Gaussian 09 GINC-KIMIK2123 CBGUSER 000087662 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:26,25,23,24,21,22,8,9,19,20,17,18,6,7,13,14,16,15,12,11,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:50OOONN2CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s1s4s5;s1;s5s11;s2s8;s3s9;s11;s12;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s17;s18;s19;s20;s2;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26202.inp" -scrdir="/scratch/" chk=000087662.chk nprocshared=8 mem=31GB #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 000087662 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 10 11 13 43 14 44 6 7 10 10 12 8 27 28 9 29 30 13 31 32 14 33 34 12 15 16 35 36 37 38 17 18 19 20 21 39 22 40 23 41 24 42 25 45 25 46 26 47 26 48 49 50 1.3453 1.3621 1.4215 0.9725 1.4216 0.9724 1.4659 1.4434 1.3905 1.2904 1.3713 1.5242 1.0973 1.0972 1.5243 1.0977 1.0972 1.524 1.0979 1.0976 1.5242 1.0977 1.0979 1.3727 1.4343 1.4299 1.0945 1.0946 1.0945 1.0946 1.3992 1.3991 1.398 1.3979 1.3948 1.0823 1.395 1.0876 1.3948 1.0877 1.3949 1.0877 1.3949 1.0862 1.3948 1.086 1.3947 1.0862 1.3949 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 14 6 6 7 10 4 4 4 8 8 27 4 4 4 9 9 29 6 6 6 13 13 31 7 7 7 14 14 33 1 1 4 1 1 12 5 5 11 2 2 2 8 8 35 3 3 3 9 9 37 11 11 17 12 12 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 2 3 4 4 4 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 43 44 7 10 10 12 8 27 28 27 28 28 9 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 4 5 5 12 15 15 11 16 16 8 35 36 35 36 36 9 37 38 37 38 38 17 18 18 19 20 20 21 39 39 22 40 40 23 41 41 24 42 42 25 45 45 25 46 46 26 47 47 26 48 48 22 49 49 24 50 50 102.0698 107.0336 107.0328 117.2403 120.5754 122.1836 101.7855 110.9442 110.3707 109.9183 110.0865 109.5789 105.8142 110.9344 110.0131 111.48 108.9897 110.2111 105.0273 112.9248 110.1485 110.3165 109.0273 109.0766 105.0368 112.9169 110.3505 110.2176 109.0558 108.9397 105.0495 114.2093 118.1887 127.602 107.9306 115.8428 136.2267 110.0254 124.0588 125.9158 108.7748 108.6455 108.5765 110.8454 110.8415 109.0991 108.7693 108.6503 108.5701 110.8568 110.8311 109.1051 120.2627 120.3293 119.408 120.2081 120.2072 119.5848 120.2937 122.5487 117.1238 120.2905 121.2954 118.4126 120.2087 120.7529 119.0385 120.1959 120.789 119.015 120.0036 120.0337 119.9609 120.0029 120.0138 119.9833 120.0 120.0067 119.9933 120.0064 120.0036 119.99 120.0013 120.0002 119.9984 120.0042 120.0034 119.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 43 43 43 44 44 44 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 12 12 10 10 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 1 1 15 15 1 1 12 12 5 5 11 11 11 11 18 18 11 11 17 17 12 12 20 20 12 12 19 19 15 15 39 39 15 15 40 40 16 16 41 41 16 16 42 42 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 11 11 13 13 13 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 4 5 12 15 8 35 36 9 37 38 8 27 28 8 27 28 9 29 30 9 29 30 1 5 1 5 1 4 11 16 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 2 35 36 2 35 36 2 35 36 3 37 38 3 37 38 3 37 38 5 16 5 16 17 18 17 18 19 20 19 20 21 39 21 39 22 40 22 40 23 41 23 41 24 42 24 42 25 45 25 45 25 46 25 46 26 47 26 47 26 48 26 48 22 49 22 49 21 49 21 49 24 50 24 50 23 50 23 50 179.9998 0.0031 -0.0058 179.9942 -179.9985 -59.2435 59.2923 179.9737 -59.258 59.2842 90.1781 -147.5194 -31.1764 -89.5226 32.7798 149.1228 90.7704 -29.9016 -145.9968 -89.534 149.794 33.6988 179.6873 -0.3163 0.0017 179.998 0.0009 -179.9953 -0.0047 -179.9999 -179.916 57.928 -57.5731 57.6165 -64.5396 179.9593 -58.3622 179.4817 63.9806 -179.916 -57.5806 57.9963 -58.6402 63.6952 179.2721 56.1239 178.4593 -65.9639 -179.2577 61.3512 -59.9537 -56.4746 -175.8658 62.8294 57.7077 -61.6834 177.0117 -179.2565 61.3432 -59.97 57.6859 -61.7145 176.9724 -56.4537 -175.8541 62.8328 0.0069 -179.998 -179.9931 0.002 -150.006 30.0278 29.994 -149.9722 -89.9989 89.9871 90.0066 -90.0073 -179.9525 2.2252 0.0139 -177.8083 179.9578 0.4031 -0.0087 -179.5634 -179.9865 -0.0127 0.0274 -179.9988 179.9936 -0.1347 -0.0202 179.8514 -0.0119 -179.5259 177.9256 -1.5884 0.0013 -179.9145 179.5687 -0.3471 -0.0211 179.9768 -179.9954 0.0026 0.0069 179.9893 -179.8671 0.1154 0.0044 -179.8947 179.5188 -0.3803 0.0009 179.9 179.9167 -0.1842 0.0076 -179.9968 -179.9903 0.0052 -0.0005 -179.9961 -179.983 0.0215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 17245 LenP2D= 52325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.77D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00340 0.00432 0.00443 0.00447 0.00550 0.00788 0.01094 0.01177 0.01318 0.01419 0.01788 0.01848 0.02011 0.02039 0.02112 0.02115 0.02129 0.02136 0.02143 0.02149 0.02153 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02174 0.02256 0.02353 0.02546 0.02867 0.03651 0.03707 0.03740 0.04229 0.04260 0.04903 0.04935 0.05344 0.05458 0.05505 0.05507 0.05944 0.05988 0.08177 0.08226 0.09538 0.09654 0.10977 0.11369 0.12016 0.12093 0.12856 0.12954 0.13523 0.13527 0.15648 0.15987 0.15992 0.15998 0.15999 0.16000 0.16001 0.16001 0.16009 0.16033 0.16082 0.16475 0.21814 0.21928 0.21951 0.21961 0.21985 0.21991 0.22002 0.22022 0.22083 0.22225 0.22892 0.23564 0.24139 0.24544 0.24972 0.24991 0.25026 0.25592 0.25635 0.29343 0.29946 0.29970 0.30178 0.30303 0.33585 0.33919 0.33927 0.33938 0.33945 0.33980 0.33987 0.34068 0.34113 0.34285 0.34291 0.34297 0.34890 0.35087 0.35135 0.35223 0.35261 0.35267 0.35271 0.35274 0.35293 0.35375 0.35898 0.36912 0.38687 0.39999 0.41299 0.41741 0.42129 0.42195 0.42233 0.42326 0.42862 0.44937 0.46019 0.46029 0.46207 0.46234 0.46478 0.46517 0.46543 0.47494 0.48119 0.52591 0.52883 0.52886 0.54799 0.57306 0.66594 RFO step: Lambda=-5.27449451D-08. 1 2 0.00123160 0.00000077 0.00000051 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 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 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 2.66494 2.73865 2.78209 1.87148 2.78091 1.87150 2.79244 2.78881 2.58211 2.52356 2.69258 2.92286 2.08788 2.09329 2.92512 2.09318 2.08818 2.89355 2.08709 2.09166 2.89392 2.09086 2.08754 2.64261 2.76127 2.78860 2.10407 2.10114 2.10369 2.10195 2.69403 2.69502 2.68782 2.68801 2.66315 2.06811 2.66416 2.06862 2.66553 2.06898 2.66532 2.06812 2.67519 2.07092 2.67347 2.07106 2.67453 2.07104 2.67366 2.07107 2.07022 2.07079 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2.66555 2.06898 2.66531 2.06813 2.67518 2.07093 2.67350 2.07107 2.67451 2.07104 2.67367 2.07108 2.07021 2.07079 1.82096 1.91067 1.91175 2.09640 2.06569 2.12076 1.83707 1.96777 1.88300 1.88222 1.91738 1.92650 1.88449 1.97193 1.87837 1.89749 1.92164 1.91853 1.87283 1.95032 1.90725 1.92649 1.90516 1.89370 1.87944 1.95073 1.92329 1.91301 1.89596 1.90428 1.87488 2.05704 1.98598 2.24008 1.85754 2.00445 2.41869 1.92244 2.07094 2.28905 1.86127 1.93080 1.93752 1.92445 1.91999 1.89011 1.86048 1.93277 1.93660 1.92361 1.92163 1.88909 2.12147 2.09494 2.06623 2.13675 2.07461 2.07087 2.10470 2.08952 2.08873 2.10689 2.07853 2.09775 2.10396 2.09121 2.08772 2.10591 2.06651 2.11074 2.10461 2.08401 2.09446 2.10215 2.08672 2.09430 2.10136 2.08693 2.09484 2.09962 2.08935 2.09421 2.08156 2.10044 2.10115 2.08427 2.09869 2.10017 3.13999 0.01103 -0.02968 3.05027 3.07811 -1.11212 0.98676 3.10467 -1.08595 1.01235 1.53976 -2.62302 -0.59157 -1.57448 0.54593 2.57737 1.56551 -0.55969 -2.58294 -1.60432 2.55367 0.53042 -3.09641 0.03044 0.07294 -3.08340 0.01195 -3.11541 -0.03168 3.07300 3.13449 1.02408 -1.03967 1.03370 -1.07670 -3.14046 -1.04250 3.13028 1.06652 -3.12424 -1.01428 1.04548 -1.02359 1.08637 -3.13706 1.03602 -3.13720 -1.07745 3.07990 0.98286 -1.10064 -1.09166 3.09448 1.01098 0.95190 -1.14514 3.05454 3.10732 1.00885 -1.07390 0.98154 -1.11693 3.08351 -1.05734 3.12737 1.04463 0.03853 -3.06004 -3.01846 0.16615 -2.63498 0.47042 0.41718 -2.76061 -2.62338 0.47056 0.47219 -2.71706 3.12801 0.00971 0.02203 -3.09626 -3.12265 0.02180 -0.01612 3.12833 3.11990 0.00421 0.02587 -3.08983 -3.12467 0.00952 -0.02892 3.10528 -0.01141 -3.13780 3.10690 -0.01949 -0.00053 -3.13746 3.13818 0.00125 -0.00544 -3.13480 3.11031 -0.01906 0.01151 -3.13354 -3.12250 0.01563 -0.00559 -3.13912 3.12071 -0.01282 0.01153 -3.13812 -3.13475 -0.00122 -0.01242 3.14020 3.11690 -0.01367 0.00939 3.13995 -3.12873 0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000009 0.005623 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.493586e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 10 11 13 43 14 44 6 7 10 10 12 8 27 28 9 29 30 13 31 32 14 33 34 12 15 16 35 36 37 38 17 18 19 20 21 39 22 40 23 41 24 42 25 45 25 46 26 47 26 48 49 50 1.4102 1.4492 1.4722 0.9903 1.4716 0.9904 1.4777 1.4758 1.3664 1.3354 1.4249 1.5467 1.1049 1.1077 1.5479 1.1077 1.105 1.5312 1.1044 1.1069 1.5314 1.1064 1.1047 1.3984 1.4612 1.4757 1.1134 1.1119 1.1132 1.1123 1.4256 1.4261 1.4223 1.4224 1.4093 1.0944 1.4098 1.0947 1.4105 1.0949 1.4104 1.0944 1.4157 1.0959 1.4147 1.096 1.4153 1.0959 1.4148 1.096 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 13 14 6 6 7 10 4 4 4 8 8 27 4 4 4 9 9 29 6 6 6 13 13 31 7 7 7 14 14 33 1 1 4 1 1 12 5 5 11 2 2 2 8 8 35 3 3 3 9 9 37 11 11 17 12 12 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 2 3 4 4 4 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 43 44 7 10 10 12 8 27 28 27 28 28 9 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 4 5 5 12 15 15 11 16 16 8 35 36 35 36 36 9 37 38 37 38 38 17 18 18 19 20 20 21 39 39 22 40 40 23 41 41 24 42 42 25 45 45 25 46 46 26 47 47 26 48 48 22 49 49 24 50 50 104.3317 109.47 109.5333 120.1126 118.3536 121.5149 105.2565 112.7404 107.8931 107.8386 109.8585 110.3816 107.9756 112.9813 107.6233 108.714 110.1027 109.9263 107.3069 111.7468 109.2761 110.374 109.1571 108.5059 107.6852 111.7697 110.1954 109.6082 108.6276 109.1092 107.4218 117.8619 113.7891 128.3439 106.427 114.8362 138.5917 110.151 118.6484 131.1572 106.642 110.6237 111.0109 110.2638 110.0075 108.299 106.5966 110.7356 110.9603 110.2136 110.1021 108.2405 121.5555 120.0277 118.3855 122.4252 118.8661 118.6539 120.5905 119.7198 119.6762 120.7176 119.0924 120.1898 120.5469 119.818 119.6184 120.6588 118.404 120.9358 120.5851 119.4085 120.0007 120.4432 119.5609 119.9953 120.3988 119.5736 120.0239 120.2994 119.7094 119.9909 119.2657 120.3444 120.3883 119.42 120.2437 120.3333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 43 43 43 44 44 44 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 12 12 10 10 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 1 1 15 15 1 1 12 12 5 5 11 11 11 11 18 18 11 11 17 17 12 12 20 20 12 12 19 19 15 15 39 39 15 15 40 40 16 16 41 41 16 16 42 42 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 11 11 13 13 13 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 4 5 12 15 8 35 36 9 37 38 8 27 28 8 27 28 9 29 30 9 29 30 1 5 1 5 1 4 11 16 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 2 35 36 2 35 36 2 35 36 3 37 38 3 37 38 3 37 38 5 16 5 16 17 18 17 18 19 20 19 20 21 39 21 39 22 40 22 40 23 41 23 41 24 42 24 42 25 45 25 45 25 46 25 46 26 47 26 47 26 48 26 48 22 49 22 49 21 49 21 49 24 50 24 50 23 50 23 179.9017 0.6585 -1.7157 174.7308 176.3348 -63.7491 56.5105 177.7979 -62.3113 57.9155 88.3012 -150.2072 -33.8111 -90.1377 31.3539 147.75 89.6398 -32.1253 -148.0489 -91.9717 146.2632 30.3396 -177.376 1.7411 4.2081 -176.6748 0.6587 -178.4883 -1.8008 176.0683 179.6069 58.6902 -59.5512 59.2368 -61.6799 -179.9214 -59.725 179.3583 61.1168 -178.9869 -58.0979 59.9167 -58.6283 62.2606 -179.7248 59.3828 -179.7282 -61.7136 176.4846 56.3364 -63.0448 -62.5296 177.3222 57.941 54.5618 -65.5864 175.0324 178.0153 57.7877 -61.5491 56.2193 -64.0083 176.6548 -60.5992 179.1732 59.8364 2.2088 -175.3073 -172.9128 9.5711 -150.9745 26.9581 23.8686 -158.1988 -150.3737 26.8979 26.969 -155.7594 179.227 0.5661 1.2615 -177.3994 -178.92 1.2412 -0.9225 179.2388 178.7635 0.2551 1.4863 -177.022 -179.0347 0.5359 -1.659 177.9115 -0.6533 -179.784 178.0082 -1.1225 -0.0308 -179.7644 179.8062 0.0726 -0.3149 -179.6132 178.1963 -1.1019 0.6591 -179.5375 -178.9006 0.9029 -0.3204 -179.8587 178.8051 -0.7332 0.6607 -179.8012 -179.6068 -0.0688 -0.7106 179.9236 178.5845 -0.7813 0.5393 179.9045 -179.2636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:26,25,23,24,21,22,8,9,19,20,17,18,6,7,13,14,16,15,12,11,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:50OOONN2CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s1s4s5;s1;s5s11;s2s8;s3s9;s11;s12;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s17;s18;s19;s20;s2;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.700307 0.000000 5.338635 8.822926 0.000000 2.297304 4.858863 4.840682 0.000000 2.261660 5.571132 6.708700 2.405950 0.000000 3.663326 3.767299 5.566340 1.465900 2.933406 0.000000 2.711034 5.564800 3.767421 1.443446 3.703917 2.483835 0.000000 4.418627 2.395404 6.709691 2.463624 3.568300 1.524208 3.289578 0.000000 3.344832 6.712963 2.395495 2.445270 4.448678 3.293328 1.524308 4.454791 0.000000 1.345286 5.570339 5.575343 1.390539 1.290433 2.481171 2.480988 3.289248 3.290991 0.000000 1.362062 7.384098 6.497342 3.406233 2.248105 4.583410 4.052396 5.249299 4.612394 2.105068 0.000000 2.211544 6.782764 7.220095 3.438708 1.371253 4.241367 4.493787 4.830576 5.138062 2.066008 1.372750 0.000000 5.861092 1.421511 7.714771 3.829802 4.693882 2.540792 4.628938 1.524047 5.604493 4.644964 6.610582 6.009600 0.000000 4.439989 7.710424 1.421566 3.809139 5.873282 4.627837 2.540891 5.597917 1.524206 4.649849 5.718595 6.447644 6.709890 0.000000 2.369753 8.698252 6.946797 4.643926 3.672097 5.928011 4.998057 6.573918 5.410338 3.455437 1.434333 2.604858 7.980843 6.262719 0.000000 3.597720 7.556537 8.550176 4.787539 2.474138 5.396111 5.911446 5.869672 6.520304 3.453193 2.496418 1.429944 6.875553 7.845153 3.251485 0.000000 3.605518 9.414499 8.337340 5.798565 4.458384 6.988894 6.260164 7.469009 6.781547 4.527267 2.457212 3.189953 8.826885 7.633944 1.399196 3.274410 0.000000 2.806335 9.456797 6.237289 5.025864 4.618176 6.425901 5.014226 7.211423 5.135525 4.088512 2.457940 3.762430 8.665771 5.703862 1.399089 4.541859 2.416126 0.000000 4.456988 8.509844 8.917840 5.598054 3.341778 6.129309 6.720180 6.807642 7.068298 4.318628 3.366161 2.451650 7.702465 8.412128 3.923739 1.397958 3.925711 5.031221 0.000000 4.456928 7.656171 9.655938 5.597950 3.341605 6.126452 6.720115 6.278355 7.539204 4.318502 3.366077 2.451552 7.218861 8.825976 3.923654 1.397857 3.534268 5.313443 2.416166 0.000000 4.751240 10.728734 9.017337 7.016532 5.830020 8.276934 7.309920 8.771304 7.725855 5.806444 3.735418 4.566639 10.162505 8.398947 2.423230 4.566351 1.394783 2.789795 5.026973 4.727848 0.000000 4.177492 10.765987 7.120999 6.392967 5.953246 7.807562 6.276162 8.553172 6.330570 5.471414 3.736020 4.983507 10.023029 6.693463 2.423253 5.546077 2.789764 1.394961 5.930716 6.172052 2.415936 0.000000 5.798417 9.441707 10.290315 6.932871 4.605144 7.370750 8.090269 7.943165 8.460639 5.658748 4.633967 3.729270 8.724512 9.805607 4.999051 2.421172 4.673794 6.125950 1.394838 2.789928 5.582803 6.844793 0.000000 5.798411 8.680191 10.936166 6.932793 4.604981 7.368351 8.090249 7.494522 8.857830 5.658656 4.633942 3.729183 8.300657 10.162890 4.999056 2.421018 4.350305 6.359844 2.789659 1.394941 5.315178 7.055016 2.415907 0.000000 4.979983 11.346476 8.480057 7.270158 6.463070 8.635074 7.316783 9.253170 7.532094 6.199601 4.232428 5.308872 10.702813 7.987814 2.798095 5.556109 2.415957 2.416030 5.928901 5.929099 1.394874 1.394790 6.608437 6.608726 0.000000 6.363911 9.518861 11.221615 7.511741 5.121106 7.917616 8.694647 8.246490 9.264505 6.221371 5.152125 4.225522 8.994561 10.602290 5.457813 2.795578 4.858135 6.715220 2.415822 2.416130 5.714755 7.358741 1.394714 1.394876 6.923398 0.000000 3.937024 4.073696 6.131129 2.114884 2.636935 1.097289 3.350419 2.162419 3.918895 2.636211 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3.097575 4.916419 4.312735 2.162009 6.286403 6.229861 5.157605 6.992603 7.024496 6.564429 4.879771 8.308678 8.334314 7.515794 6.102209 8.917580 7.326379 2.523389 3.099460 3.687723 4.188880 0.000000 4.790858 2.585257 6.560102 2.786948 4.283066 2.193055 3.176136 1.106858 4.457607 3.748937 5.802861 5.535087 2.155363 5.330507 7.020177 6.618949 7.974091 7.512081 7.973201 6.540762 9.195557 8.797394 9.048343 7.817598 9.575414 8.988547 3.104345 2.546844 2.567747 3.707138 1.785404 0.000000 4.185797 6.573475 2.599536 2.777300 4.838473 3.188660 2.191511 4.464747 1.106437 3.775628 5.481875 5.758168 5.364237 2.156805 6.441408 7.063785 7.826185 6.257445 7.956791 7.662199 8.840066 7.491928 9.230194 8.979281 8.704928 9.698446 3.730875 2.594311 2.548249 3.104012 5.178606 4.458180 0.000000 3.011098 7.485966 2.642875 2.781275 4.336119 3.843983 2.182659 5.142439 1.104678 3.186863 4.241549 4.851362 6.326105 2.161738 4.952539 6.207021 6.373428 4.583418 6.897769 7.085998 7.268016 5.769160 8.244545 8.403697 7.021650 8.926006 4.241794 3.733529 3.101070 2.530929 5.538247 5.189297 1.782250 0.000000 6.441770 2.135858 7.439884 4.158370 5.318471 2.773244 4.809316 2.182941 5.565906 5.137774 7.334793 6.736592 1.113425 6.569032 8.718477 7.557519 9.695088 9.283001 8.904421 7.203980 11.016595 10.656261 9.797092 8.285378 11.463599 9.530879 3.103852 2.568365 4.282331 5.684638 3.090555 2.535926 5.044418 6.274611 0.000000 6.115140 2.139515 8.319850 4.186394 4.445859 2.822832 5.284660 2.178496 6.174878 4.720431 6.681360 5.800135 1.111877 7.421022 8.116765 6.338312 8.914574 8.921736 7.695651 5.746828 10.295838 10.301926 8.425144 6.696133 10.935425 7.995642 2.610442 3.197410 5.062035 6.033681 2.488813 3.082070 5.770256 6.635021 1.803714 0.000000 5.224622 7.390006 2.136563 4.158738 6.480724 4.796000 2.785224 5.533406 2.182322 5.199850 6.661227 7.269574 6.552189 1.113226 7.311541 8.712625 8.667375 6.828931 9.612438 9.381988 9.467004 7.823066 10.972767 10.772486 9.102373 11.508556 5.681681 4.270791 2.567015 3.125556 6.229887 5.002460 2.526070 3.090193 6.208242 7.280957 0.000000 4.354742 8.259116 2.138665 4.187700 6.132062 5.281315 2.813510 6.134372 2.180201 4.809123 5.693397 6.586368 7.398512 1.112304 6.045287 8.043071 7.389398 5.332154 8.757311 8.933025 8.022465 6.184778 10.158729 10.310944 7.505537 10.872404 6.047648 5.066662 3.164893 2.602162 6.574460 5.713453 3.084923 2.502404 7.277887 8.015617 1.803233 0.000000 4.085596 9.303263 9.359224 6.122072 4.396549 7.113800 6.799799 7.493930 7.526156 4.806732 2.748723 3.060451 8.722598 8.502347 2.185648 2.964715 1.094396 3.444166 2.737004 4.016944 2.170476 3.918363 3.651230 4.685641 3.441227 4.537128 6.926784 8.064765 7.652622 6.233238 6.719631 7.900571 8.223522 6.917564 9.524498 8.571720 9.206852 8.073858 0.000000 2.514228 9.305148 5.492623 4.602771 4.624648 6.030652 4.403347 6.964081 4.403870 3.874666 2.707346 4.048359 8.397692 4.916111 2.179521 5.184386 3.440426 1.094669 5.343489 6.480401 3.915893 2.176695 6.705927 7.641918 3.443539 7.746322 6.229094 6.499688 5.425233 3.752097 6.778252 7.053943 5.319346 3.597172 8.760974 8.578270 5.849868 4.332114 4.348761 0.000000 4.319018 9.573141 9.082068 6.097234 4.098366 6.897378 6.987509 7.651376 7.344346 4.765813 2.960324 2.773807 8.689619 8.526903 2.946748 2.184133 2.756760 4.019414 1.094860 3.441647 3.710569 4.726808 2.171365 3.918530 4.604285 3.440338 6.392259 7.730769 7.966342 6.748034 7.053494 8.302115 7.797334 6.548951 9.363072 8.309654 9.357274 8.340881 2.521376 4.622117 0.000000 4.621086 5.916727 9.424859 4.761079 2.552424 4.701411 6.151498 4.748564 7.096043 3.838447 4.019749 2.675827 5.318339 8.512437 5.177709 2.168421 5.353936 6.474385 3.431760 1.094404 6.720295 7.641538 3.915824 2.184964 7.757287 3.447548 4.060308 5.736260 6.669225 6.280465 3.917951 5.636641 7.236370 6.875920 6.236959 4.740383 8.909688 8.640943 4.638470 6.701569 4.337548 0.000000 7.760951 0.990342 9.624562 5.783841 6.364971 4.554008 6.545401 3.283206 7.614097 6.474117 8.421495 7.660421 2.029814 8.583300 9.770279 8.230023 10.492538 10.547143 9.638096 7.542589 11.821572 11.868603 10.340507 8.424984 12.466815 9.803680 4.762644 4.764523 5.969065 7.178811 3.551720 3.520720 7.277348 8.291314 2.431626 2.392470 8.166326 9.126505 10.117843 10.217684 10.282961 6.458318 0.000000 6.271031 9.600719 0.990354 5.786352 7.792836 6.555231 4.555727 7.600458 3.283409 6.550842 7.554833 8.337482 8.596771 2.030016 7.939823 9.725480 9.333549 7.124066 10.355965 10.608431 9.928473 7.894333 11.717239 11.941748 9.292032 12.458763 7.208312 5.987268 4.756857 4.764031 8.258959 7.246561 3.527315 3.544695 8.196561 9.170054 2.424508 2.400596 10.053389 6.039878 9.888133 10.331677 10.343712 0.000000 5.832987 11.587861 10.477885 8.114491 6.721404 9.285913 8.483259 9.716485 9.037323 6.880003 4.685851 5.390815 11.038619 9.731028 3.450354 5.349225 2.168812 3.917031 4.730011 6.432299 1.095885 3.437457 5.347994 6.896339 2.180930 6.418231 9.202165 10.156508 9.365201 7.726243 8.990122 9.980279 9.875932 8.333718 11.796794 10.972929 10.513105 9.085524 2.489302 5.011678 4.142764 7.115872 12.445553 11.018952 0.000000 4.869731 11.590318 7.243492 7.045083 6.882217 8.491710 6.719601 9.316772 6.672277 6.271790 4.670446 6.017366 10.787966 6.827556 3.453476 6.846080 3.920354 2.170999 6.605679 8.210360 3.437700 1.095956 7.776877 9.177105 2.180109 8.992339 8.699294 8.972135 7.653706 5.907997 9.035812 9.324117 7.638658 5.887755 11.194568 10.984751 7.745332 6.010159 5.014247 2.500984 5.689079 8.612942 12.528658 7.543531 4.347111 0.000000 6.658538 10.854839 11.446913 8.158063 5.871077 8.684996 9.229947 9.278453 9.647879 6.848299 5.291846 4.708704 10.071003 10.915175 5.308701 3.449073 4.692638 6.417634 2.171779 3.917511 5.346224 6.910274 1.095947 3.438845 6.441407 2.180915 7.992475 9.565674 10.141389 9.068584 8.569982 10.064610 9.979560 8.888641 10.829624 9.483166 11.709525 10.791247 4.073478 7.096306 2.492603 5.011501 11.428317 12.287385 5.294133 7.877766 0.000000 6.877555 7.831050 11.742309 7.232636 4.934518 7.084350 8.634027 7.091690 9.480745 6.256874 5.967426 4.667812 7.372927 10.925148 6.822197 3.450993 6.578293 8.200833 3.920060 2.173159 7.758083 9.172306 3.438787 1.095962 8.986095 2.180157 6.300280 8.056629 9.176719 8.746184 6.261241 8.023742 9.567519 9.152937 8.289085 6.592958 11.375937 11.046381 5.646700 8.616650 5.014394 2.516276 8.166084 12.669012 7.853412 10.210776 4.347519 0.000000 6.145914 12.598160 9.619588 8.501388 7.714007 9.869217 8.471066 10.496703 8.714469 7.466835 5.411615 6.536637 11.938202 9.064787 3.950643 6.920301 3.446049 3.444902 6.373927 8.203513 2.184309 2.183955 7.235426 8.886591 1.095514 8.459131 9.947551 10.551549 9.385593 7.616328 9.974335 10.597726 9.657810 7.946644 12.530673 12.021887 9.924226 8.263172 4.344558 4.349615 5.505579 8.791941 13.519562 9.981800 2.517087 2.516816 7.134053 9.908670 0.000000 7.675195 10.147027 12.618782 8.627503 6.200935 8.778251 9.920448 9.070037 10.557606 7.441314 6.450788 5.420353 9.547846 11.955237 6.875799 3.945416 6.321255 8.181959 3.444929 3.444207 7.202301 8.878978 2.183163 2.183705 8.449430 1.095814 7.974301 9.718329 10.658838 9.902541 8.271758 9.967613 10.742048 9.991739 10.400109 8.798818 12.590752 11.963199 5.424257 8.778273 4.344046 4.356341 10.553502 13.523348 7.093386 9.911183 2.515642 2.516090 9.216334 0.000000 0.1885271 0.1300798 0.0842970 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= 290 290 291 291 291 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 17068 LenP2D= 51498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.70D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 289 289 289 290 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1147.77758088005 -1147.88050997641 -0.102929096362 -1148.18735008280 -0.306840106388 -1148.20183136009 -0.014481277284 -1148.23059820165 -0.028766841564 -1148.23454590309 -0.003947701444 -1148.23484133799 -0.000295434893 -1148.23486559344 -0.000024255455 -1148.23468715509 0.000178438355 -1148.23468690377 0.000000251318 -1148.23468770431 -0.000000800542 -1148.23468787420 -0.000000169883 -1148.23468791214 -0.000000037949 -1148.23468791265 -0.000000000502 -1148.23468791281 -0.000000000166 -1148.23468791271 0.000000000100 -1148.23468791 16 1.144658471210e+03 -7.151313663014e+03 2.621465733147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296705. IVT= 307554 IEndB= 307554 NGot= 4160749568 MDV= 3028204524 LenX= 3028204524 LenY= 3028109219 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04962883e+00 -3.57550587e-01 8.89036939e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019232103 -0.031451564 0.006428642 0.002867300 0.004262820 0.030520046 0.002776752 -0.004178237 -0.030340721 0.010452373 0.015709106 -0.003612974 -0.001794699 0.040476655 -0.012114492 0.005616428 0.004634858 -0.000952287 -0.002902484 -0.012524336 0.003621295 -0.001629540 0.008002122 0.006880512 -0.001581931 -0.010429607 -0.006637523 -0.113608718 -0.006999008 0.001357229 0.048490688 -0.006794040 0.003649482 0.020919757 -0.013046613 0.006418398 0.005754796 -0.011146161 -0.010843172 0.004311818 0.011827689 0.010078816 0.001040213 0.009792947 -0.002709433 0.011565498 0.010920872 -0.004481041 0.014897915 0.003238715 0.007321195 -0.007217626 -0.014221230 -0.003140624 0.000053612 -0.002311998 -0.010411098 0.000703747 0.004979362 0.009549279 0.006364917 0.002840912 0.001898865 -0.003961705 -0.007385792 -0.001376829 0.004599639 0.000272878 -0.009658829 0.004139400 0.005686365 0.008316343 0.011059314 -0.011278704 0.003056279 0.011052814 0.007218682 -0.002337185 0.006165159 0.001893640 -0.002327341 -0.004751892 -0.006424324 -0.002459564 -0.005259886 0.005606878 0.002588739 0.006051938 -0.001637582 0.002338949 0.005419571 0.003289005 -0.001198986 -0.005666315 -0.003902826 0.003236360 -0.005598782 0.003259222 -0.002679929 0.005778181 -0.002552173 0.000243622 -0.008353712 -0.007462925 -0.010154551 0.006579371 0.001519844 -0.012813677 -0.008656316 0.006437147 0.010354528 0.007049361 -0.000747370 0.012843992 -0.002712028 0.008591187 -0.001419726 -0.005534378 0.002153752 -0.001891330 -0.004222047 -0.003664260 -0.002162039 -0.004553751 -0.001507489 0.004063495 -0.008855990 0.014787043 0.003310608 -0.007222405 -0.015885214 -0.003063602 0.005540666 0.002108846 0.002532014 -0.001678504 -0.006308989 -0.001270639 0.002737856 0.000043643 -0.006009103 0.002685428 0.003506027 0.005087346 0.004637350 -0.004962183 0.001464361 0.005682949 0.003762411 -0.001093698 0.113608718 0.013379852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.27762363323 -1148.27763703023 -0.000013397005 -1148.27763701176 0.000000018472 -1148.27763708600 -0.000000074240 -1148.27763710277 -0.000000016764 -1148.27763710641 -0.000000003641 -1148.27763710645 -0.000000000044 -1148.27763710650 -0.000000000054 -1148.27763711 8 1.142585771955e+03 -7.057623542584e+03 2.575936820458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296705. IVT= 307554 IEndB= 307554 NGot= 4160749568 MDV= 3028204524 LenX= 3028204524 LenY= 3028109219 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= 47586 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 V V V V V V V V V V V V V V V V -18.823493 -18.763471 -18.760024 -14.039090 -13.985371 -10.012612 -9.954655 -9.952521 -9.948490 -9.945954 -9.940790 -9.935846 -9.922968 -9.914251 -9.904156 -9.903950 -9.902976 -9.902714 -9.902315 -9.900937 -9.900894 -9.900630 -9.899737 -9.899393 -9.896384 -9.895594 -1.024894 -0.928640 -0.924995 -0.885097 -0.837244 -0.778133 -0.769425 -0.725682 -0.723288 -0.700553 -0.682912 -0.672332 -0.667348 -0.651824 -0.636662 -0.610340 -0.577416 -0.553585 -0.547716 -0.545595 -0.537968 -0.531009 -0.514474 -0.500913 -0.482252 -0.469011 -0.462608 -0.454121 -0.447919 -0.436387 -0.429372 -0.425723 -0.419163 -0.413999 -0.403366 -0.396160 -0.390827 -0.383096 -0.373996 -0.371783 -0.369491 -0.366937 -0.362892 -0.360257 -0.350358 -0.344191 -0.335156 -0.333906 -0.326426 -0.324053 -0.308986 -0.305561 -0.301735 -0.300910 -0.296401 -0.292675 -0.282923 -0.280033 -0.275148 -0.268106 -0.231066 -0.225850 -0.224215 -0.222789 -0.219228 -0.218067 -0.208438 -0.161728 -0.068852 -0.036354 -0.028567 -0.024226 0.002963 0.028095 0.033529 0.042065 0.055579 0.069628 0.075329 0.088661 0.094346 0.101037 0.101698 0.105383 0.109794 0.114771 0.121434 0.128597 0.133800 0.135625 0.138361 0.140156 0.141078 0.144828 0.145975 0.150755 0.159050 0.159342 0.164978 0.167629 0.169180 0.174025 0.177729 0.183120 0.192058 0.195149 0.198307 0.205593 0.208500 0.211049 0.213249 0.218742 0.223378 0.227220 0.230794 0.232261 0.237536 0.246604 0.259469 0.269759 0.272704 0.278225 0.279661 0.284482 0.287821 0.291864 0.295386 0.296233 0.297378 0.302973 0.311944 0.321325 0.326755 0.331353 0.335189 0.336128 0.338472 0.344436 0.350302 0.353789 0.364234 0.364918 0.366302 0.371538 0.375094 0.382045 0.383446 0.388795 0.391387 0.394724 0.404072 0.406891 0.411276 0.413151 0.414352 0.420050 0.420189 0.428071 0.430601 0.435821 0.438867 0.446346 0.452331 0.459100 0.463390 0.468933 0.483676 0.494147 0.499074 0.506141 0.513384 0.521129 0.525965 0.532551 0.540728 0.573719 0.577146 0.584664 0.592835 0.604726 0.616870 0.623674 0.635860 0.644789 0.649516 0.651982 0.658884 0.666579 0.672772 0.698497 0.703815 0.713007 0.728683 0.742053 0.753674 0.762126 0.769769 0.777546 0.784488 0.807257 0.829271 0.832703 0.847956 0.849575 0.877754 0.887570 0.895511 0.902437 0.914267 0.922246 0.929678 0.936184 0.940164 0.947370 0.963604 0.970778 0.982354 0.987136 0.992776 0.997233 1.005493 1.011677 1.028302 1.034512 1.055972 1.059431 1.072204 1.078376 1.083051 1.101369 1.128966 1.130191 1.133949 1.137696 1.150263 1.184123 1.189899 1.194882 1.210787 1.214414 1.230485 1.232503 1.261582 1.298379 1.327773 1.344314 1.347291 1.381667 1.489368 1.500998 1.506951 1.521114 1.538859 1.643402 1.648972 1.797829 22.293648 22.426495 22.444054 22.476064 22.490361 22.498780 22.554255 22.565698 22.567271 22.585686 22.588676 22.609575 22.646816 22.656779 22.664478 22.686910 22.694158 22.703469 22.767070 22.783793 22.789338 31.529873 31.581136 41.476833 41.480163 41.537479 29.115359 29.119160 29.119181 22.046054 22.045897 15.955278 15.953860 15.960443 15.960458 15.958507 15.958412 15.953217 15.954145 15.953963 15.955676 15.955584 15.956217 15.954360 15.954603 15.955740 15.956649 15.955966 15.955768 15.954284 15.956650 15.954302 2.348138 2.546939 2.547211 1.965783 2.093441 1.509928 1.517056 1.481366 1.603003 1.595733 1.651935 1.604010 1.614684 1.721264 1.623656 1.744733 1.668559 1.542482 1.421337 1.475360 1.477292 1.529265 1.638436 1.505562 1.379698 1.336703 1.426169 1.337228 1.424399 1.205476 1.129742 1.135918 1.422632 1.444539 1.458523 1.464839 1.449314 1.327868 1.276282 1.285077 1.310105 1.295665 1.325671 1.325971 1.574329 1.834084 1.610700 1.324653 1.010224 1.096197 1.416386 1.149701 1.363003 1.255281 1.401975 1.402549 1.986442 1.956307 1.816738 1.309591 1.532865 1.654663 1.222226 2.167889 2.155984 1.246179 1.460228 1.635966 1.530046 1.363453 1.417323 1.507747 2.099231 1.468461 1.494520 1.888306 1.821669 1.638421 1.449464 1.582373 1.069060 1.182422 1.288397 1.444259 1.533224 1.651722 1.064993 1.388644 1.635059 1.394841 1.503363 1.349395 1.307972 1.295223 1.191934 1.174957 1.439763 1.974575 1.458557 1.388462 1.523847 1.438437 1.157798 1.541807 1.385800 1.411587 1.492933 1.617983 1.461667 1.054428 1.360725 1.341415 1.493281 1.535932 1.429380 1.357875 1.495022 1.457802 1.450155 1.299986 1.408038 1.795623 1.550535 1.467904 1.474708 1.190339 1.368754 1.248416 1.457370 1.338353 1.464449 1.777676 1.348044 1.735873 1.882780 1.657467 1.548467 1.872412 1.712861 1.790859 1.859085 2.097347 1.655748 1.512370 1.477626 1.702946 1.750346 1.680483 1.632387 1.561013 1.628411 1.678017 1.885102 2.251882 1.772341 1.984588 1.965124 2.199883 2.198010 2.121136 2.158666 2.369422 2.092462 2.306658 2.399757 2.315886 1.926045 2.165952 2.044195 2.055786 1.734344 2.297758 2.112942 1.733454 2.357592 2.416219 2.143149 2.349844 2.326464 1.675162 2.280491 2.258459 2.478288 2.374914 3.016346 2.631346 2.670436 1.973933 1.952321 2.747258 2.291766 2.243736 2.713741 2.589765 2.470955 2.356819 2.585108 2.560446 2.352244 2.603986 2.591955 2.326776 2.952117 2.968217 2.672883 3.129887 3.020348 2.920655 2.982194 2.926389 2.816164 2.737067 2.855183 2.897441 2.852192 2.836131 2.700247 2.942398 2.505715 2.919125 2.677656 2.645452 2.752686 2.736807 2.718084 2.783587 2.732476 2.868170 2.969226 2.838332 2.680376 2.622516 2.654638 2.849944 2.725768 2.645871 2.621089 2.639455 2.758393 3.120922 2.929183 2.889908 2.734976 2.751402 3.104947 2.757105 2.850662 3.444333 3.554927 2.956135 3.151240 3.179578 4.157156 4.567399 4.549722 5.460504 57.410278 57.404872 57.402405 57.408597 57.409040 57.409298 57.405695 57.404832 57.396360 57.407505 57.399027 57.400198 57.379156 57.401938 57.381213 57.396888 57.397512 57.394818 57.396898 57.380625 57.380383 80.072425 80.069129 105.852219 105.852199 105.842294 1.142585771955D+03 PT11067.800S 2017-06-15T12:36:45.000+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 49 50 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.234706 -0.428378 -0.427651 -0.107110 -0.031844 -0.398796 -0.405762 -0.362166 -0.364170 0.139635 0.168921 -0.112926 -0.355792 -0.355669 0.325782 0.373312 -0.402130 -0.401202 -0.408017 -0.428839 -0.262441 -0.249368 -0.227660 -0.232893 -0.252094 -0.246912 0.247653 0.206734 0.211876 0.240399 0.253228 0.209687 0.217855 0.240634 0.183143 0.198241 0.186356 0.193975 0.264209 0.249726 0.247408 0.259687 0.344462 0.345113 0.231203 0.229349 0.231369 0.232601 0.231144 0.232824 0.00000 -10.01261 -9.95465 -9.95252 -9.94849 -9.94595 -9.94079 -9.93585 -9.92297 -9.91425 -9.90416 -9.90395 -9.90298 -9.90271 -9.90231 -9.90094 -9.90089 -9.90063 -9.89974 -9.89939 -9.89638 -9.89559 -1.02489 -0.92864 -0.92499 -0.88510 -0.83724 -0.77813 -0.76943 -0.72568 -0.72329 -0.70055 -0.68291 -0.67233 -0.66735 -0.65182 -0.63666 -0.61034 -0.57742 -0.55358 -0.54772 -0.54559 -0.53797 -0.53101 -0.51447 -0.50091 -0.48225 -0.46901 -0.46261 -0.45412 -0.44792 -0.43639 -0.42937 -0.42572 -0.41916 -0.41400 -0.40337 -0.39616 -0.39083 -0.38310 -0.37400 -0.37178 -0.36949 -0.36694 -0.36289 -0.36026 -0.35036 -0.34419 -0.33516 -0.33391 -0.32643 -0.32405 -0.30899 -0.30556 -0.30173 -0.30091 -0.29640 -0.29268 -0.28292 -0.28003 -0.27515 -0.26811 -0.23107 -0.22585 -0.22421 -0.22279 -0.21923 -0.21807 -0.20844 -0.16173 -0.06885 -0.03635 -0.02857 -0.02423 0.00296 0.02810 0.03353 0.04207 0.05558 0.06963 0.07533 0.08866 0.09435 0.10104 0.10170 0.10538 0.10979 0.11477 0.12143 0.12860 0.13380 0.13562 0.13836 0.14016 0.14108 0.14483 0.14597 0.15075 0.15905 0.15934 0.16498 0.16763 0.16918 0.17403 0.17773 0.18312 0.19206 0.19515 0.19831 0.20559 0.20850 0.21105 0.21325 0.21874 0.22338 0.22722 0.23079 0.23226 0.23754 0.24660 0.25947 0.26976 0.27270 0.27823 0.27966 0.28448 0.28782 0.29186 0.29539 0.29623 0.29738 0.30297 0.31194 0.32133 0.32676 0.33135 0.33519 0.33613 0.33847 0.34444 0.35030 0.35379 0.36423 0.36492 0.36630 0.37154 0.37509 0.38204 0.38345 0.38879 0.39139 0.39472 0.40407 0.40689 0.41128 0.41315 0.41435 0.42005 0.42019 0.42807 0.43060 0.43582 0.43887 0.44635 0.45233 0.45910 0.46339 0.46893 0.48368 0.49415 0.49907 0.50614 0.51338 0.52113 0.52596 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0.226730 0.00000 -1.21814058e+00 -3.41239021e-01 1.08537003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0962 -0.8673 0.2759 3.2272 -121.6402 -126.7772 -169.5109 0.4301 -0.4119 -7.6694 17.6693 12.5322 -30.2015 0.4301 -0.4119 -7.6694 -18.7199 4.4358 -0.3672 -75.4455 4.9106 0.9971 54.2249 1.1827 6.6467 18.4978 -8541.5882 -5115.4380 -1006.5350 12.9746 68.6567 6.6505 21.7153 107.9169 -119.7478 -1774.1527 -1937.4008 -1369.4628 -194.2703 22.4498 5.7416 0 -1148.2776371 6.557E-9 1.759E-5 13.1366594,9.3174085,-22.4540679,0.319751,-0.3062238,-5.7019864 C01 [X(C21H24N2O3)] -1.2181406 -0.341239 0.108537 @ 0.000040944 0.000043583 0.000022699 0.000007908 -0.000004413 -0.000023566 0.000032661 -0.000007911 0.000017101 -0.000008438 0.000010694 0.000002794 0.000064708 0.000048479 0.000006029 -0.000001250 0.000006365 0.000006021 0.000006540 -0.000002228 0.000014614 0.000004519 -0.000024473 0.000004974 0.000003778 0.000011726 -0.000015103 -0.000038560 -0.000094728 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-0.000007975 0.000007181 0.000004902 -0.000001200 0.000000821 -0.000002034 -0.000001180 -0.000004445 -0.000004319 0.000007241 -0.000002895 0.000004838 0.000002029 0.000011690 0.000003196 -0.000004649 0.000005219 -0.000006261 0.000001250 -0.000000672 -0.000021433 0.000006746 -0.000000510 -0.000000171 0.000006470 0.000004385 0.000000955 -0.000001908 0.000002733 -0.000001866 -0.000002174 -0.000001142 0.000003151 0.000002163 -0.000003354 -0.000004386 0.000001065 0.000000185 -0.000002844 0.000003227 0.000002484 328.2362999999998 AuxInfo=1/0/N:26,25,23,24,21,22,8,9,19,20,17,18,6,7,13,14,16,15,12,11,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:50OOONN2CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s1s4s5;s1;s5s11;s2s8;s3s9;s11;s12;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s17;s18;s19;s20;s2;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000087662 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:26,25,23,24,21,22,8,9,19,20,17,18,6,7,13,14,16,15,12,11,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:50OOONN2CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s1s4s5;s1;s5s11;s2s8;s3s9;s11;s12;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s17;s18;s19;s20;s2;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26618.inp" -scrdir="/scratch/" chk=000087662-Freq.chk nprocshared=8 mem=31GB #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 000087662 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000103 0.000027 0.025218 0.006147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.194678e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2190.8233104153 308 720 308 94 94 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 50 50 50 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 0 0 328.2362999999998 AuxInfo=1/0/N:26,25,23,24,21,22,8,9,19,20,17,18,6,7,13,14,16,15,12,11,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:50OOONN2CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s1s4s5;s1;s5s11;s2s8;s3s9;s11;s12;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s17;s18;s19;s20;s2;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.865352 0.000000 5.497896 8.884365 0.000000 2.378413 4.926839 4.928827 0.000000 2.300292 5.603666 6.895352 2.431947 0.000000 3.731280 3.805123 5.680588 1.477695 2.907879 0.000000 2.798405 5.660683 3.806214 1.475773 3.756264 2.559229 0.000000 4.551222 2.408983 6.814352 2.518511 3.561701 1.546710 3.389150 0.000000 3.461477 6.813153 2.407935 2.521448 4.588724 3.406263 1.547909 4.572938 0.000000 1.410227 5.621730 5.687800 1.366396 1.335410 2.443036 2.480536 3.303324 3.363092 0.000000 1.449232 7.567418 6.780959 3.552387 2.314860 4.688440 4.221234 5.402634 4.834551 2.258498 0.000000 2.280798 6.890572 7.480982 3.539335 1.424853 4.284427 4.620197 4.906583 5.337726 2.194290 1.398406 0.000000 5.967613 1.472218 7.809528 3.868713 4.651284 2.547908 4.733318 1.531199 5.715829 4.636731 6.722822 6.034028 0.000000 4.551932 7.776943 1.471593 3.870341 5.998304 4.736087 2.549411 5.694440 1.531396 4.709032 5.941120 6.643358 6.819165 0.000000 2.452403 8.888193 7.279267 4.800598 3.768349 6.054398 5.172929 6.736942 5.652040 3.612712 1.461200 2.675020 8.111349 6.510884 0.000000 3.737690 7.564044 8.849525 4.868732 2.494774 5.364295 6.050891 5.864881 6.734637 3.582569 2.617118 1.475661 6.775981 8.078832 3.472822 0.000000 3.732204 9.633116 8.694228 5.986800 4.594655 7.140894 6.461155 7.655738 7.048540 4.726408 2.519481 3.298231 8.979048 7.900054 1.425620 3.566152 0.000000 2.847405 9.633758 6.578783 5.166455 4.725401 6.559018 5.159858 7.369280 5.360351 4.221117 2.500923 3.859145 8.804659 5.942023 1.426143 4.794845 2.449366 0.000000 4.534789 8.982312 9.506261 6.015312 3.761607 6.624662 7.079573 7.240297 7.585117 4.689419 3.205274 2.539970 8.161671 8.866449 3.543669 1.422336 3.309553 4.787704 0.000000 4.714354 6.990252 9.703343 5.304576 2.904107 5.444007 6.641015 5.678991 7.462256 4.196287 3.815115 2.495509 6.331346 8.870797 4.786056 1.422432 4.790530 6.132319 2.446763 0.000000 4.870101 10.942478 9.386457 7.201543 5.978219 8.433460 7.500321 8.955836 7.988102 6.002830 3.807405 4.694118 10.318816 8.662021 2.462381 4.895839 1.409281 2.821228 4.407779 6.104574 0.000000 4.232877 10.941552 7.476572 6.537439 6.080074 7.948308 6.416064 8.711976 6.551800 5.615276 3.796767 5.104464 10.167165 6.928204 2.464856 5.851537 2.824414 1.409814 5.603876 7.204516 2.442070 0.000000 5.924167 9.770880 10.852576 7.264983 4.912419 7.720333 8.406922 8.245095 8.924029 5.971619 4.600951 3.826280 9.012865 10.239605 4.859803 2.460081 4.377206 6.091895 1.410539 2.821694 5.279724 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2.654262 2.193800 3.114859 3.283817 5.516628 5.226480 2.803740 4.328114 6.827368 6.330194 8.005737 7.163097 7.527729 6.453010 9.253700 8.537527 8.635075 7.718882 9.500003 8.729314 1.789737 0.000000 3.785125 5.096829 4.117880 2.096340 4.466324 2.641586 1.107665 3.086696 2.191243 3.300622 5.174411 5.466090 4.317156 2.792352 6.143376 6.856759 7.372357 6.158228 7.978396 7.289918 8.412793 7.373823 9.269275 8.685089 8.425058 9.590790 3.682106 2.535203 0.000000 2.429182 6.239115 4.138575 2.108414 3.919885 3.407806 1.105018 4.014154 2.187003 2.612024 3.839423 4.503572 5.473048 2.794516 4.561572 5.972021 5.811558 4.448808 6.922494 6.684408 6.745935 5.616758 8.287832 8.090551 6.674527 8.809480 4.199647 3.693766 1.782199 0.000000 4.297527 2.660989 7.465227 2.762320 3.087288 2.177145 3.804540 1.104443 5.122461 3.097576 4.916420 4.312737 2.162008 6.286404 6.229862 5.157605 6.992603 7.024497 6.564430 4.879772 8.308678 8.334315 7.515795 6.102210 8.917580 7.326379 2.523390 3.099459 3.687724 4.188880 0.000000 4.790858 2.585258 6.560101 2.786948 4.283066 2.193055 3.176135 1.106858 4.457608 3.748937 5.802861 5.535087 2.155363 5.330507 7.020176 6.618948 7.974091 7.512080 7.973200 6.540762 9.195557 8.797394 9.048343 7.817598 9.575414 8.988547 3.104345 2.546844 2.567747 3.707138 1.785403 0.000000 4.185796 6.573475 2.599536 2.777300 4.838473 3.188659 2.191511 4.464747 1.106437 3.775628 5.481875 5.758167 5.364237 2.156806 6.441408 7.063785 7.826185 6.257445 7.956790 7.662198 8.840066 7.491928 9.230194 8.979281 8.704928 9.698445 3.730874 2.594311 2.548250 3.104013 5.178606 4.458179 0.000000 3.011098 7.485966 2.642875 2.781275 4.336119 3.843982 2.182659 5.142439 1.104678 3.186863 4.241550 4.851362 6.326105 2.161738 4.952539 6.207020 6.373428 4.583419 6.897768 7.085998 7.268016 5.769161 8.244546 8.403697 7.021651 8.926006 4.241794 3.733529 3.101070 2.530930 5.538248 5.189297 1.782249 0.000000 6.441769 2.135859 7.439883 4.158370 5.318471 2.773243 4.809315 2.182941 5.565906 5.137774 7.334793 6.736592 1.113425 6.569032 8.718476 7.557519 9.695088 9.283001 8.904420 7.203980 11.016595 10.656261 9.797092 8.285378 11.463599 9.530879 3.103851 2.568364 4.282331 5.684638 3.090555 2.535927 5.044417 6.274610 0.000000 6.115139 2.139515 8.319849 4.186393 4.445859 2.822831 5.284659 2.178496 6.174879 4.720431 6.681359 5.800135 1.111877 7.421022 8.116765 6.338311 8.914574 8.921736 7.695651 5.746828 10.295838 10.301925 8.425144 6.696133 10.935425 7.995641 2.610441 3.197409 5.062035 6.033681 2.488813 3.082071 5.770256 6.635020 1.803715 0.000000 5.224621 7.390006 2.136563 4.158738 6.480724 4.796000 2.785224 5.533406 2.182321 5.199849 6.661227 7.269574 6.552189 1.113226 7.311541 8.712625 8.667375 6.828931 9.612437 9.381988 9.467004 7.823066 10.972767 10.772486 9.102373 11.508556 5.681680 4.270791 2.567015 3.125557 6.229887 5.002459 2.526069 3.090193 6.208241 7.280957 0.000000 4.354742 8.259116 2.138665 4.187700 6.132062 5.281315 2.813510 6.134372 2.180200 4.809122 5.693397 6.586368 7.398512 1.112303 6.045287 8.043070 7.389398 5.332154 8.757310 8.933025 8.022465 6.184778 10.158729 10.310944 7.505538 10.872404 6.047649 5.066662 3.164893 2.602162 6.574460 5.713452 3.084924 2.502404 7.277886 8.015616 1.803233 0.000000 4.085596 9.303263 9.359223 6.122072 4.396548 7.113800 6.799799 7.493930 7.526156 4.806732 2.748722 3.060450 8.722597 8.502346 2.185647 2.964714 1.094396 3.444166 2.737004 4.016944 2.170476 3.918363 3.651229 4.685641 3.441228 4.537128 6.926784 8.064764 7.652622 6.233237 6.719631 7.900570 8.223521 6.917564 9.524498 8.571719 9.206851 8.073857 0.000000 2.514229 9.305149 5.492623 4.602772 4.624649 6.030652 4.403347 6.964082 4.403869 3.874666 2.707347 4.048360 8.397693 4.916111 2.179522 5.184387 3.440427 1.094669 5.343489 6.480402 3.915892 2.176695 6.705927 7.641918 3.443540 7.746322 6.229095 6.499688 5.425233 3.752097 6.778253 7.053943 5.319346 3.597172 8.760974 8.578270 5.849868 4.332114 4.348761 0.000000 4.319019 9.573142 9.082068 6.097234 4.098367 6.897378 6.987509 7.651376 7.344346 4.765814 2.960324 2.773807 8.689619 8.526904 2.946748 2.184134 2.756761 4.019414 1.094859 3.441647 3.710569 4.726808 2.171365 3.918531 4.604285 3.440338 6.392259 7.730769 7.966343 6.748034 7.053495 8.302116 7.797334 6.548951 9.363072 8.309654 9.357274 8.340881 2.521376 4.622118 0.000000 4.621086 5.916728 9.424859 4.761079 2.552423 4.701410 6.151498 4.748565 7.096043 3.838448 4.019749 2.675827 5.318339 8.512437 5.177709 2.168420 5.353936 6.474385 3.431760 1.094404 6.720295 7.641538 3.915824 2.184964 7.757287 3.447548 4.060308 5.736259 6.669225 6.280464 3.917952 5.636641 7.236370 6.875919 6.236959 4.740383 8.909688 8.640942 4.638469 6.701570 4.337548 0.000000 7.760950 0.990341 9.624562 5.783840 6.364970 4.554008 6.545401 3.283205 7.614097 6.474117 8.421495 7.660421 2.029813 8.583300 9.770279 8.230022 10.492538 10.547142 9.638095 7.542589 11.821571 11.868603 10.340506 8.424983 12.466815 9.803680 4.762643 4.764522 5.969065 7.178810 3.551719 3.520720 7.277348 8.291313 2.431627 2.392470 8.166326 9.126504 10.117842 10.217684 10.282961 6.458318 0.000000 6.271031 9.600719 0.990354 5.786352 7.792837 6.555231 4.555728 7.600458 3.283409 6.550841 7.554833 8.337482 8.596772 2.030016 7.939823 9.725480 9.333549 7.124066 10.355965 10.608431 9.928473 7.894333 11.717239 11.941749 9.292032 12.458763 7.208312 5.987268 4.756857 4.764032 8.258960 7.246561 3.527315 3.544695 8.196560 9.170054 2.424508 2.400597 10.053390 6.039878 9.888134 10.331677 10.343712 0.000000 5.832987 11.587861 10.477885 8.114491 6.721404 9.285912 8.483259 9.716485 9.037323 6.880003 4.685850 5.390815 11.038618 9.731027 3.450354 5.349225 2.168812 3.917031 4.730011 6.432299 1.095885 3.437457 5.347994 6.896339 2.180930 6.418231 9.202166 10.156507 9.365201 7.726242 8.990122 9.980279 9.875931 8.333718 11.796794 10.972929 10.513105 9.085524 2.489303 5.011678 4.142764 7.115872 12.445552 11.018952 0.000000 4.869732 11.590318 7.243492 7.045083 6.882217 8.491710 6.719601 9.316772 6.672276 6.271790 4.670447 6.017366 10.787966 6.827555 3.453477 6.846080 3.920355 2.170999 6.605679 8.210360 3.437700 1.095957 7.776877 9.177105 2.180110 8.992339 8.699295 8.972135 7.653706 5.907996 9.035812 9.324116 7.638658 5.887756 11.194568 10.984751 7.745332 6.010158 5.014247 2.500983 5.689080 8.612942 12.528658 7.543531 4.347111 0.000000 6.658538 10.854839 11.446913 8.158063 5.871077 8.684996 9.229946 9.278453 9.647879 6.848298 5.291845 4.708703 10.071003 10.915175 5.308701 3.449073 4.692638 6.417633 2.171778 3.917511 5.346224 6.910273 1.095946 3.438845 6.441406 2.180914 7.992476 9.565673 10.141389 9.068583 8.569982 10.064609 9.979559 8.888641 10.829623 9.483165 11.709525 10.791246 4.073477 7.096306 2.492602 5.011501 11.428316 12.287385 5.294132 7.877766 0.000000 6.877555 7.831050 11.742308 7.232635 4.934517 7.084350 8.634026 7.091690 9.480745 6.256874 5.967426 4.667812 7.372926 10.925147 6.822196 3.450993 6.578293 8.200832 3.920061 2.173159 7.758083 9.172305 3.438787 1.095962 8.986094 2.180158 6.300280 8.056628 9.176719 8.746183 6.261241 8.023741 9.567519 9.152936 8.289085 6.592957 11.375937 11.046381 5.646699 8.616650 5.014394 2.516276 8.166083 12.669012 7.853412 10.210776 4.347520 0.000000 6.145915 12.598160 9.619588 8.501389 7.714007 9.869217 8.471066 10.496703 8.714469 7.466834 5.411615 6.536637 11.938202 9.064787 3.950643 6.920301 3.446049 3.444902 6.373927 8.203512 2.184309 2.183955 7.235426 8.886591 1.095514 8.459130 9.947551 10.551549 9.385592 7.616328 9.974335 10.597726 9.657810 7.946645 12.530673 12.021887 9.924226 8.263172 4.344558 4.349615 5.505579 8.791941 13.519561 9.981800 2.517087 2.516817 7.134053 9.908670 0.000000 7.675195 10.147027 12.618782 8.627503 6.200934 8.778251 9.920447 9.070037 10.557606 7.441314 6.450788 5.420353 9.547845 11.955237 6.875799 3.945416 6.321255 8.181960 3.444929 3.444207 7.202302 8.878978 2.183163 2.183705 8.449430 1.095814 7.974301 9.718329 10.658838 9.902541 8.271758 9.967613 10.742047 9.991739 10.400108 8.798817 12.590752 11.963199 5.424257 8.778274 4.344046 4.356341 10.553501 13.523348 7.093386 9.911184 2.515643 2.516090 9.216334 0.000000 C21H24N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:26,25,23,24,21,22,8,9,19,20,17,18,6,7,13,14,16,15,12,11,10,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:50OOONN2CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s1s4s5;s1;s5s11;s2s8;s3s9;s11;s12;s15;s15;s16;s16;s17;s18;s19;s20;s21s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s17;s18;s19;s20;s2;s3;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1885271 0.1300798 0.0842970 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= 20910 NPrTT= 106648 LenC2= 17068 LenP2D= 51498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.70D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 289 289 289 289 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1147.85283861478 -1147.91630820656 -0.063469591783 -1148.21079260333 -0.294484396771 -1148.19842582598 0.012366777351 -1148.26627607244 -0.067850246457 -1148.27671386798 -0.010437795545 -1148.27757117530 -0.000857307319 -1148.27766144089 -0.000090265588 -1148.27767538016 -0.000013939269 -1148.27765167313 0.000023707026 -1148.27765133045 0.000000342689 -1148.27765213259 -0.000000802143 -1148.27765228832 -0.000000155734 -1148.27765230999 -0.000000021663 -1148.27765231069 -0.000000000708 -1148.27765231082 -0.000000000123 -1148.27765231090 -0.000000000084 -1148.27765231 17 1.142585599586e+03 -7.057623143331e+03 2.575936581019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147297217. IVT= 308066 IEndB= 308066 NGot= 4160749568 MDV= 3028204012 LenX= 3028204012 LenY= 3028108707 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= 47586 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 4160748756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147003920. 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 8.61D+02 1.87D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 2.58D+02 3.72D+00. 150 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 1.07D+00 7.19D-02. 150 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 6.14D-04 1.62D-03. 100 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.02D-07 3.19D-05. 9 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 9.42D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 1.59D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 711 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.277 -9.783 343.694 -4.533 19.441 151.874 565.682 -30.299 651.284 -12.733 41.324 258.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4620.700S 2017-06-15T12:46:36.000+02:00 -18.82349 -18.76347 -18.76003 -14.03908 -13.98537 -10.01261 -9.95466 -9.95252 -9.94850 -9.94595 -9.94079 -9.93585 -9.92297 -9.91426 -9.90416 -9.90395 -9.90298 -9.90272 -9.90232 -9.90094 -9.90090 -9.90064 -9.89974 -9.89940 -9.89639 -9.89560 -1.02489 -0.92864 -0.92500 -0.88510 -0.83724 -0.77814 -0.76943 -0.72568 -0.72329 -0.70056 -0.68291 -0.67233 -0.66735 -0.65182 -0.63666 -0.61034 -0.57742 -0.55359 -0.54772 -0.54560 -0.53797 -0.53101 -0.51448 -0.50091 -0.48225 -0.46901 -0.46261 -0.45412 -0.44792 -0.43639 -0.42937 -0.42572 -0.41916 -0.41400 -0.40337 -0.39616 -0.39083 -0.38310 -0.37400 -0.37178 -0.36949 -0.36694 -0.36289 -0.36026 -0.35036 -0.34419 -0.33516 -0.33391 -0.32643 -0.32406 -0.30899 -0.30556 -0.30174 -0.30091 -0.29640 -0.29268 -0.28292 -0.28004 -0.27515 -0.26811 -0.23106 -0.22585 -0.22421 -0.22279 -0.21923 -0.21807 -0.20844 -0.16173 -0.06885 -0.03635 -0.02857 -0.02423 0.00297 0.02809 0.03352 0.04206 0.05558 0.06962 0.07532 0.08866 0.09435 0.10103 0.10169 0.10537 0.10979 0.11477 0.12142 0.12859 0.13380 0.13563 0.13836 0.14016 0.14108 0.14483 0.14597 0.15074 0.15905 0.15934 0.16497 0.16763 0.16918 0.17402 0.17774 0.18312 0.19205 0.19515 0.19829 0.20558 0.20850 0.21102 0.21324 0.21874 0.22338 0.22721 0.23079 0.23226 0.23753 0.24660 0.25946 0.26975 0.27269 0.27822 0.27964 0.28446 0.28783 0.29186 0.29535 0.29622 0.29735 0.30292 0.31195 0.32133 0.32674 0.33135 0.33519 0.33613 0.33845 0.34444 0.35030 0.35378 0.36424 0.36491 0.36630 0.37153 0.37507 0.38204 0.38343 0.38879 0.39139 0.39470 0.40408 0.40688 0.41128 0.41315 0.41432 0.42006 0.42017 0.42808 0.43060 0.43583 0.43888 0.44635 0.45233 0.45910 0.46339 0.46894 0.48367 0.49417 0.49907 0.50614 0.51336 0.52113 0.52595 0.53254 0.54072 0.57373 0.57714 0.58467 0.59284 0.60474 0.61688 0.62368 0.63587 0.64479 0.64952 0.65198 0.65888 0.66663 0.67277 0.69849 0.70384 0.71301 0.72868 0.74206 0.75367 0.76213 0.76977 0.77754 0.78449 0.80726 0.82927 0.83271 0.84795 0.84956 0.87775 0.88756 0.89551 0.90242 0.91427 0.92224 0.92965 0.93618 0.94016 0.94737 0.96359 0.97076 0.98235 0.98714 0.99278 0.99722 1.00548 1.01168 1.02831 1.03452 1.05597 1.05942 1.07221 1.07837 1.08306 1.10137 1.12896 1.13018 1.13392 1.13770 1.15025 1.18412 1.18990 1.19487 1.21078 1.21439 1.23047 1.23250 1.26157 1.29837 1.32775 1.34430 1.34728 1.38167 1.48937 1.50101 1.50695 1.52111 1.53883 1.64339 1.64896 1.79783 22.29364 22.42649 22.44406 22.47606 22.49036 22.49878 22.55425 22.56569 22.56727 22.58568 22.58867 22.60957 22.64682 22.65677 22.66448 22.68691 22.69415 22.70346 22.76707 22.78379 22.78933 31.52988 31.58114 41.47683 41.48016 41.53749 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 O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.308124 -0.448382 -0.447167 -0.114341 -0.154695 -0.385521 -0.376223 -0.353060 -0.354252 0.187591 0.152876 -0.003731 -0.331252 -0.329297 0.309511 0.326737 -0.397233 -0.385599 -0.398323 -0.387665 -0.235054 -0.235093 -0.240089 -0.240139 -0.252634 -0.248516 0.246667 0.204453 0.206922 0.236329 0.250040 0.209153 0.215449 0.241987 0.181857 0.197336 0.184348 0.193051 0.262435 0.249245 0.259760 0.264157 0.344016 0.344880 0.227758 0.224286 0.226599 0.224116 0.228111 0.226721 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.308124 -0.104366 -0.102287 -0.114341 -0.154695 0.065598 0.067028 0.106133 0.103184 0.187591 0.152876 -0.003731 0.047940 0.048102 0.309511 0.326737 -0.134798 -0.136353 -0.138563 -0.123508 -0.007296 -0.010806 -0.013490 -0.016022 -0.024523 -0.021796 0.00000 1.21522427e+00 3.54841557e-01 9.72091290e-02 3.32277228e+02 -9.78299717e+00 3.43693579e+02 -4.53345389e+00 1.94406136e+01 1.51873790e+02 -2.1095 -0.0004 -0.0003 -0.0002 3.9979 4.3322 18.2389 19.4127 21.5920 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2329 19.2350 21.5827 32.9391 37.4575 48.8667 65.4071 71.4618 78.3990 79.9811 92.8323 107.1760 112.1822 133.9777 155.9718 178.0856 206.7196 228.0994 235.1510 241.1361 266.2271 270.8842 273.7018 280.3663 308.0597 360.9389 381.5406 401.9041 408.2242 419.0625 429.6755 459.8969 491.6869 510.3717 543.4743 613.5759 615.0775 628.9322 646.2579 661.4723 664.2206 688.2267 696.8365 702.9540 717.5947 767.6601 776.0154 778.6240 783.5445 847.8019 858.6012 866.7469 872.6462 884.5375 920.2214 928.7959 932.4710 964.1152 973.2025 976.6645 983.5518 985.9023 988.5762 990.4396 993.1896 996.7004 1006.0079 1017.8376 1020.7670 1026.8117 1033.2799 1048.7026 1051.9048 1077.3038 1081.2965 1098.0901 1118.4786 1143.1281 1167.7942 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