AuxInfo=1/0/N:18,19,20,21,14,15,10,11,12,13,6,7,8,9,16,17,22,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:15.3,16.3,17.3,20.1,21.1,22.1/rA:54O1O1O1NNCCCCCCCCCCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s7;s8;s9;s6;s7;s1s4s8;s2s5s9;s10;s11;s12;s13;s3s4s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30903.inp" -scrdir="/scratch/" chk=000240723.chk nprocshared=4 mem=7GB #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 000240723 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 16 17 22 16 22 53 17 22 54 8 10 14 23 9 11 15 24 12 16 25 13 17 26 18 27 28 19 29 30 20 31 32 21 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.2057 1.2057 1.1987 1.4373 1.4411 1.0229 1.4373 1.4411 1.0229 1.5557 1.5416 1.5324 1.1202 1.5557 1.5416 1.5325 1.1202 1.5408 1.5284 1.1192 1.5408 1.5284 1.1192 1.5261 1.1128 1.1068 1.5261 1.1128 1.1068 1.5251 1.1081 1.1112 1.5251 1.1112 1.1081 1.0967 1.097 1.0944 1.0944 1.0967 1.097 1.0958 1.0969 1.0956 1.0969 1.0958 1.0956 1.095 1.097 1.0988 1.0988 1.095 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 22 17 17 22 8 8 8 10 10 14 9 9 9 11 11 15 6 6 6 12 12 16 7 7 7 13 13 17 6 6 6 18 18 27 7 7 7 19 19 29 8 8 8 20 20 31 9 9 9 21 21 33 6 6 6 35 35 36 7 7 7 38 38 39 1 1 4 2 2 5 10 10 10 41 41 42 11 11 11 44 44 45 12 12 12 47 47 48 13 13 13 50 50 51 3 3 4 4 4 4 5 5 5 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 53 53 22 54 54 10 14 23 14 23 23 11 15 24 15 24 24 12 16 25 16 25 25 13 17 26 17 26 26 18 27 28 27 28 28 19 29 30 29 30 30 20 31 32 31 32 32 21 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 4 8 8 5 9 9 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 4 5 5 124.0094 118.5217 117.3586 124.0112 118.5198 117.3588 112.189 109.833 107.2227 111.4022 108.0856 107.9112 112.1899 109.8326 107.2221 111.402 108.0855 107.9116 113.7402 109.1042 107.643 108.3052 107.553 110.485 113.7407 109.1047 107.6417 108.3037 107.5533 110.4866 112.2645 109.7477 110.1605 109.2541 109.7961 105.385 112.2646 109.7469 110.1608 109.2537 109.7962 105.3858 112.0011 109.1594 109.7579 110.054 109.6048 106.0896 112.0014 109.758 109.1589 109.6053 110.0539 106.0893 111.8069 110.8379 112.0348 106.9624 107.506 107.4369 112.035 111.8069 110.8378 107.5063 107.4366 106.9622 120.6311 125.9171 113.4068 120.6319 125.917 113.4061 111.7743 110.8048 111.9102 107.1137 107.6656 107.3298 110.8046 111.7741 111.9104 107.1135 107.3301 107.6658 112.3219 110.9525 111.7242 107.3146 107.5775 106.6638 111.7248 112.3219 110.9525 107.5774 106.6634 107.3145 124.4308 124.4333 111.1358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 53 53 16 16 53 53 22 22 54 54 17 17 54 54 10 10 10 14 14 14 23 23 23 8 8 8 14 14 14 23 23 23 8 8 8 10 10 10 23 23 23 11 11 11 15 15 15 24 24 24 9 9 9 15 15 15 24 24 24 9 9 9 11 11 11 24 24 24 6 6 6 16 16 16 25 25 25 6 6 12 12 25 25 7 7 7 17 17 17 26 26 26 7 7 13 13 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 22 22 22 22 17 17 17 17 22 22 22 22 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 1 8 1 8 3 5 3 5 2 9 2 9 3 4 3 4 12 16 25 12 16 25 12 16 25 18 27 28 18 27 28 18 27 28 35 36 37 35 36 37 35 36 37 13 17 26 13 17 26 13 17 26 19 29 30 19 29 30 19 29 30 38 39 40 38 39 40 38 39 40 20 31 32 20 31 32 20 31 32 1 4 1 4 1 4 21 33 34 21 33 34 21 33 34 2 5 2 5 2 5 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -17.1333 165.1673 166.7915 -10.908 -31.5547 148.4462 144.5627 -35.4365 -17.1317 165.1669 166.7922 -10.9092 -31.5203 148.4788 144.5978 -35.4031 -52.2129 68.8142 -171.2652 72.2626 -166.7102 -46.7897 -170.7312 -49.7041 70.2165 -160.9156 -39.2095 76.3902 75.4829 -162.811 -47.2113 -42.9081 78.7979 -165.6024 -60.8769 179.8802 59.884 64.053 -55.1899 -175.1861 -177.4514 63.3057 -56.6904 -52.2082 68.8178 -171.2602 72.2675 -166.7065 -46.7845 -170.7264 -49.7005 70.2215 -160.9179 -39.2129 76.3875 75.4805 -162.8144 -47.214 -42.9108 78.7942 -165.6054 59.882 -60.8795 179.8779 -175.1873 64.0512 -55.1914 -56.6916 -177.4532 63.3042 -167.2356 -45.1011 70.7825 71.2914 -166.574 -50.6905 -48.132 74.0026 -170.1139 -77.6052 99.9504 46.6825 -135.7619 164.2437 -18.2007 -167.2402 70.777 -45.1059 71.287 -50.6959 -166.5788 -48.1377 -170.1205 73.9966 -77.5754 99.9824 46.7122 -135.73 164.2739 -18.1684 61.07 -179.5399 -59.7857 -60.9175 58.4727 178.2268 -176.0302 -56.64 63.1141 -179.5413 61.069 -59.7868 58.4725 -60.9172 178.2269 -56.6411 -176.0308 63.1134 59.8493 179.9632 -61.1487 -61.7729 58.341 177.2292 -178.0812 -57.9673 60.9208 -61.1487 59.8495 179.9633 60.9215 -178.0803 -57.9666 177.2296 -61.7722 58.3416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 324 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 15644 LenP2D= 46658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.26D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00229 0.00230 0.00232 0.00240 0.00276 0.00337 0.00358 0.00394 0.00421 0.00426 0.00434 0.00440 0.00615 0.01093 0.01149 0.01182 0.01189 0.01198 0.01718 0.03217 0.03362 0.03403 0.03420 0.03492 0.03539 0.03565 0.03649 0.03960 0.04054 0.04576 0.04647 0.04683 0.04730 0.04787 0.04812 0.04832 0.04920 0.04957 0.05275 0.05314 0.05427 0.05430 0.05442 0.05465 0.05491 0.05495 0.05500 0.05543 0.05583 0.05586 0.05593 0.05595 0.05877 0.05973 0.08333 0.08367 0.08457 0.08525 0.12139 0.12204 0.12299 0.12377 0.14667 0.15582 0.15732 0.15973 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16009 0.16015 0.16036 0.16041 0.16174 0.16641 0.16980 0.17327 0.17329 0.17575 0.17796 0.17841 0.18457 0.19877 0.21912 0.21934 0.21977 0.22044 0.22508 0.24247 0.24907 0.24980 0.25011 0.25056 0.26002 0.27140 0.27269 0.28351 0.28399 0.28454 0.28884 0.29199 0.29305 0.29572 0.29788 0.29833 0.29878 0.30098 0.31471 0.31543 0.31598 0.31654 0.31788 0.32304 0.32445 0.32470 0.32776 0.32803 0.32930 0.32945 0.33089 0.33816 0.33874 0.33996 0.34011 0.34014 0.34024 0.34029 0.34048 0.34080 0.34130 0.34147 0.34168 0.34174 0.34248 0.34264 0.34310 0.34320 0.34438 0.37381 0.38286 0.39447 0.39980 0.43877 0.43879 0.81962 0.99044 1.02030 RFO step: Lambda=-1.64530613D-07. 1 2 0.00114996 0.00000073 0.00000041 0.00000015 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 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 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2.91321 2.10297 2.92685 2.91328 2.10297 2.91871 2.09114 2.09385 2.91871 2.09118 2.09384 2.91749 2.09092 2.08771 2.91757 2.08771 2.09093 2.08940 2.08698 2.09134 2.09133 2.08929 2.08697 2.09194 2.08841 2.08892 2.08842 2.09193 2.08895 2.09221 2.08808 2.08839 2.08837 2.09223 2.08807 2.21032 2.02514 2.04349 2.21017 2.02520 2.04359 1.96229 1.92783 1.86896 1.95875 1.86879 1.87161 1.96223 1.92812 1.86891 1.95853 1.86876 1.87169 1.99112 1.90989 1.86271 1.91943 1.88737 1.88998 1.99129 1.90987 1.86285 1.91926 1.88739 1.88983 1.97968 1.90652 1.90383 1.90400 1.90928 1.85650 1.97968 1.90657 1.90380 1.90384 1.90946 1.85647 1.97002 1.90341 1.89466 1.91192 1.90621 1.87521 1.96997 1.89474 1.90379 1.90621 1.91159 1.87513 1.94358 1.93671 1.94467 1.87606 1.88159 1.87819 1.94482 1.94336 1.93660 1.88167 1.87823 1.87612 2.14509 2.16303 1.97391 2.14499 2.16302 1.97401 1.93775 1.93244 1.95728 1.87637 1.88189 1.87480 1.93246 1.93763 1.95742 1.87636 1.87477 1.88188 1.94511 1.93416 1.93969 1.87904 1.88848 1.87461 1.93975 1.94499 1.93415 1.88852 1.87464 1.87906 2.18479 2.18480 1.91359 -0.14009 3.05148 3.10377 0.01215 -0.34286 2.79869 2.69552 -0.44612 -0.14011 3.05144 3.10364 0.01201 -0.34361 2.79802 2.69487 -0.44668 -0.91847 1.24000 -3.00178 1.28436 -2.84035 -0.79895 -2.96632 -0.80785 1.23355 -2.89641 -0.76852 1.25405 1.20074 -2.95455 -0.93199 -0.84846 1.27943 -2.98119 -1.13422 3.05984 0.96729 1.07059 -1.01854 -3.11108 3.11811 1.02898 -1.06356 -0.92059 1.23777 -3.00412 1.28213 -2.84269 -0.80140 -2.96833 -0.80997 1.23133 -2.89465 -0.76693 1.25560 1.20233 -2.95313 -0.93060 -0.84682 1.28090 -2.97975 0.96648 -1.13509 3.05911 -3.11192 1.06969 -1.01929 -1.06451 3.11710 1.02811 -2.91811 -0.78885 1.24923 1.21175 -2.94217 -0.90409 -0.84880 1.28047 -2.96464 -1.57109 1.51993 0.62903 -2.56314 2.68797 -0.50420 -2.91893 1.24839 -0.78985 1.21097 -0.90489 -2.94313 -0.84932 -2.96518 1.27977 -1.57210 1.51894 0.62810 -2.56405 2.68689 -0.50526 1.01632 3.09919 -1.09021 -1.11299 0.96989 3.06367 -3.13718 -1.05430 1.03948 3.09969 1.01690 -1.08963 0.97045 -1.11235 3.06431 -1.05371 -3.13651 1.04015 1.02615 3.11834 -1.08179 -1.09832 0.99388 3.07693 3.13543 -1.05556 1.02749 -1.08220 1.02574 3.11787 1.02714 3.13508 -1.05598 3.07630 -1.09895 0.99318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000017 0.004173 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.657258e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 16 17 22 16 22 53 17 22 54 8 10 14 23 9 11 15 24 12 16 25 13 17 26 18 27 28 19 29 30 20 31 32 21 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.2536 1.2536 1.2414 1.4236 1.4319 1.0239 1.4236 1.4319 1.0239 1.579 1.5541 1.5486 1.1137 1.579 1.5541 1.5486 1.1137 1.5488 1.5417 1.1129 1.5488 1.5417 1.1129 1.5445 1.1066 1.108 1.5446 1.1066 1.108 1.5439 1.1065 1.1048 1.5439 1.1048 1.1065 1.1057 1.1044 1.1067 1.1067 1.1056 1.1044 1.107 1.1051 1.1054 1.1051 1.107 1.1054 1.1072 1.105 1.1051 1.1051 1.1072 1.105 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 22 17 17 22 8 8 8 10 10 14 9 9 9 11 11 15 6 6 6 12 12 16 7 7 7 13 13 17 6 6 6 18 18 27 7 7 7 19 19 29 8 8 8 20 20 31 9 9 9 21 21 33 6 6 6 35 35 36 7 7 7 38 38 39 1 1 4 2 2 5 10 10 10 41 41 42 11 11 11 44 44 45 12 12 12 47 47 48 13 13 13 50 50 51 3 3 4 4 4 4 5 5 5 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 53 53 22 54 54 10 14 23 14 23 23 11 15 24 15 24 24 12 16 25 16 25 25 13 17 26 17 26 26 18 27 28 27 28 28 19 29 30 29 30 30 20 31 32 31 32 32 21 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 4 8 8 5 9 9 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 4 5 5 126.6425 116.0262 117.0872 126.6335 116.0295 117.0934 112.4281 110.4536 107.0771 112.2379 107.0737 107.2376 112.4277 110.4731 107.0727 112.2235 107.0727 107.2379 114.0832 109.4401 106.7229 109.964 108.1455 108.2824 114.0964 109.4424 106.7288 109.9536 108.1471 108.2688 113.437 109.2207 109.0824 109.0828 109.3967 106.3794 113.4358 109.2256 109.0794 109.0738 109.4073 106.3771 112.8746 109.0639 108.5509 109.5397 109.2178 107.4441 112.8702 108.5563 109.0859 109.2151 109.5237 107.4401 111.3555 110.9657 111.4199 107.4954 107.807 107.6115 111.4294 111.3436 110.9581 107.8126 107.6134 107.4986 122.9031 123.9315 113.1004 122.8961 123.9325 113.1042 111.0231 110.7193 112.147 107.5096 107.8244 107.4172 110.7211 111.0165 112.1548 107.5091 107.4157 107.8231 111.4451 110.8227 111.1279 107.6626 108.2009 107.4135 111.1274 111.4375 110.8234 108.2034 107.4171 107.6642 125.1794 125.18 109.6405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 53 53 16 16 53 53 22 22 54 54 17 17 54 54 10 10 10 14 14 14 23 23 23 8 8 8 14 14 14 23 23 23 8 8 8 10 10 10 23 23 23 11 11 11 15 15 15 24 24 24 9 9 9 15 15 15 24 24 24 9 9 9 11 11 11 24 24 24 6 6 6 16 16 16 25 25 25 6 6 12 12 25 25 7 7 7 17 17 17 26 26 26 7 7 13 13 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 22 22 22 22 17 17 17 17 22 22 22 22 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 1 8 1 8 3 5 3 5 2 9 2 9 3 4 3 4 12 16 25 12 16 25 12 16 25 18 27 28 18 27 28 18 27 28 35 36 37 35 36 37 35 36 37 13 17 26 13 17 26 13 17 26 19 29 30 19 29 30 19 29 30 38 39 40 38 39 40 38 39 40 20 31 32 20 31 32 20 31 32 1 4 1 4 1 4 21 33 34 21 33 34 21 33 34 2 5 2 5 2 5 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -8.0199 174.8091 177.8573 0.6864 -19.6354 160.4043 154.4325 -25.5277 -8.0475 174.8272 177.8233 0.6979 -19.633 160.3272 154.4412 -25.5986 -52.6575 71.0083 -172.0297 73.5639 -162.7703 -45.8083 -169.9848 -46.319 70.643 -165.8676 -43.963 71.9252 68.8801 -169.2153 -53.3271 -48.5383 73.3663 -170.7455 -65.0095 175.2877 55.3954 61.3184 -58.3844 -178.2767 178.639 58.9363 -60.956 -52.7121 70.9514 -172.0982 73.5053 -162.8312 -45.8808 -170.0352 -46.3717 70.5786 -165.7779 -43.8821 72.0043 68.9554 -169.1489 -53.2624 -48.4547 73.441 -170.6725 55.3401 -65.0702 175.236 -178.3282 61.2614 -58.4323 -61.0167 178.573 58.8792 -167.2467 -45.2501 71.5272 69.3707 -168.6327 -51.8555 -48.6814 73.3152 -169.9076 -90.0514 87.0859 36.007 -146.8557 153.9745 -28.8883 -167.2932 71.4832 -45.3043 69.3196 -51.904 -168.6916 -48.7113 -169.9349 73.2776 -90.0864 87.0043 35.9831 -146.9261 153.9386 -28.9706 58.2037 177.5431 -62.4919 -63.7776 55.5617 175.5267 -179.7638 -60.4244 59.5406 177.5782 58.2425 -62.4522 55.5979 -63.7377 175.5675 -60.3863 -179.7219 59.5833 58.7997 178.6773 -61.9678 -62.9288 56.9488 176.3037 179.6468 -60.4757 58.8792 -61.9842 58.7812 178.6562 58.8649 179.6303 -60.4947 176.2737 -62.961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.05360 -0.61749 0.35465 -0.44419 0.35918 0.12482 0.18283 0.32905 0.11693 0.15550 0.06681 -0.01689 -0.46065 -0.07700 -0.05889 0.14256 -0.30825 -0.01083 0.19811 -0.02028 -0.25972 -0.33449 0.12302 -0.25564 0.23914 0.08797 0.18665 -0.06579 -0.20971 -0.04865 0.07795 -0.09440 -0.11824 -0.17529 -0.07821 -0.24747 -0.27353 0.12517 0.13091 -0.04467 0.13460 0.16814 -0.22636 0.38954 0.10524 -0.03680 -0.03441 -0.04643 -0.11047 0.14049 0.01387 -0.04691 -0.42084 0.09508 -0.24032 -0.18885 -0.38442 -0.28121 0.33937 0.11989 -0.00007 -0.04874 0.16342 -0.23380 0.23181 0.04601 -0.27750 -0.06839 -0.02656 -0.00544 0.10032 -0.08048 -0.06410 -0.13729 -0.08526 0.07992 0.11996 0.03112 -0.07925 0.07993 0.23344 0.15404 0.15308 0.23409 0.00005 -0.09868 0.10543 -0.14574 0.21785 0.07355 0.13454 -0.26963 -0.00323 0.22121 0.26393 -0.50137 0.24795 -0.29081 0.79217 -0.06960 -0.21466 -0.33688 0.55617 -0.09857 1.75540 0.99668 0.11466 -0.94092 -1.56631 0.55859 0.31344 0.10918 0.01207 0.00693 -0.06373 -0.04858 -0.56485 0.00605 -0.35145 -0.37687 0.45255 0.16986 0.35333 -0.12703 0.01780 -0.25551 0.23787 0.38058 0.08496 0.10354 0.37442 0.13166 0.02366 0.09340 0.15267 0.21105 0.35749 0.19139 0.28116 -0.09162 -0.23179 -0.04223 0.06188 -0.23371 -0.03824 -0.04279 -0.12275 -0.02244 -0.32002 0.05697 -0.21784 -0.31494 0.01560 0.01070 -0.12029 0.11505 -0.16485 -0.03015 0.27831 -0.39452 -0.27898 -0.33455 0.12522 0.02783 0.01449 -0.02901 0.03126 -0.01721 -0.02212 -0.02323 0.00662 -0.00440 0.01184 -0.01541 -0.01689 0.01752 -0.00328 0.00464 -0.00577 -0.01489 0.01238 0.00856 -0.02782 -0.02262 0.01052 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.0285 0.0351 -7.1607 7.1609 -125.8813 -136.5304 -149.2105 -10.1790 -0.0952 0.0595 11.3261 0.6770 -12.0031 -10.1790 -0.0952 0.0595 2.3541 -2.3847 6.2196 0.9498 -0.6355 -7.9673 0.9258 -0.6607 9.0618 -13.6243 -12306.1082 -1802.2243 -1838.2845 -111.7680 19.0588 -25.0131 0.0954 21.0400 0.4666 -2408.6228 -2452.9883 -603.7814 0.4007 7.2124 -42.7843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:18,19,20,21,14,15,10,11,12,13,6,7,8,9,16,17,22,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:15.3,16.3,17.3,20.1,21.1,22.1/rA:54O1O1O1NNCCCCCCCCCCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s7;s8;s9;s6;s7;s1s4s8;s2s5s9;s10;s11;s12;s13;s3s4s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3966612 0.1028140 0.1021065 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= 272 272 272 272 272 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 15715 LenP2D= 47010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.40D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 272 272 272 272 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1000.13903934149 -999.848684017076 0.290355324417 -1000.60395412290 -0.755270105826 -1000.75831154499 -0.154357422093 -1000.79616196768 -0.037850422687 -1000.88347050464 -0.087308536957 -1000.88811030868 -0.004639804041 -1000.88842002843 -0.000309719751 -1000.88846380821 -0.000043779781 -1000.88828551839 0.000178289825 -1000.88828595789 -0.000000439505 -1000.88828650776 -0.000000549865 -1000.88828659799 -0.000000090229 -1000.88828666363 -0.000000065649 -1000.88828666629 -0.000000002651 -1000.88828666635 -0.000000000066 -1000.88828666637 -0.000000000021 -1000.88828667 17 9.967280696559e+02 -6.093793801149e+03 2.215219000400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12201615e-02 1.37969284e-02 -2.81724307e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018977799 -0.045206038 0.054355842 0.019433920 0.044652581 0.054656060 0.000271905 -0.000329938 0.068836269 0.003082028 -0.002946036 -0.001136157 -0.003082635 0.002949951 -0.001078310 0.002815609 -0.000886318 -0.001912416 -0.002869658 0.000899590 -0.001860838 0.000461115 0.003833528 0.000144854 -0.000417339 -0.003832415 0.000115486 0.002826837 -0.003422019 0.009801555 -0.002762898 0.003340969 0.009855909 -0.009499193 -0.003682294 -0.000484763 0.009475607 0.003672538 -0.000548357 -0.002086533 -0.001658418 -0.004758854 0.002039596 0.001710570 -0.004767296 0.029780164 0.046935463 -0.050952582 -0.030211905 -0.046408814 -0.051187454 -0.004252876 -0.004123317 0.000017226 0.004255655 0.004113240 0.000024736 -0.000535492 0.002302116 0.006912956 0.000584269 -0.002379254 0.006900599 -0.000273879 0.000328081 -0.069042908 -0.003953617 0.000664487 0.001556595 0.003968262 -0.000688819 0.001517741 0.000516971 -0.005078290 0.003431786 -0.000489088 0.005049364 0.003486404 -0.001255360 0.000776484 -0.004238124 -0.000627429 0.001761735 -0.001306806 0.001219787 -0.000732556 -0.004266895 0.000619160 -0.001745516 -0.001320469 0.001037233 0.001118567 0.000745479 0.002848033 0.001811031 -0.002461331 -0.002849402 -0.001785047 -0.002449608 -0.001028220 -0.001125089 0.000744216 -0.004115226 0.002170918 0.002870608 -0.001625542 -0.002889251 -0.003958981 0.004977562 0.005155436 -0.003514897 -0.005006736 -0.005116216 -0.003527782 0.004149285 -0.002201128 0.002830617 0.001601464 0.002932597 -0.003931995 0.006672699 -0.001917286 -0.001143165 -0.003414846 -0.004229022 0.001831095 -0.003043829 0.001153742 -0.005986466 0.003431813 0.004206368 0.001848713 -0.006677204 0.001935772 -0.001073078 0.002998200 -0.001105143 -0.006042456 0.002123666 0.005102072 -0.005396254 -0.004042803 0.002139175 0.003159784 0.003650039 -0.001866184 0.002310121 -0.003632507 0.001857780 0.002342577 -0.002168029 -0.005049372 -0.005431445 0.004064399 -0.002172177 0.003106896 -0.000398413 0.000814831 0.000192891 0.000393179 -0.000813028 0.000182671 0.069042908 0.014336074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.90537020904 -1000.90541154234 -0.000041333300 -1000.90541113513 0.000000407214 -1000.90541170474 -0.000000569613 -1000.90541176512 -0.000000060382 -1000.90541177234 -0.000000007219 -1000.90541177353 -0.000000001193 -1000.90541177357 -0.000000000033 -1000.90541177360 -0.000000000032 -1000.90541177 9 9.957829351883e+02 -6.069330685656e+03 2.203415582970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760363 -18.754527 -18.754521 -14.058643 -14.058636 -10.056226 -10.019965 -10.019963 -9.924937 -9.924925 -9.921096 -9.921083 -9.897296 -9.897293 -9.895312 -9.895309 -9.892678 -9.892669 -9.886177 -9.886160 -9.883067 -9.883047 -0.994883 -0.967613 -0.958810 -0.882323 -0.846561 -0.759795 -0.756905 -0.704843 -0.702996 -0.669478 -0.661111 -0.656116 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2.146154 2.126588 2.591173 1.957317 2.290917 1.881187 1.777242 1.905418 2.322906 2.143091 2.031457 2.002754 2.139384 2.311305 2.308161 2.458715 2.572303 2.360271 2.639444 2.365718 2.592008 3.001987 2.654408 2.776453 2.841918 2.862677 2.995967 3.053840 3.022887 3.191761 3.196477 2.857645 2.843113 3.032069 2.951749 2.807183 2.843051 2.816165 2.918029 2.666700 2.678761 2.873931 2.852372 2.624155 2.729591 2.935787 2.821956 2.651859 2.718725 2.602363 2.577380 2.614679 2.775056 2.657734 2.628147 2.839927 2.683442 2.745165 2.737197 2.746443 2.680730 2.669759 2.659601 2.671707 3.102197 2.620433 2.594604 2.863971 2.809272 3.009237 2.845033 2.953021 2.834793 3.178673 3.343167 3.552531 5.097447 5.192467 5.184073 57.394836 57.411181 57.410263 57.407435 57.406247 57.408847 57.408454 57.398355 57.397156 57.393951 57.391118 57.384581 57.386517 57.391578 57.389598 57.379771 57.383691 80.073862 80.075194 105.846559 105.842600 105.842606 9.957829351883D+02 PT6334.100S 2018-01-22T08:44:01.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13244 0.85919 0.97526 0.83079 1.31542 1.03862 1.05931 0.41867 0.27591 0.25206 1.13244 0.85919 0.97526 0.83078 1.31490 1.03774 1.06070 0.41817 0.27758 0.25086 1.13248 0.85916 0.98195 0.82841 1.29161 1.03328 1.07831 0.39579 0.33986 0.17552 1.15924 0.83102 0.82765 0.74303 0.96049 1.12286 1.01499 0.13784 0.44261 0.25759 1.15924 0.83102 0.82766 0.74303 0.96080 1.12449 1.01304 0.13812 0.44558 0.25429 1.17436 0.81406 0.72410 0.57118 0.88022 0.86999 0.85569 0.09370 0.00660 0.03449 1.17436 0.81406 0.72410 0.57119 0.88052 0.86983 0.85554 0.09455 0.00677 0.03346 1.17431 0.81396 0.72017 0.64064 0.87508 0.88052 0.87752 0.09946 0.06281 0.04539 1.17431 0.81396 0.72017 0.64062 0.87539 0.88056 0.87716 0.10028 0.06205 0.04537 1.17425 0.81424 0.72144 0.62967 0.90297 0.86599 0.90362 0.16736 0.06494 0.15113 1.17425 0.81424 0.72143 0.62968 0.90259 0.86583 0.90416 0.16689 0.06414 0.15242 1.17426 0.81422 0.72230 0.63215 0.87806 0.89969 0.89131 0.14649 0.12454 0.13584 1.17426 0.81422 0.72230 0.63215 0.87772 0.89886 0.89247 0.14622 0.12280 0.13784 1.17422 0.81426 0.72554 0.69275 0.91029 0.91027 0.90228 0.20802 0.21346 0.19518 1.17422 0.81426 0.72554 0.69275 0.91058 0.91071 0.90156 0.20853 0.21422 0.19391 1.17456 0.81386 0.79245 0.28571 0.86169 0.79884 0.82115 0.04562 0.10268 0.08262 1.17456 0.81386 0.79245 0.28572 0.86101 0.79705 0.82362 0.04542 0.10377 0.08171 1.17422 0.81431 0.72464 0.68671 0.92237 0.89476 0.90416 0.23567 0.17599 0.19778 1.17422 0.81431 0.72464 0.68672 0.92240 0.89427 0.90462 0.23586 0.17499 0.19859 1.17420 0.81431 0.72346 0.69418 0.92262 0.89084 0.91192 0.22914 0.16575 0.19353 1.17420 0.81431 0.72346 0.69418 0.92272 0.89043 0.91225 0.22934 0.16504 0.19403 1.17445 0.81431 0.79006 0.16463 0.84608 0.78137 0.87206 0.09591 0.13759 0.05418 0.51429 0.29955 0.51429 0.29953 0.51211 0.29558 0.51211 0.29560 0.50922 0.23079 0.51543 0.27870 0.50921 0.23077 0.51543 0.27870 0.51524 0.28186 0.51019 0.24005 0.51019 0.24004 0.51523 0.28185 0.51479 0.26696 0.51438 0.25989 0.51642 0.27185 0.51642 0.27186 0.51479 0.26696 0.51438 0.25989 0.51516 0.27284 0.51407 0.26019 0.51652 0.27333 0.51407 0.26019 0.51516 0.27284 0.51652 0.27333 0.51550 0.27995 0.51387 0.26342 0.51278 0.24276 0.51278 0.24276 0.51550 0.27995 0.51386 0.26342 0.49296 0.19627 0.49296 0.19627 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.157656 -0.157627 -0.116361 -0.497324 -0.497264 -0.024384 -0.024375 -0.189856 -0.189872 -0.395605 -0.395634 -0.418851 -0.418847 -0.746264 -0.746268 0.220842 0.220855 -0.730604 -0.730605 -0.719951 -0.719949 0.269370 0.186166 0.186179 0.192315 0.192292 0.259999 0.205864 0.260023 0.205863 0.202908 0.249756 0.249763 0.202917 0.218254 0.225727 0.211730 0.211728 0.218253 0.225729 0.211997 0.225734 0.210147 0.225733 0.212004 0.210145 0.204557 0.222715 0.244463 0.244462 0.204559 0.222720 0.310764 0.310762 0.00000 -10.05623 -10.01997 -10.01996 -9.92494 -9.92492 -9.92110 -9.92108 -9.89730 -9.89729 -9.89531 -9.89531 -9.89268 -9.89267 -9.88618 -9.88616 -9.88307 -9.88305 -0.99488 -0.96761 -0.95881 -0.88232 -0.84656 -0.75979 -0.75691 -0.70484 -0.70300 -0.66948 -0.66111 -0.65612 -0.63685 -0.61072 -0.57637 -0.57142 -0.56122 -0.54192 -0.54026 -0.53503 -0.52481 -0.50160 -0.49058 -0.45723 -0.45119 -0.42507 -0.41975 -0.41432 -0.41421 -0.40081 -0.38951 -0.38760 -0.38317 -0.37996 -0.37887 -0.37297 -0.37215 -0.36110 -0.35478 -0.34843 -0.34550 -0.34427 -0.33870 -0.33866 -0.33445 -0.32674 -0.32373 -0.31889 -0.31885 -0.30922 -0.30873 -0.29380 -0.29342 -0.28820 -0.28753 -0.28060 -0.28012 -0.27814 -0.27806 -0.25801 -0.25533 -0.24097 -0.21828 -0.20201 -0.08124 -0.04470 -0.00380 0.01282 0.05625 0.07434 0.07502 0.08183 0.08390 0.08456 0.09522 0.09988 0.10185 0.10259 0.11030 0.11446 0.11779 0.12158 0.12769 0.12900 0.13512 0.13702 0.13710 0.14066 0.14474 0.14753 0.15235 0.15290 0.16287 0.16621 0.16706 0.16896 0.17029 0.17213 0.17948 0.18132 0.18164 0.18431 0.19302 0.19603 0.19804 0.19830 0.20031 0.20666 0.21628 0.21995 0.22175 0.22470 0.22854 0.23731 0.23783 0.24183 0.24795 0.25610 0.26164 0.26408 0.26520 0.27033 0.27431 0.27852 0.28494 0.28543 0.29291 0.29871 0.30644 0.31037 0.31547 0.32246 0.32398 0.32597 0.33049 0.34002 0.35068 0.35677 0.36361 0.36425 0.37162 0.39202 0.39415 0.40636 0.41125 0.41565 0.42630 0.44241 0.44649 0.44994 0.45288 0.46056 0.46806 0.47372 0.47617 0.48184 0.48992 0.49108 0.49791 0.50667 0.51904 0.53198 0.53245 0.54110 0.54797 0.56144 0.57411 0.57929 0.58794 0.61840 0.61889 0.64327 0.65234 0.68306 0.69954 0.70437 0.72626 0.74898 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13254 0.85911 0.97919 0.85525 1.29371 1.01417 1.06369 0.41525 0.34036 0.22957 1.13254 0.85911 0.97918 0.85528 1.29272 1.01321 1.06565 0.41442 0.34131 0.22946 1.13257 0.85908 0.98628 0.84774 1.29158 1.03566 1.03874 0.40231 0.35446 0.19153 1.15922 0.83104 0.82825 0.74021 0.96901 1.14030 0.99630 0.13743 0.47076 0.20667 1.15922 0.83104 0.82823 0.74025 0.96907 1.14171 0.99484 0.13754 0.47329 0.20415 1.17439 0.81406 0.72395 0.57909 0.88542 0.85766 0.84545 0.11016 0.00996 0.02153 1.17439 0.81406 0.72395 0.57906 0.88573 0.85726 0.84553 0.11087 0.00960 0.02099 1.17434 0.81395 0.71961 0.65291 0.87630 0.87590 0.86557 0.11782 0.04917 0.04636 1.17434 0.81395 0.71961 0.65294 0.87668 0.87599 0.86508 0.11843 0.04893 0.04612 1.17428 0.81425 0.72215 0.63131 0.89552 0.85976 0.90543 0.16208 0.05999 0.16113 1.17428 0.81425 0.72215 0.63135 0.89531 0.85941 0.90599 0.16192 0.05903 0.16228 1.17427 0.81423 0.72244 0.63907 0.87008 0.88059 0.91190 0.14490 0.09601 0.16350 1.17427 0.81423 0.72244 0.63908 0.86981 0.87986 0.91288 0.14474 0.09475 0.16502 1.17425 0.81429 0.72404 0.70316 0.91122 0.91283 0.88020 0.21792 0.22683 0.16957 1.17425 0.81429 0.72405 0.70314 0.91144 0.91330 0.87954 0.21837 0.22752 0.16840 1.17461 0.81392 0.79100 0.29565 0.84262 0.74455 0.86743 0.05256 0.14426 0.04664 1.17461 0.81392 0.79100 0.29569 0.84209 0.74300 0.86950 0.05222 0.14506 0.04612 1.17425 0.81434 0.72303 0.69794 0.91653 0.87976 0.90575 0.23147 0.16248 0.21238 1.17425 0.81434 0.72304 0.69792 0.91657 0.87925 0.90621 0.23165 0.16154 0.21318 1.17424 0.81434 0.72249 0.70242 0.91885 0.87415 0.91244 0.23313 0.15405 0.20388 1.17424 0.81434 0.72249 0.70241 0.91892 0.87369 0.91282 0.23320 0.15333 0.20451 1.17449 0.81435 0.79217 0.14277 0.83506 0.78196 0.86582 0.10897 0.14112 0.03627 0.51677 0.30172 0.51678 0.30185 0.51451 0.30113 0.51451 0.30108 0.51252 0.23794 0.51462 0.27808 0.51252 0.23795 0.51462 0.27812 0.51532 0.28327 0.51138 0.23848 0.51139 0.23851 0.51531 0.28322 0.51084 0.27233 0.51123 0.26270 0.51164 0.28405 0.51163 0.28401 0.51086 0.27228 0.51123 0.26276 0.51074 0.28341 0.51043 0.26499 0.51247 0.27600 0.51043 0.26498 0.51074 0.28341 0.51247 0.27600 0.51101 0.29155 0.51064 0.26914 0.50977 0.24692 0.50977 0.24683 0.51101 0.29157 0.51065 0.26915 0.49488 0.19898 0.49488 0.19897 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.182844 -0.182872 -0.139965 -0.479180 -0.479339 -0.021671 -0.021442 -0.191916 -0.192058 -0.385910 -0.385973 -0.416980 -0.417075 -0.734318 -0.734295 0.226764 0.226803 -0.717938 -0.717938 -0.709990 -0.709938 0.307022 0.181505 0.181376 0.184359 0.184416 0.249540 0.207296 0.249534 0.207263 0.201412 0.250136 0.250101 0.201470 0.216832 0.226068 0.204316 0.204357 0.216857 0.226006 0.205848 0.224577 0.211526 0.224591 0.205843 0.211530 0.197443 0.220221 0.243318 0.243400 0.197421 0.220204 0.306137 0.306150 0.00000 -1.28612013e-02 1.86745706e-02 -3.43584597e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0327 0.0475 -8.7330 8.7332 -129.0419 -134.0915 -157.1821 -5.6299 -0.0839 0.1136 11.0633 6.0137 -17.0769 -5.6299 -0.0839 0.1136 2.0933 -2.0704 -46.2046 0.9195 -0.4011 -38.1150 1.0534 -0.3803 5.8208 -7.2727 -11634.4456 -2113.0342 -1925.4135 43.4322 17.7016 113.1078 -0.7961 20.5905 0.0914 -2298.6880 -2399.9449 -640.5644 0.5951 6.4424 24.5486 0 -1000.9054118 6.821E-9 2.696E-5 8.225272,4.4710033,-12.6962753,-4.1856931,-0.0623559,0.0844397 C01 [X(C17H32N2O3)] -0.0128612 0.0186746 -3.435846 @ 0.000026778 0.000010269 -0.000101523 -0.000022138 -0.000046077 -0.000086825 -0.000007303 -0.000032869 -0.000120708 -0.000053320 -0.000015738 -0.000006504 0.000021487 -0.000047738 0.000002643 0.000014321 0.000004524 -0.000000832 -0.000020717 0.000003192 0.000005967 0.000029801 -0.000001389 0.000011963 -0.000027609 -0.000025973 0.000021608 0.000010700 -0.000001935 -0.000029769 -0.000013327 -0.000000498 -0.000029970 -0.000014596 0.000044515 0.000014953 0.000007345 -0.000037958 0.000006092 0.000016538 -0.000020639 0.000022363 -0.000014386 0.000015339 0.000028541 -0.000032963 -0.000003890 0.000086265 0.000052058 0.000100026 0.000050344 0.000016970 0.000022028 -0.000004434 -0.000017821 -0.000023753 -0.000004622 0.000019531 -0.000023887 -0.000035516 -0.000022438 0.000029474 -0.000045084 0.000020940 0.000080159 0.000123569 0.000001835 -0.000008394 -0.000006927 0.000001012 0.000008666 -0.000004500 -0.000015690 0.000002849 0.000011022 0.000018726 -0.000006958 0.000009428 -0.000021180 -0.000005655 0.000027511 0.000011744 -0.000008209 0.000013807 0.000016598 0.000003806 0.000030245 -0.000012329 0.000009191 0.000013176 -0.000003952 -0.000016962 -0.000016493 -0.000002614 0.000007701 0.000002395 0.000003120 -0.000003286 0.000002612 0.000008148 0.000011571 -0.000014615 -0.000011436 0.000001458 -0.000007181 -0.000010805 -0.000008504 -0.000003469 0.000001625 0.000000502 -0.000001003 -0.000001588 -0.000001776 0.000001097 0.000013392 -0.000005179 -0.000004497 0.000012547 0.000008902 -0.000003188 -0.000012894 0.000001403 0.000002861 0.000002174 -0.000000537 0.000000434 -0.000000077 0.000008883 -0.000006644 -0.000002493 -0.000000278 0.000001520 0.000013317 -0.000002566 0.000003167 0.000001439 -0.000009184 -0.000006934 -0.000011206 -0.000009558 0.000010986 0.000002464 -0.000005428 0.000000200 -0.000003411 0.000012662 0.000015416 0.000002489 -0.000019820 0.000022690 0.000011070 0.000009149 0.000014565 -0.000001769 0.000006120 0.000003798 0.000010156 -0.000001233 -0.000010772 -0.000010259 -0.000006514 -0.000009232 280.19349999999986 AuxInfo=1/0/N:18,19,20,21,14,15,10,11,12,13,6,7,8,9,16,17,22,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:15.3,16.3,17.3,20.1,21.1,22.1/rA:54O1O1O1NNCCCCCCCCCCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s7;s8;s9;s6;s7;s1s4s8;s2s5s9;s10;s11;s12;s13;s3s4s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000240723 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C17H32N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:18,19,20,21,14,15,10,11,12,13,6,7,8,9,16,17,22,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:15.3,16.3,17.3,20.1,21.1,22.1/rA:54O1O1O1NNCCCCCCCCCCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s7;s8;s9;s6;s7;s1s4s8;s2s5s9;s10;s11;s12;s13;s3s4s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14961.inp" -scrdir="/scratch/" chk=000240723-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 000240723 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000033 0.057772 0.023558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.619467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1869.2267286178 284 656 284 86 86 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 54 54 54 1.00e+00 60 F C17H32N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:18,19,20,21,14,15,10,11,12,13,6,7,8,9,16,17,22,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:15.3,16.3,17.3,20.1,21.1,22.1/rA:54O1O1O1NNCCCCCCCCCCC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s6;s7;s8;s9;s6;s7;s1s4s8;s2s5s9;s10;s11;s12;s13;s3s4s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3966612 0.1028140 0.1021065 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= 19306 NPrTT= 95824 LenC2= 15715 LenP2D= 47010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.40D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 271 271 272 272 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1000.14229947034 -999.484516552176 0.657782918168 -1000.48927763567 -1.004761083496 -1000.88471774683 -0.395440111155 -1000.89790080405 -0.013183057227 -1000.90471451887 -0.006813714819 -1000.90500828502 -0.000293766145 -1000.90505477439 -0.000046489375 -1000.90506021683 -0.000005442442 -1000.90540491434 -0.000344697508 -1000.90540506623 -0.000000151884 -1000.90540513487 -0.000000068642 -1000.90540546902 -0.000000334151 -1000.90540550305 -0.000000034031 -1000.90540550367 -0.000000000616 -1000.90540550389 -0.000000000227 -1000.90540550389 0.000000000005 -1000.90540550 17 9.957829533535e+02 -6.069330637830e+03 2.203415550355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769619. IVT= 264514 IEndB= 264514 NGot= 939524096 MDV= 120328898 LenX= 120328898 LenY= 120247801 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= 40470 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830520766. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 2.51D+02 8.28D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.36D+02 2.48D+00. 162 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 2.08D-01 6.84D-02. 162 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 7.94D-05 8.55D-04. 70 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 5.60D-09 6.83D-06. 5 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 4.47D-13 6.50D-08. 1 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.25D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 724 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.447 1.539 189.788 -0.003 0.058 199.036 358.416 -3.246 278.868 0.013 0.454 376.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5385.500S 2018-01-22T09:06:46.000+01:00 -18.76036 -18.75453 -18.75452 -14.05864 -14.05864 -10.05623 -10.01997 -10.01996 -9.92494 -9.92493 -9.92109 -9.92108 -9.89730 -9.89730 -9.89531 -9.89531 -9.89268 -9.89267 -9.88618 -9.88616 -9.88307 -9.88305 -0.99488 -0.96761 -0.95881 -0.88232 -0.84656 -0.75979 -0.75690 -0.70484 -0.70300 -0.66948 -0.66111 -0.65612 -0.63685 -0.61072 -0.57636 -0.57142 -0.56122 -0.54192 -0.54026 -0.53503 -0.52480 -0.50160 -0.49058 -0.45724 -0.45119 -0.42507 -0.41975 -0.41431 -0.41421 -0.40081 -0.38951 -0.38760 -0.38317 -0.37996 -0.37887 -0.37297 -0.37215 -0.36110 -0.35478 -0.34843 -0.34550 -0.34427 -0.33870 -0.33866 -0.33445 -0.32674 -0.32373 -0.31889 -0.31885 -0.30922 -0.30873 -0.29380 -0.29342 -0.28820 -0.28753 -0.28060 -0.28012 -0.27814 -0.27806 -0.25801 -0.25533 -0.24097 -0.21828 -0.20201 -0.08124 -0.04470 -0.00380 0.01282 0.05625 0.07434 0.07502 0.08183 0.08390 0.08456 0.09522 0.09989 0.10185 0.10259 0.11030 0.11446 0.11779 0.12158 0.12769 0.12900 0.13511 0.13702 0.13710 0.14066 0.14474 0.14753 0.15235 0.15290 0.16287 0.16620 0.16705 0.16896 0.17029 0.17213 0.17947 0.18132 0.18164 0.18430 0.19302 0.19603 0.19804 0.19830 0.20031 0.20666 0.21629 0.21994 0.22175 0.22470 0.22854 0.23731 0.23783 0.24184 0.24794 0.25609 0.26163 0.26408 0.26520 0.27033 0.27431 0.27852 0.28494 0.28543 0.29291 0.29871 0.30643 0.31037 0.31546 0.32247 0.32397 0.32597 0.33049 0.34002 0.35069 0.35677 0.36361 0.36424 0.37161 0.39202 0.39415 0.40636 0.41125 0.41564 0.42630 0.44242 0.44649 0.44994 0.45288 0.46057 0.46806 0.47372 0.47617 0.48184 0.48993 0.49108 0.49791 0.50666 0.51905 0.53197 0.53245 0.54110 0.54795 0.56144 0.57411 0.57929 0.58794 0.61839 0.61887 0.64327 0.65235 0.68305 0.69953 0.70437 0.72625 0.74898 0.76060 0.76427 0.77709 0.80526 0.82058 0.82655 0.83234 0.85215 0.87349 0.88815 0.89788 0.89801 0.90742 0.90788 0.92245 0.95749 0.97770 0.98246 0.99170 0.99751 1.00483 1.01733 1.02798 1.02954 1.04296 1.04458 1.05977 1.06266 1.07041 1.08467 1.08824 1.09154 1.09718 1.10029 1.10608 1.11415 1.12671 1.12689 1.14554 1.14909 1.16206 1.17291 1.18720 1.20428 1.20528 1.22336 1.22532 1.23128 1.24896 1.25106 1.32327 1.32348 1.35703 1.36109 1.39087 1.39159 1.41069 1.46935 1.49758 1.65665 1.75049 1.75843 22.38052 22.41382 22.42289 22.53491 22.53654 22.57705 22.57765 22.60865 22.60878 22.65386 22.65544 22.66467 22.66667 22.67778 22.68007 22.68535 22.68789 31.44077 31.48532 41.52462 41.56457 41.56562 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.182822 -0.182841 -0.139965 -0.479148 -0.479299 -0.021512 -0.021293 -0.191991 -0.192128 -0.385897 -0.385988 -0.417004 -0.417102 -0.734335 -0.734307 0.226701 0.226722 -0.717981 -0.717969 -0.709955 -0.709898 0.307000 0.181472 0.181348 0.184369 0.184426 0.249533 0.207284 0.249532 0.207259 0.201421 0.250140 0.250109 0.201479 0.216827 0.226063 0.204314 0.204354 0.216850 0.226002 0.205860 0.224582 0.211536 0.224594 0.205853 0.211539 0.197440 0.220218 0.243316 0.243396 0.197416 0.220198 0.306134 0.306147 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 N N C C C C C C C C C C C C C C C C C -0.182822 -0.182841 -0.139965 -0.173015 -0.173153 0.159960 0.160056 -0.007622 -0.007702 0.070919 0.070803 0.034557 0.034486 -0.087131 -0.087101 0.226701 0.226722 -0.076003 -0.075983 -0.048982 -0.048887 0.307000 0.00000 -7.85738417e-05 1.65826787e-02 3.43580248e+00 2.50446897e+02 1.53894312e+00 1.89788282e+02 -2.97772020e-03 5.83896903e-02 1.99035651e+02 -3.6793 -1.6747 -0.0008 -0.0005 0.0002 8.4070 20.9121 24.5819 25.2440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0409 20.8597 24.1465 45.1399 46.9599 57.6778 62.3434 63.6974 72.4799 75.7223 88.2481 93.1864 125.9608 140.4132 146.4573 160.7490 184.7246 185.7168 195.0893 201.2671 203.6469 218.9678 229.6600 236.0496 245.2286 251.8266 282.8875 289.9353 301.2206 313.6710 321.4194 336.0741 346.0847 374.3526 405.3952 423.5915 441.3518 545.9369 571.1007 585.0811 612.2459 613.3981 657.2999 662.0887 712.5316 716.3133 742.0767 766.3418 766.8443 794.0596 806.2110 814.9046 828.2459 871.4955 890.2429 902.0322 936.4145 940.4747 955.1653 958.0395 966.3055 966.6906 989.0368 990.1675 1041.0405 1041.9205 1047.8110 1048.6737 1051.5062 1054.8915 1084.7321 1098.3780 1099.4468 1125.7437 1128.3254 1129.6957 1143.2726 1162.0688 1166.3077 1173.1824 1174.2047 1236.5186 1236.9831 1265.6411 1266.2763 1273.6602 1273.8994 1303.9273 1304.3027 1327.8530 1328.5659 1338.7191 1339.2414 1351.5205 1351.6429 1363.3203 1363.4376 1384.5469 1384.5770 1392.3564 1392.8869 1394.6577 1394.7627 1408.9256 1428.3017 1458.8399 1459.0369 1467.7641 1467.8363 1473.3200 1473.3872 1476.0854 1476.1677 1483.1046 1483.2443 1486.3137 1486.3993 1487.7908 1488.1541 1488.8058 1488.8950 1640.0941 1650.9332 1711.4450 2929.2173 2929.2722 2944.1492 2944.3940 2974.3995 2974.4495 2974.6518 2974.6939 2976.6941 2976.8177 2983.0571 2983.1975 3003.2766 3003.4545 3036.3405 3036.5441 3053.2397 3053.2536 3064.7801 3064.9358 3070.4938 3070.5911 3074.8823 3074.9593 3075.8188 3075.8738 3080.8003 3080.9578 3083.5786 3083.7503 3509.6028 3515.9445 3.7480 4.2672 3.6991 8.0173 2.9336 2.1671 2.2231 3.4397 3.1170 3.2038 2.4297 2.3627 3.7173 3.4004 3.1649 3.4549 3.0539 1.5044 1.2449 1.1635 1.6129 1.5900 2.3841 1.5022 1.5782 2.0987 2.1401 2.4033 2.9384 3.2193 3.6135 3.9800 3.2299 3.2747 2.6602 2.3707 3.6455 4.1822 3.5088 4.2390 1.1232 1.1765 2.7038 3.9190 4.3190 3.2060 2.5423 1.5186 1.4804 1.8621 1.8413 1.7109 2.1191 1.9974 2.9447 2.1234 2.0406 1.8536 2.8949 3.8212 1.2096 1.2328 1.9030 1.9187 2.6992 2.7919 1.7266 1.6364 1.9421 2.0298 2.4418 1.6983 1.9471 2.8837 2.1301 2.2624 2.8481 2.9312 2.3885 2.1251 2.2094 1.2796 1.2867 1.2559 1.2548 1.2156 1.2155 1.2238 1.2245 1.3118 1.3100 1.4516 1.4546 1.4289 1.4290 1.4373 1.4340 1.2194 1.2194 1.2169 1.2083 1.2034 1.2025 1.6958 1.9078 1.0748 1.0751 1.0546 1.0542 1.0453 1.0454 1.0491 1.0495 1.0671 1.0680 1.0606 1.0598 1.0456 1.0453 1.0496 1.0491 5.0249 6.5342 10.1829 1.0818 1.0818 1.0830 1.0831 1.0363 1.0363 1.0368 1.0369 1.0367 1.0367 1.0609 1.0609 1.0610 1.0610 1.1002 1.1002 1.0985 1.0984 1.0993 1.0993 1.0994 1.0994 1.0993 1.0994 1.0993 1.0993 1.0983 1.0983 1.1010 1.1010 1.0771 1.0763 0.0009 0.0011 0.0013 0.0096 0.0038 0.0042 0.0051 0.0082 0.0096 0.0108 0.0111 0.0121 0.0347 0.0395 0.0400 0.0526 0.0614 0.0306 0.0279 0.0278 0.0394 0.0449 0.0741 0.0493 0.0559 0.0784 0.1009 0.1190 0.1571 0.1866 0.2199 0.2649 0.2279 0.2704 0.2576 0.2506 0.4184 0.7344 0.6743 0.8550 0.2481 0.2608 0.6883 1.0122 1.2919 0.9692 0.8249 0.5255 0.5129 0.6918 0.7051 0.6694 0.8565 0.8938 1.3750 1.0180 1.0543 0.9660 1.5561 2.0664 0.6654 0.6787 1.0968 1.1083 1.7236 1.7858 1.1169 1.0603 1.2652 1.3308 1.6928 1.2071 1.3867 2.1531 1.5978 1.7012 2.1933 2.3322 1.9143 1.7233 1.7948 1.1528 1.1600 1.1853 1.1854 1.1619 1.1622 1.2259 1.2273 1.3628 1.3623 1.5328 1.5371 1.5378 1.5381 1.5739 1.5707 1.3772 1.3773 1.3900 1.3811 1.3791 1.3783 1.9834 2.2931 1.3476 1.3485 1.3386 1.3382 1.3369 1.3371 1.3467 1.3474 1.3829 1.3844 1.3805 1.3795 1.3636 1.3639 1.3707 1.3702 7.9637 10.4930 17.5731 5.4687 5.4691 5.5311 5.5321 5.4016 5.4021 5.4055 5.4058 5.4123 5.4128 5.5622 5.5628 5.6386 5.6391 5.9763 5.9769 6.0334 6.0333 6.0834 6.0841 6.1069 6.1071 6.1241 6.1246 6.1275 6.1280 6.1420 6.1424 6.1681 6.1686 7.8165 7.8393 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