Gaussian 09 GINC-KIMIK2026 CBGUSER 000282478 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2228999999998 0 1 AuxInfo=1/0/N:18,24,23,20,19,22,21,16,12,11,9,17,13,10,7,4,8,6,5,15,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.3,20.3,21.3,22.1,23.1/rA:44OO1O1CCCCC3CC3CCC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7s8;s9;s7;s8;s1s2s5;s1s3s6;s10;s11s13;s9;s12;s16s19;s13;s17;s21;s22s23;s4;s5;s6;s7;s9;s11;s11;s12;s12;s16;s16;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32169.inp" -scrdir="/scratch/" chk=000282478.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 000282478 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 16 16 16 17 18 18 18 19 19 20 21 21 22 22 23 23 24 14 15 14 15 5 8 9 25 6 14 26 7 15 27 10 12 28 10 13 11 18 29 16 17 30 31 19 32 33 17 21 20 34 35 22 36 37 38 20 39 40 23 41 24 42 24 43 44 1.4164 1.4174 1.1924 1.1918 1.5448 1.5133 1.5604 1.1249 1.5393 1.5305 1.1212 1.5328 1.5281 1.1251 1.5095 1.5465 1.1296 1.3428 1.478 1.5456 1.5311 1.1184 1.5084 1.5028 1.1135 1.11 1.5016 1.1071 1.11 1.4111 1.4035 1.504 1.1139 1.1123 1.4034 1.0985 1.097 1.0961 1.3371 1.0881 1.0894 1.3964 1.0895 1.3964 1.0886 1.3981 1.0882 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 5 8 8 9 4 4 4 6 6 14 5 5 5 7 7 15 6 6 6 10 10 12 4 4 10 4 4 4 11 11 18 7 7 8 9 9 9 17 17 30 7 7 7 19 19 32 8 8 17 1 1 2 1 1 3 10 10 10 20 20 34 11 11 13 9 9 9 36 36 37 12 12 20 16 16 19 13 13 23 17 17 24 21 21 24 22 22 23 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 8 9 25 9 25 25 6 14 26 14 26 26 7 15 27 15 27 27 10 12 28 12 28 28 10 13 13 11 18 29 18 29 29 8 16 16 17 30 31 30 31 31 19 32 33 32 33 33 17 21 21 2 5 5 3 6 6 20 34 35 34 35 35 13 22 22 36 37 38 37 38 38 20 39 39 19 40 40 23 41 41 24 42 42 24 43 43 23 44 44 110.7133 115.4553 111.7806 108.2327 105.8114 107.7018 107.5288 117.7841 108.0127 109.1729 103.6918 109.0287 108.755 117.6769 104.3598 108.3791 111.8921 107.985 105.9062 114.6603 111.8624 107.1176 108.2343 107.3653 107.2578 124.0365 111.3423 124.3896 110.2579 112.0872 107.7534 109.361 108.3849 108.906 123.323 111.9926 124.5938 115.6069 109.3548 108.7028 107.7139 109.6614 105.3067 110.2197 110.3128 110.2356 110.2643 109.2323 106.5051 118.9147 121.5547 119.507 118.7101 109.0567 132.2299 118.8598 108.4862 132.5979 112.0428 110.8653 110.0 108.4081 109.5602 105.757 121.7563 118.7349 119.4542 111.9785 111.9102 111.4717 106.9398 107.3293 106.9094 122.6026 115.3199 122.0769 123.5981 114.5556 121.8448 120.4802 119.8288 119.6839 120.4725 119.9237 119.6013 119.9261 119.9785 120.095 120.0294 119.9201 120.0459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 15 15 14 14 8 8 8 9 9 9 25 25 25 5 5 9 9 25 25 5 5 5 8 8 8 25 25 25 4 4 4 14 14 14 26 26 26 4 4 6 6 26 26 5 5 5 15 15 15 27 27 27 5 5 7 7 27 27 6 6 12 12 28 28 6 6 6 10 10 10 28 28 28 4 4 13 13 4 4 10 10 4 4 4 18 18 18 29 29 29 4 4 4 11 11 11 29 29 29 7 7 7 8 8 8 9 9 30 30 31 31 7 7 32 32 33 33 8 8 21 21 8 8 17 17 10 10 34 34 35 35 11 11 13 13 12 12 39 39 13 13 41 41 17 17 42 42 21 21 43 43 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 14 14 15 15 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 17 17 17 17 21 21 21 21 20 20 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 2 5 3 6 6 14 26 6 14 26 6 14 26 10 13 10 13 10 13 11 18 29 11 18 29 11 18 29 7 15 27 7 15 27 7 15 27 1 2 1 2 1 2 10 12 28 10 12 28 10 12 28 1 3 1 3 1 3 8 16 8 16 8 16 19 32 33 19 32 33 19 32 33 7 16 7 16 17 21 17 21 17 30 31 17 30 31 17 30 31 36 37 38 36 37 38 36 37 38 20 34 35 20 34 35 13 22 13 22 13 22 20 39 20 39 20 39 11 22 11 22 23 41 23 41 19 40 19 40 19 40 24 42 24 42 16 40 16 40 24 43 24 43 23 44 23 44 22 44 22 44 -175.9306 4.6528 -174.3684 8.018 -2.9055 -119.8199 122.0803 -123.9144 119.1713 1.0714 117.8491 0.9348 -117.1651 -14.4506 170.8751 109.7373 -64.937 -135.493 49.8327 -171.6828 -49.6006 70.2068 61.8613 -176.0565 -56.2491 -53.0272 69.055 -171.1375 24.2438 -100.4289 147.0411 143.4602 18.7874 -93.7426 -100.8132 134.514 21.984 110.7169 -68.5921 -14.9957 165.6954 -130.9159 49.7752 -29.2044 94.5198 -148.2189 91.6314 -144.6443 -27.3831 -152.2018 -28.4775 88.7837 -17.0538 165.7857 -145.3408 37.4988 97.2381 -79.9223 13.1818 -170.1375 -112.4563 64.2244 132.0573 -51.2619 -179.5993 58.4012 -58.9423 -52.3327 -174.3322 68.3243 63.2237 -58.7758 -176.1192 9.2625 -166.9982 -176.7511 6.9883 37.4127 -140.8095 -137.2392 44.5386 -31.9904 89.7429 -155.7809 -155.6684 -33.935 80.5412 85.7312 -152.5355 -38.0593 -53.0701 66.9954 -173.3292 69.5224 -170.4121 -50.7367 -172.2018 -52.1363 67.5391 -41.4173 -162.6778 80.7066 135.2134 13.9529 -102.6627 3.0841 -179.6159 -119.5239 57.7761 126.3714 -56.3285 21.7028 -158.5721 143.731 -36.5439 -99.5543 80.1709 -5.1633 177.5556 173.096 -4.1851 -178.3357 2.6358 3.4524 -175.5761 8.6188 -170.9553 131.2846 -48.2896 -113.7557 66.6701 -175.335 4.086 2.0285 -178.5505 0.7459 -179.7101 -178.9609 0.5831 -0.5127 179.7259 178.5172 -1.2443 0.9169 -179.8595 -178.5059 0.7177 -1.687 179.0903 178.0742 -1.1485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 15395 LenP2D= 49590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.67D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00292 0.00494 0.00529 0.00600 0.00891 0.01026 0.01124 0.01167 0.01391 0.01440 0.01761 0.01835 0.01856 0.01998 0.02073 0.02087 0.02099 0.02120 0.02124 0.02133 0.02650 0.02978 0.03042 0.03346 0.03488 0.03525 0.03807 0.03906 0.04187 0.04475 0.04567 0.04679 0.04827 0.05048 0.05159 0.05287 0.05552 0.05592 0.05682 0.05837 0.05985 0.06229 0.06640 0.06798 0.07366 0.09059 0.09087 0.09838 0.09907 0.10028 0.10316 0.10793 0.13753 0.15002 0.15444 0.15819 0.15948 0.15989 0.15997 0.15999 0.16000 0.16012 0.16116 0.16378 0.17348 0.18173 0.19031 0.20434 0.21785 0.21964 0.22013 0.22622 0.23021 0.24241 0.24736 0.24985 0.25328 0.26727 0.27027 0.27418 0.27717 0.28255 0.28689 0.28972 0.29174 0.29795 0.30023 0.30470 0.30641 0.30739 0.31083 0.31209 0.31371 0.31720 0.31761 0.32216 0.32246 0.32335 0.32427 0.32557 0.32607 0.32866 0.33270 0.33874 0.34130 0.34450 0.34760 0.34897 0.34964 0.34995 0.35025 0.35090 0.36065 0.38942 0.39698 0.40859 0.41815 0.44353 0.45682 0.45797 0.46671 0.55477 0.58039 0.96226 1.08569 RFO step: Lambda=-1.23254229D-07. 1 2 0.00058643 0.00000018 0.00000039 0.00000037 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 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 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 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2.69272 2.88205 2.08782 2.10330 2.67697 2.08851 2.08580 2.09035 2.56598 2.07511 2.07590 2.66073 2.06847 2.66404 2.07394 2.67426 2.07014 2.07025 1.90175 2.00857 1.94731 1.89282 1.87061 1.88009 1.85764 2.00282 1.88654 1.91817 1.78917 1.94818 1.91266 2.04021 1.80430 1.88229 2.00386 1.89503 1.82279 1.97630 1.95944 1.87157 1.92679 1.86606 1.85623 2.15758 1.96169 2.16078 1.91054 1.99519 1.85840 1.89634 1.89997 1.90142 2.14295 1.95157 2.18592 2.02135 1.88351 1.90340 1.88417 1.91955 1.84314 1.92907 1.91075 1.92604 1.91544 1.92526 1.85590 2.09173 2.12156 2.06798 2.10775 1.88671 2.28740 2.12023 1.87883 2.28270 1.94526 1.93389 1.93903 1.89812 1.89751 1.84684 2.12027 2.07687 2.08542 1.94168 1.97710 1.91326 1.87232 1.88588 1.87001 2.13893 2.05178 2.09231 2.16709 2.02552 2.09029 2.12008 2.07892 2.08318 2.11901 2.07571 2.08842 2.08969 2.09342 2.09998 2.08272 2.09889 2.10136 -3.00500 0.18591 -3.02921 0.16395 -0.26897 -2.25302 1.94342 -2.40514 1.89400 -0.19274 1.83753 -0.14651 -2.23325 -0.16930 3.05457 2.00754 -1.05178 -2.28276 0.94111 -2.97513 -0.84345 1.25690 1.09454 -3.05696 -0.95661 -0.91340 1.21829 -2.96455 0.70465 -1.51505 2.84422 2.74510 0.52540 -1.39852 -1.49227 2.57122 0.64730 1.67286 -1.41253 -0.44911 2.74868 -2.52011 0.67768 -0.69411 1.50234 -2.74823 1.42394 -2.66280 -0.63018 -2.82708 -0.63063 1.40199 -0.43855 2.76113 -2.68094 0.51874 1.52913 -1.55438 0.25250 -2.96493 -1.96128 1.10448 2.30983 -0.90760 -3.06981 1.10147 -0.93543 -0.84668 -2.95860 1.28769 1.17157 -0.94035 -2.97725 0.18233 -2.87303 -3.05083 0.17699 0.52632 -2.54773 -2.53282 0.67632 -0.62833 1.48499 -2.80409 -2.81816 -0.70484 1.28927 1.39656 -2.77330 -0.77919 -0.93241 1.17845 -3.01719 1.20701 -2.96531 -0.87776 -3.00862 -0.89776 1.18979 -0.73093 -2.84723 1.38817 2.33259 0.21629 -1.83150 0.09364 -3.08629 -2.01933 1.08393 2.26104 -0.91889 0.28560 -2.83647 2.39473 -0.72734 -1.84922 1.31189 -0.02874 -3.13182 3.04737 -0.05571 3.12380 0.03072 0.04886 -3.04422 0.15587 -2.95958 2.29289 -0.82256 -1.98720 1.18053 -3.08143 0.04941 0.02261 -3.12974 0.06432 -3.10432 -3.09723 0.01731 -0.00745 -3.13389 3.08551 -0.04093 0.01936 3.13868 -3.11140 0.00792 -0.02693 3.13696 3.09945 -0.01984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000015 0.003579 0.000586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.846638e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 16 16 16 17 18 18 18 19 19 20 21 21 22 22 23 23 24 14 15 14 15 5 8 9 25 6 14 26 7 15 27 10 12 28 10 13 11 18 29 16 17 30 31 19 32 33 17 21 20 34 35 22 36 37 38 20 39 40 23 41 24 42 24 43 44 1.4525 1.451 1.2329 1.2313 1.5738 1.5366 1.5722 1.1112 1.5464 1.5308 1.1006 1.5314 1.5318 1.1124 1.5213 1.5559 1.1113 1.3716 1.4927 1.5505 1.5465 1.1107 1.5242 1.5228 1.1109 1.1078 1.5167 1.1093 1.1113 1.4264 1.4249 1.5252 1.1048 1.113 1.4166 1.1052 1.1038 1.1062 1.3579 1.0981 1.0985 1.408 1.0946 1.4097 1.0975 1.4152 1.0955 1.0955 -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 = -0.0001|-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 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 14 5 5 5 8 8 9 4 4 4 6 6 14 5 5 5 7 7 15 6 6 6 10 10 12 4 4 10 4 4 4 11 11 18 7 7 8 9 9 9 17 17 30 7 7 7 19 19 32 8 8 17 1 1 2 1 1 3 10 10 10 20 20 34 11 11 13 9 9 9 36 36 37 12 12 20 16 16 19 13 13 23 17 17 24 21 21 24 22 22 23 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 8 9 25 9 25 25 6 14 26 14 26 26 7 15 27 15 27 27 10 12 28 12 28 28 10 13 13 11 18 29 18 29 29 8 16 16 17 30 31 30 31 31 19 32 33 32 33 33 17 21 21 2 5 5 3 6 6 20 34 35 34 35 35 13 22 22 36 37 38 37 38 38 20 39 39 19 40 40 23 41 41 24 42 42 24 43 43 23 44 44 108.962 115.0856 111.5782 108.4483 107.1755 107.7268 106.4249 114.7498 108.0742 109.9105 102.5141 111.6292 109.5896 116.8887 103.3765 107.8626 114.8092 108.5788 104.4349 113.2347 112.2673 107.2349 110.3905 106.9222 106.3541 123.6195 112.3941 123.807 109.4536 114.3068 106.4806 108.6552 108.8703 108.9502 122.7746 111.8131 125.2548 115.8184 107.9126 109.0578 107.9525 109.9825 105.6066 110.5237 109.4804 110.3593 109.7473 110.3021 106.338 119.8447 121.5547 118.4903 120.7721 108.1021 131.0499 121.4796 107.6472 130.7941 111.4443 110.8123 111.0956 108.7594 108.7116 105.8242 121.4803 119.0005 119.4831 111.2507 113.278 109.6217 107.2839 108.0513 107.138 122.5556 117.5546 119.8804 124.1636 116.0558 119.7638 121.4694 119.1127 119.3605 121.4109 118.929 119.6573 119.7294 119.9444 120.3204 119.3319 120.2566 120.3991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 15 15 14 14 8 8 8 9 9 9 25 25 25 5 5 9 9 25 25 5 5 5 8 8 8 25 25 25 4 4 4 14 14 14 26 26 26 4 4 6 6 26 26 5 5 5 15 15 15 27 27 27 5 5 7 7 27 27 6 6 12 12 28 28 6 6 6 10 10 10 28 28 28 4 4 13 13 4 4 10 10 4 4 4 18 18 18 29 29 29 4 4 4 11 11 11 29 29 29 7 7 7 8 8 8 9 9 30 30 31 31 7 7 32 32 33 33 8 8 21 21 8 8 17 17 10 10 34 34 35 35 11 11 13 13 12 12 39 39 13 13 41 41 17 17 42 42 21 21 43 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 14 14 15 15 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 17 17 17 17 21 21 21 21 20 20 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 2 5 3 6 6 14 26 6 14 26 6 14 26 10 13 10 13 10 13 11 18 29 11 18 29 11 18 29 7 15 27 7 15 27 7 15 27 1 2 1 2 1 2 10 12 28 10 12 28 10 12 28 1 3 1 3 1 3 8 16 8 16 8 16 19 32 33 19 32 33 19 32 33 7 16 7 16 17 21 17 21 17 30 31 17 30 31 17 30 31 36 37 38 36 37 38 36 37 38 20 34 35 20 34 35 13 22 13 22 13 22 20 39 20 39 20 39 11 22 11 22 23 41 23 41 19 40 19 40 19 40 24 42 24 42 16 40 16 40 24 43 24 43 23 44 23 44 22 44 22 -172.1637 10.6712 -173.5327 9.3746 -15.4017 -129.0693 111.3723 -137.7977 108.5347 -11.0237 105.2999 -8.3677 -127.9261 -9.7172 174.9922 115.0134 -60.2772 -130.8125 53.8968 -170.4427 -48.3178 72.0282 62.7272 -175.148 -54.8019 -52.32 69.8048 -169.8491 40.3834 -86.7853 162.9813 157.2724 30.1037 -80.1297 -85.5042 147.3271 37.0937 95.8246 -80.945 -25.7453 157.485 -144.4146 38.8157 -39.7958 86.0434 -157.4955 81.5478 -152.6129 -36.1518 -162.0224 -36.1831 80.2779 -25.1145 158.161 -153.5813 29.6942 87.6397 -89.0849 14.4877 -169.8564 -112.3479 63.308 132.3697 -51.9744 -175.8855 63.1104 -53.6033 -48.5136 -169.5177 73.7687 67.1254 -53.8787 -170.5923 10.4485 -164.6112 -174.7931 10.1472 30.1622 -145.9624 -145.1182 38.7572 -36.0132 85.0669 -160.6783 -161.4636 -40.3835 73.8713 80.0066 -158.9133 -44.6585 -53.3766 67.5766 -172.8236 69.1837 -169.8631 -50.2632 -172.3369 -51.3837 68.2162 -41.9118 -163.1726 79.4844 133.615 12.3542 -104.9888 5.3746 -176.8248 -115.6841 62.1164 129.5614 -52.638 16.3623 -162.5178 137.2076 -41.6725 -105.9536 75.1664 -1.6507 -179.4409 174.5921 -3.1981 178.9851 1.758 2.8096 -174.4175 8.9583 -169.5397 131.4078 -47.0903 -113.8149 67.6871 -176.5487 2.8335 1.2966 -179.3213 3.6751 -177.8792 -177.47 0.9756 -0.4356 -179.5633 176.7848 -2.3429 1.11 179.8324 -178.2677 0.4547 -1.54 179.7395 177.5844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-19.6849 13.2948 -4536.9431 -3216.2269 -1441.9308 -16.5966 -270.1455 -39.3074 -15.6440 -127.2286 -18.7480 -1385.8750 -1103.2668 -743.8909 -44.2255 -64.6933 20.0181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:18,24,23,20,19,22,21,16,12,11,9,17,13,10,7,4,8,6,5,15,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.3,20.3,21.3,22.1,23.1/rA:44OO1O1CCCCC3CC3CCC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7s8;s9;s7;s8;s1s2s5;s1s3s6;s10;s11s13;s9;s12;s16s19;s13;s17;s21;s22s23;s4;s5;s6;s7;s9;s11;s11;s12;s12;s16;s16;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337164 0.000000 2.342518 4.623351 0.000000 3.265926 3.266011 4.243587 0.000000 2.415495 2.518394 3.604686 1.573800 0.000000 2.408232 3.591038 2.515397 2.627928 1.546404 0.000000 3.757853 4.991047 3.069803 3.054833 2.622716 1.531410 0.000000 4.039059 4.670161 4.162825 1.536607 2.624615 2.897049 2.540648 0.000000 4.619749 3.898993 5.782676 1.572218 2.601673 3.871499 4.150285 2.501969 0.000000 4.288702 5.335047 3.759867 2.564441 2.984616 2.549079 1.521319 1.371611 3.554025 0.000000 5.626137 4.967151 6.678061 2.549441 3.951467 5.115626 5.200705 2.964668 1.550500 4.216353 0.000000 4.971059 5.824040 4.429318 3.970029 3.414043 2.563525 1.555867 3.550915 4.613669 2.526759 5.773074 0.000000 5.160051 5.624325 5.293393 2.517327 3.942404 4.366371 3.935630 1.492685 2.950931 2.527398 2.573336 4.857289 0.000000 1.452482 1.232949 3.527072 2.512953 1.530764 2.400091 3.804262 3.728040 3.536755 4.222297 4.700180 4.753905 4.854610 0.000000 1.450999 3.523140 1.231293 3.252189 2.415361 1.531842 2.580777 3.507200 4.736942 3.318599 5.770305 3.898726 4.776271 2.363210 0.000000 5.690008 6.858327 4.719381 3.985076 4.490352 3.892127 2.522041 2.572509 4.743756 1.524167 5.133229 3.031642 3.089733 5.736876 4.574159 0.000000 5.834996 5.749161 6.415002 2.877883 4.438992 5.251015 5.030653 2.526218 2.603772 3.733395 1.522811 5.781524 1.426373 5.246670 5.737411 4.347860 0.000000 4.853429 3.378680 6.494309 2.620181 3.025837 4.526038 5.177409 3.918490 1.546535 4.897895 2.515922 5.523547 4.423070 3.500283 5.328651 6.185175 3.894925 0.000000 6.251723 7.189215 5.393186 4.883461 4.699722 3.893525 2.525024 4.050198 5.383409 2.866995 6.274065 1.516699 5.047048 6.099922 5.074668 2.548717 6.028247 6.497386 0.000000 6.505919 7.583157 5.475812 4.891068 5.085495 4.344869 2.834236 3.704101 5.446376 2.519737 6.035374 2.522025 4.385138 6.460657 5.301344 1.525195 5.474908 6.771775 1.357856 0.000000 5.915706 6.738759 5.592478 3.784914 5.084482 5.206539 4.566985 2.546494 4.375100 3.102278 3.861457 5.572528 1.424919 5.900271 5.376974 3.106889 2.450296 5.833173 5.500523 4.546810 0.000000 7.062238 6.961220 7.570763 4.262601 5.833365 6.617671 6.323465 3.821799 3.906241 4.931902 2.533243 7.070684 2.455635 6.540939 6.995811 5.272326 1.416577 5.033084 7.148674 6.430079 2.804190 0.000000 7.125491 7.791753 6.888722 4.920925 6.336244 6.582367 5.965436 3.842495 5.254937 4.481850 4.361912 6.904797 2.471357 7.071264 6.702774 4.321605 2.841479 6.642946 6.717519 5.673105 1.408003 2.438172 0.000000 7.643520 7.899342 7.791393 5.119971 6.659329 7.197927 6.727332 4.346207 5.068601 5.245006 3.843208 7.563899 2.853706 7.358630 7.425596 5.272350 2.464886 6.308991 7.455130 6.522606 2.441597 1.409749 1.415165 0.000000 3.045191 2.994580 4.281960 1.111233 2.195116 3.237943 3.852460 2.153094 2.166730 3.308360 2.672448 4.958945 2.697197 2.440348 3.373233 4.677510 2.910344 2.907061 5.870831 5.766356 3.813264 4.131045 4.809055 4.948824 0.000000 3.291942 2.788981 4.531464 2.206306 1.100558 2.203913 3.112453 3.288994 2.573550 3.580649 4.100428 3.404008 4.557030 2.164291 3.339787 4.991026 4.857469 2.654454 4.731233 5.326324 5.808264 6.259138 7.019600 7.216515 2.968830 0.000000 2.829803 3.821250 2.971234 3.541503 2.164267 1.112384 2.160585 3.935732 4.582312 3.471340 5.961035 2.619487 5.421752 2.781552 2.105583 4.676595 6.244299 4.991366 4.089602 4.827582 6.286711 7.634611 7.667975 8.266246 4.175444 2.387205 0.000000 4.030284 5.662206 2.651990 3.957678 3.505337 2.142105 1.111277 3.287386 5.180920 2.129207 6.134980 2.151589 4.546383 4.435991 2.635102 2.663215 5.787581 6.221394 2.782016 2.942880 4.884487 6.995512 6.274331 7.214170 4.593900 4.096239 2.601335 0.000000 5.186451 4.629930 6.069882 2.167069 2.897570 3.914047 3.897201 2.639629 1.110656 3.354643 2.179801 4.009147 3.206347 4.139334 5.053324 4.364313 3.017213 2.177369 4.639710 4.797856 4.581248 4.292614 5.506560 5.388075 3.058087 2.620417 4.513719 4.978794 0.000000 5.640617 4.737182 6.957334 2.980219 4.305130 5.594916 5.911834 3.670301 2.167439 5.004858 1.110933 6.618014 3.244009 4.702355 6.038842 6.022918 2.143831 2.569428 7.241844 7.018702 4.415133 2.817795 4.777989 4.130522 2.702878 4.513513 6.433357 6.809291 3.060045 0.000000 6.625173 5.801502 7.667119 3.486667 4.763633 5.930773 5.907576 3.805395 2.180108 4.923440 1.107770 6.244974 3.343544 5.605124 6.735046 5.673855 2.167733 2.860796 6.616485 6.402804 4.542753 2.784225 4.869425 4.148905 3.745562 4.707434 6.695961 6.886753 2.407230 1.767342 0.000000 5.140179 6.083785 4.486034 4.764297 3.895828 2.835862 2.191460 4.509378 5.473058 3.477265 6.736572 1.109329 5.879013 5.038822 4.047560 3.958426 6.817768 6.200211 2.160541 3.321096 6.565395 8.131674 7.923830 8.624856 5.695854 3.816009 2.464183 2.434714 4.912696 7.521134 7.227176 0.000000 5.091093 5.477167 5.046399 3.680214 3.126396 2.776005 2.204283 3.562846 3.988355 2.898613 5.248106 1.111321 4.837808 4.553482 4.280450 3.604357 5.514264 4.745672 2.169117 3.159834 5.779474 6.836659 7.054631 7.514927 4.751525 2.797358 2.780450 3.082455 3.262403 6.100923 5.603119 1.777424 0.000000 6.358864 7.324291 5.588947 4.209653 5.034141 4.714563 3.466098 2.719690 4.714808 2.177201 4.783995 3.901511 2.688021 6.287624 5.386933 1.104779 3.811616 6.235751 3.301038 2.151867 2.529816 4.526760 3.537037 4.424012 4.834084 5.499647 5.568473 3.733415 4.337168 5.709226 5.211042 4.907429 4.267061 0.000000 5.830108 7.306467 4.472664 4.631344 5.071450 4.267661 2.956060 3.211508 5.596321 2.187032 5.925605 3.690550 3.623834 6.140143 4.620382 1.113030 4.994235 7.024604 3.213258 2.157370 3.264153 5.805355 4.422863 5.582822 5.154766 5.716532 5.054344 2.676422 5.346606 6.720545 6.558016 4.438226 4.449542 1.769179 0.000000 4.546421 2.832483 6.428537 2.843133 3.243547 4.784974 5.635205 4.269356 2.202783 5.358808 2.848193 6.208194 4.689700 3.234247 5.286493 6.723772 4.136962 1.105199 7.258695 7.470963 6.027002 5.179887 6.779599 6.424155 2.704066 3.121990 5.290811 6.597574 3.104047 2.473107 3.384710 6.838216 5.540549 6.791236 7.450338 0.000000 4.699403 3.131860 6.373386 2.981466 2.801207 4.230602 5.012677 4.314797 2.226950 5.053582 3.501797 5.177697 5.104391 3.274947 5.157555 6.385482 4.789835 1.103778 6.294680 6.784347 6.512384 6.014494 7.454286 7.244389 3.439710 2.094882 4.458423 6.060049 2.508722 3.656404 3.806342 5.696653 4.326654 6.594268 7.234060 1.778951 0.000000 5.956819 4.382153 7.571246 3.561086 4.085728 5.547207 6.066971 4.684245 2.182753 5.681035 2.667203 6.259049 4.964452 4.597689 6.415051 6.838476 4.176374 1.106193 7.101596 7.354255 6.363156 5.118815 7.013430 6.482610 3.841710 3.612398 5.983830 7.140187 2.563038 2.687681 2.580140 6.972505 5.390424 6.756592 7.745565 1.789636 1.778083 0.000000 7.175601 8.031295 6.306261 5.862058 5.583166 4.781906 3.518919 5.103881 6.224645 3.959612 7.141504 2.246582 6.061845 6.981886 6.003991 3.539133 6.966963 7.244095 1.098112 2.129625 6.507687 8.054119 7.667795 8.370408 6.885416 5.466775 4.789092 3.701780 5.379247 8.138956 7.374480 2.505384 2.706291 4.186312 4.140976 8.074512 6.953033 7.771141 0.000000 7.571642 8.663624 6.428078 5.879210 6.166463 5.438017 3.919609 4.610323 6.331906 3.509844 6.770582 3.517808 5.054848 7.546875 6.344993 2.237154 6.096655 7.693285 2.128731 1.098524 5.010780 6.884723 5.959370 6.830728 6.729216 6.383387 5.898770 3.914105 5.634368 7.787964 7.038112 4.211249 4.109127 2.499256 2.624401 8.424731 7.747814 8.194890 2.450313 0.000000 5.752609 6.936672 5.011933 4.124815 5.180718 4.981797 4.215201 2.756956 4.993892 2.875508 4.741918 5.312253 2.178587 5.973877 5.013719 2.661850 3.439602 6.452155 5.179600 4.158345 1.094601 3.897336 2.166086 3.430041 4.196031 5.989536 6.037454 4.292553 5.139375 5.303957 5.479656 6.219494 5.725032 2.333754 2.473291 6.640411 7.006331 7.094858 6.196792 4.604963 0.000000 7.736171 7.334352 8.466916 4.889383 6.437765 7.385799 7.193263 4.695585 4.241838 5.861767 2.711871 7.855923 3.445180 7.076010 7.808083 6.262741 2.171465 5.114422 7.975850 7.334456 3.901595 1.097493 3.432994 2.173250 4.717602 6.748097 8.357935 7.938454 4.659481 2.765585 2.644888 8.912559 7.501299 5.508636 6.858243 5.225847 6.161145 4.985391 8.835182 7.779030 4.994398 0.000000 7.826628 8.684989 7.344803 5.880211 7.225828 7.319825 6.618411 4.718241 6.319003 5.171492 5.456307 7.582880 3.459520 7.921848 7.324413 4.789480 3.936612 7.716385 7.274471 6.119593 2.173105 3.434559 1.095477 2.183583 5.739434 7.962108 8.402749 6.772063 6.545676 5.840450 5.950239 8.566271 7.847426 4.015058 4.669431 7.827520 8.508110 8.106903 8.197840 6.272524 2.491814 4.342846 0.000000 8.660409 8.862800 8.811752 6.177816 7.728356 8.289723 7.811309 5.441706 6.041513 6.320448 4.710435 8.626880 3.949202 8.380515 8.480598 6.255558 3.454771 7.200850 8.451835 7.470144 3.437357 2.178069 2.184473 1.095536 5.952860 8.270418 9.360088 8.272800 6.364256 4.885616 4.878222 9.694586 8.570580 5.350799 6.514723 7.277713 8.179269 7.276960 9.334690 7.685353 4.338191 2.504834 2.522633 0.000000 0.3042420 0.2238144 0.1713622 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= 275 275 275 275 275 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 15376 LenP2D= 49367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.84D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1036.05329999700 -1035.96046537839 0.092834618605 -1036.36143682480 -0.400971446403 -1036.25552744041 0.105909384390 -1036.46877750139 -0.213250060983 -1036.52782772855 -0.059050227163 -1036.52870543067 -0.000877702115 -1036.52894568433 -0.000240253667 -1036.52896677414 -0.000021089803 -1036.52876381321 0.000202960925 -1036.52876299098 0.000000822229 -1036.52876472520 -0.000001734215 -1036.52876487085 -0.000000145654 -1036.52876500682 -0.000000135964 -1036.52876500958 -0.000000002768 -1036.52876500979 -0.000000000211 -1036.52876500990 -0.000000000102 -1036.52876500993 -0.000000000035 -1036.52876501 18 1.032490829787e+03 -6.599713799365e+03 2.437660323051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13698571e+00 -8.10460094e-01 -1.90796446e+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 8 8 8 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 0.003774220 0.005176726 0.011413444 -0.008791755 0.071763343 -0.004044231 0.022083747 -0.053739055 0.042099117 -0.005346800 0.005169722 0.004557198 0.010574574 0.005498390 -0.013740850 0.004442321 -0.006024020 -0.002007613 0.007610292 -0.006289689 0.002266736 -0.006732486 0.017117286 0.005639213 -0.001348879 0.001948991 -0.003953640 0.009061412 -0.014527746 0.005043224 0.000174317 0.005027338 -0.008713533 0.004423587 0.002528158 -0.000034491 0.006538141 -0.002298128 -0.005162945 0.007751186 -0.052767718 -0.008672346 -0.015785685 0.035452869 -0.036742966 -0.012333604 0.001425538 0.005633858 -0.002572653 0.003173075 -0.000841128 0.002190041 0.003481500 -0.003079585 0.013485501 0.000291777 -0.013751567 -0.011542037 -0.007397636 0.009681148 -0.001062678 -0.006662211 0.004990090 -0.001924371 0.001912535 -0.000548407 -0.002271193 -0.005965421 0.008644098 -0.012025002 0.001930157 -0.000148985 0.000965965 -0.004179756 -0.007995880 -0.002953206 -0.001419054 0.012342496 -0.006053307 0.000920627 0.007011599 -0.002761827 0.005502591 -0.008657802 0.000624590 0.002404734 0.004544798 0.002232113 -0.001515467 -0.000659383 0.000562440 0.001131544 0.000495894 0.001002950 -0.000329195 0.000458773 0.001264457 0.002058421 -0.000383439 0.004896357 -0.000005128 0.002026398 -0.000773506 -0.002066628 -0.000125214 -0.000627112 0.002261434 0.004580434 0.004002569 0.001427149 -0.003366364 -0.003843789 0.000623968 -0.005290419 -0.001541010 -0.006842028 -0.004071740 -0.000561725 -0.006441868 -0.002663948 0.002394461 -0.001997999 0.001880600 -0.002167999 0.004106699 -0.003458503 -0.002231098 -0.002366584 0.003879823 -0.004803517 0.000500759 0.000926035 0.071763343 0.012271045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.54554578924 -1036.54557850035 -0.000032711106 -1036.54557650472 0.000001995629 -1036.54557884806 -0.000002343342 -1036.54557888393 -0.000000035867 -1036.54557889889 -0.000000014966 -1036.54557890007 -0.000000001179 -1036.54557890013 -0.000000000065 -1036.54557890012 0.000000000014 -1036.54557890 9 1.031368595948e+03 -6.561954169943e+03 2.419478175230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831340 -18.791433 -18.791183 -10.052713 -10.051892 -9.950916 -9.950600 -9.935249 -9.928917 -9.922449 -9.921611 -9.921141 -9.920089 -9.919815 -9.917276 -9.910579 -9.910539 -9.910027 -9.909014 -9.908911 -9.908807 -9.908584 -9.907544 -9.891841 -1.041738 -0.999270 -0.957778 -0.814454 -0.788895 -0.766460 -0.747346 -0.721582 -0.701134 -0.684256 -0.678019 -0.667945 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1.586283 1.656638 1.703952 1.739908 22.314014 22.407670 22.444196 22.456434 22.501085 22.569410 22.572978 22.577812 22.603469 22.619340 22.637609 22.650240 22.666634 22.681597 22.693996 22.704694 22.712472 22.718855 22.729518 22.794001 22.820695 41.487281 41.514340 41.536633 29.114495 29.116405 29.116212 15.955514 15.955795 15.954982 15.955141 15.957066 15.956326 15.958600 15.952865 15.955118 15.953258 15.953608 15.956837 15.955582 15.955935 15.955775 15.957281 15.954354 15.955831 15.955030 15.954213 15.956220 2.461648 2.702632 2.830224 1.398826 1.453551 1.418843 1.484944 1.492069 1.555814 1.556080 1.560418 1.561586 1.810936 1.468477 1.598667 1.675180 1.493778 1.475515 1.426265 1.383365 1.366117 1.497868 1.146918 1.112475 1.197631 1.440089 1.270115 1.331379 1.967397 1.332461 1.461322 1.409243 1.306594 1.844901 1.415101 1.362570 1.437235 1.471486 1.434053 1.086057 1.503427 1.252233 1.290815 1.378805 1.878415 1.413755 1.314847 1.101398 1.362208 1.376013 1.392101 1.281223 2.211212 1.606558 1.658156 2.192141 1.230486 2.503450 1.168735 1.169858 1.286187 2.225024 1.905062 1.869789 1.377835 1.355528 1.562753 1.990861 1.646047 1.233668 1.355764 1.505836 1.550061 1.258784 1.380475 1.180623 1.165457 1.524680 1.199401 1.290497 1.649842 1.219338 1.277296 1.297964 1.507220 1.257842 1.513334 1.529115 1.369360 1.305443 1.514713 1.375629 1.321679 1.582516 1.365348 1.573104 1.516399 1.276513 1.397020 1.586460 1.476310 1.429713 1.437331 1.421006 1.452092 1.673291 1.814713 1.427117 1.629792 1.579527 1.607427 1.661476 1.436473 1.968850 1.556123 1.593935 1.480798 1.622838 1.475997 1.580916 1.764247 1.730282 1.814019 1.734094 1.691646 1.772810 1.707235 1.657340 1.758320 1.661892 1.912939 2.016078 1.781714 1.717765 1.790307 1.947181 2.099031 1.722446 1.931101 2.186889 1.959692 1.976900 1.898687 1.968795 1.900017 2.197179 2.232639 1.898823 2.007947 2.346051 2.084595 2.387687 2.031765 2.611112 2.181342 2.665831 2.240533 2.066896 2.462256 2.286633 2.030752 1.969825 2.134896 2.491119 2.259420 2.381375 1.977892 2.900163 2.362848 2.473106 2.044154 2.465427 2.553585 2.189755 2.324283 2.216348 2.338593 2.195028 2.423527 2.442149 2.494326 2.544315 2.348324 2.482366 2.649737 2.685797 2.599474 2.871824 2.754613 2.691823 2.883507 2.820003 2.907969 2.721020 2.852372 3.016390 2.888557 3.000909 2.974988 2.840888 2.962458 2.877601 2.982988 3.054335 2.817870 2.837757 2.693147 3.021037 2.820985 2.692949 2.750605 2.713065 2.979003 2.654493 3.025396 2.865222 2.698926 2.942783 2.985507 2.876182 3.030776 2.829169 2.763629 2.969551 3.166700 2.933512 2.958670 3.185276 3.506380 4.992850 4.947605 5.363046 57.411468 57.401934 57.403237 57.400006 57.410481 57.416742 57.411081 57.403689 57.404368 57.412061 57.399978 57.395271 57.400526 57.388696 57.400465 57.397160 57.386286 57.385071 57.394544 57.390273 57.404767 105.848673 105.843484 105.838369 1.031368595948D+03 PT6999.400S 2018-04-24T20:03:58.000+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 O O O 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 -0.183332 -0.128343 -0.125979 -0.288056 -0.258123 -0.334279 -0.224857 0.127031 -0.094358 0.282795 -0.623018 -0.506603 0.147113 0.119031 0.143671 -0.605310 0.270622 -0.761156 -0.217004 -0.207719 -0.384893 -0.388360 -0.269120 -0.254044 0.255365 0.243933 0.269979 0.269116 0.244159 0.231756 0.229721 0.219873 0.226775 0.253355 0.227710 0.247991 0.211301 0.226835 0.218969 0.219066 0.259227 0.241623 0.234831 0.232710 0.00000 -9.95092 -9.95060 -9.93525 -9.92892 -9.92245 -9.92161 -9.92114 -9.92009 -9.91981 -9.91728 -9.91058 -9.91054 -9.91003 -9.90901 -9.90891 -9.90881 -9.90858 -9.90754 -9.89184 -1.04174 -0.99927 -0.95778 -0.81445 -0.78890 -0.76646 -0.74735 -0.72158 -0.70113 -0.68426 -0.67802 -0.66795 -0.63164 -0.62038 -0.59050 -0.58311 -0.57153 -0.54698 -0.53657 -0.52735 -0.51915 -0.48524 -0.47900 -0.46207 -0.45602 -0.44164 -0.43666 -0.42857 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0.47489 0.48009 0.49090 0.49833 0.50308 0.51321 0.51480 0.51960 0.52398 0.53589 0.54749 0.55226 0.55991 0.57618 0.59475 0.59918 0.61060 0.61943 0.62809 0.63491 0.65304 0.65467 0.68049 0.70333 0.71045 0.71739 0.72776 0.73448 0.75370 0.75792 0.77575 0.78335 0.80260 0.81405 0.81635 0.84062 0.86237 0.87282 0.87712 0.88329 0.88856 0.90921 0.91969 0.92748 0.93582 0.93845 0.95483 0.96269 0.96986 0.97232 0.99077 1.00994 1.02401 1.03304 1.06217 1.06965 1.09173 1.10274 1.10951 1.11979 1.13615 1.14456 1.16376 1.18042 1.18842 1.19150 1.19546 1.21920 1.22575 1.23844 1.25641 1.29013 1.31444 1.33061 1.33834 1.40826 1.42600 1.46631 1.48842 1.55102 1.58628 1.65664 1.70395 1.73991 22.31401 22.40767 22.44420 22.45643 22.50108 22.56941 22.57298 22.57781 22.60347 22.61934 22.63761 22.65024 22.66663 22.68160 22.69400 22.70469 22.71247 22.71886 22.72952 22.79400 22.82070 41.48728 41.51434 41.53663 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 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-0.00179 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85907 0.96585 0.89369 1.20117 1.04561 1.13598 0.45154 0.20435 0.30517 1.13255 0.85908 0.98331 0.84667 1.04792 1.06839 1.25431 0.35765 0.19544 0.40971 1.13256 0.85909 0.98450 0.84495 1.00406 1.21670 1.14919 0.34637 0.35381 0.26242 1.17433 0.81389 0.71485 0.70198 0.82270 0.89686 0.89489 0.03411 0.13548 0.08082 1.17427 0.81397 0.72037 0.64741 0.87546 0.84217 0.92717 0.06066 0.00646 0.23477 1.17426 0.81394 0.71831 0.67055 0.90939 0.89363 0.84847 0.22258 0.05211 0.03060 1.17425 0.81398 0.71561 0.65469 0.87601 0.87628 0.89512 0.04309 0.08163 0.08806 1.17435 0.81368 0.74065 0.50103 0.88560 0.90302 0.80045 -0.06124 -0.12312 0.24222 1.17436 0.81403 0.72259 0.56853 0.85426 0.88776 0.85835 0.05205 0.09328 0.07148 1.17439 0.81381 0.74209 0.47120 0.88444 0.90911 0.77244 -0.10307 -0.14400 0.21713 1.17425 0.81407 0.72023 0.68405 0.87522 0.90083 0.90374 0.14702 0.18110 0.20724 1.17428 0.81414 0.72452 0.66031 0.90797 0.88861 0.87291 0.19841 0.12848 0.12018 1.17433 0.81370 0.74786 0.48942 0.89540 0.86288 0.84896 -0.04582 0.05008 0.02786 1.17469 0.81375 0.80449 0.29484 0.73748 0.89129 0.78735 0.16424 0.05539 0.12609 1.17469 0.81380 0.80462 0.28502 0.71760 0.78126 0.91721 0.15423 0.08163 0.09510 1.17422 0.81412 0.72132 0.71376 0.92675 0.86926 0.90050 0.21821 0.11863 0.15503 1.17438 0.81379 0.75204 0.44014 0.91531 0.84365 0.82303 -0.11296 -0.00536 0.08788 1.17423 0.81427 0.72344 0.71710 0.91522 0.87928 0.91691 0.19380 0.17003 0.23358 1.17444 0.81416 0.75068 0.51204 0.86688 0.86124 0.85677 0.10686 0.09307 0.17881 1.17446 0.81413 0.75266 0.51022 0.87359 0.87875 0.82417 0.10944 0.15051 0.11026 1.17438 0.81395 0.75246 0.55187 0.92082 0.84938 0.84514 0.06529 0.22368 0.17269 1.17437 0.81400 0.74937 0.56316 0.91383 0.86265 0.84359 0.07346 0.20934 0.17662 1.17439 0.81413 0.75193 0.54084 0.91261 0.84890 0.84972 0.03688 0.15031 0.19020 1.17441 0.81413 0.75419 0.53925 0.93044 0.84257 0.83130 0.15302 0.09785 0.11733 0.51363 0.23924 0.51391 0.21600 0.50683 0.21455 0.50921 0.22279 0.51592 0.24199 0.50943 0.26346 0.51221 0.25749 0.51210 0.27068 0.51071 0.26154 0.50995 0.23035 0.50670 0.26566 0.50884 0.25051 0.51414 0.27039 0.51032 0.27294 0.51491 0.27309 0.51520 0.27253 0.51853 0.22444 0.51644 0.24848 0.51613 0.25286 0.51607 0.25397 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 O O O 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 -0.194964 -0.155026 -0.153661 -0.269909 -0.302714 -0.333840 -0.218723 0.123363 -0.096689 0.262469 -0.607738 -0.489825 0.135323 0.150382 0.174836 -0.611791 0.268104 -0.737883 -0.214943 -0.198183 -0.369644 -0.380389 -0.269915 -0.254487 0.247129 0.270092 0.278625 0.267997 0.242090 0.227108 0.230297 0.217212 0.227747 0.259698 0.227639 0.240649 0.215477 0.216733 0.212000 0.212272 0.257038 0.235077 0.231004 0.229961 0.00000 -1.01848620e+00 -1.02204549e+00 -1.76071940e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5887 -2.5978 -4.4753 5.7860 -137.9212 -145.3245 -146.6974 -11.1554 -15.0705 -4.8387 5.3932 -2.0101 -3.3831 -11.1554 -15.0705 -4.8387 -39.7697 -60.8918 -15.3035 -48.6574 -19.3835 -22.9577 -27.9748 -3.6743 -9.1193 16.3332 -4449.2285 -3365.2755 -1488.0492 -110.3058 -162.2850 -96.3507 55.3178 -66.3272 17.7559 -1425.5126 -1087.1240 -760.7614 -35.0023 -20.1247 16.3828 0 -1036.5455789 8.66E-9 3.706E-5 4.009707,-1.4944919,-2.5152151,-8.2937662,-11.204585,-3.5974421 C01 [X(C21H20O3)] -1.0184862 -1.0220455 -1.7607194 @ 0.000036986 -0.000177291 0.000058437 0.000003902 -0.000114693 0.000048304 0.000031380 -0.000019599 0.000015225 0.000010646 -0.000007041 -0.000062156 0.000011531 0.000007861 0.000059642 -0.000012195 -0.000007692 0.000027381 -0.000038111 0.000008331 -0.000003186 0.000001905 -0.000057709 0.000010409 0.000042788 -0.000008267 0.000060096 0.000049669 0.000066877 0.000008813 -0.000029117 0.000019119 0.000007346 -0.000032792 -0.000018022 -0.000027484 0.000011689 -0.000010039 0.000000948 -0.000029357 0.000173015 -0.000105590 -0.000089565 0.000152306 0.000035911 0.000060976 -0.000050960 -0.000010059 0.000024495 -0.000013482 -0.000007981 -0.000012459 0.000008250 -0.000030763 0.000025431 -0.000004338 -0.000006832 -0.000028942 0.000029784 0.000010889 -0.000006501 -0.000011978 -0.000019782 -0.000018895 0.000025309 -0.000017818 -0.000004832 0.000006031 -0.000005551 -0.000009857 -0.000006590 -0.000008276 -0.000009629 0.000008918 0.000030397 0.000005068 -0.000000706 -0.000027504 0.000014422 0.000012848 -0.000024698 -0.000008403 -0.000003146 0.000011376 0.000000147 -0.000000728 -0.000010894 -0.000004535 -0.000005346 -0.000013995 0.000003779 -0.000000271 -0.000011660 0.000019410 -0.000000946 0.000004201 0.000019671 -0.000005771 0.000029615 -0.000034333 0.000008016 -0.000013703 -0.000031563 0.000010559 -0.000007714 0.000011993 -0.000003311 -0.000001104 0.000006682 0.000001012 0.000020008 0.000020197 -0.000003540 0.000018404 -0.000004816 0.000009501 -0.000002375 0.000008504 -0.000003164 0.000009905 -0.000013252 -0.000002433 -0.000012152 0.000004649 -0.000005606 -0.000005339 -0.000007068 -0.000001196 -0.000016304 0.000000305 -0.000003871 -0.000014385 300.2228999999998 AuxInfo=1/0/N:18,24,23,20,19,22,21,16,12,11,9,17,13,10,7,4,8,6,5,15,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.3,20.3,21.3,22.1,23.1/rA:44OO1O1CCCCC3CC3CCC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7s8;s9;s7;s8;s1s2s5;s1s3s6;s10;s11s13;s9;s12;s16s19;s13;s17;s21;s22s23;s4;s5;s6;s7;s9;s11;s11;s12;s12;s16;s16;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000282478 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:18,24,23,20,19,22,21,16,12,11,9,17,13,10,7,4,8,6,5,15,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.3,20.3,21.3,22.1,23.1/rA:44OO1O1CCCCC3CC3CCC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7s8;s9;s7;s8;s1s2s5;s1s3s6;s10;s11s13;s9;s12;s16s19;s13;s17;s21;s22s23;s4;s5;s6;s7;s9;s11;s11;s12;s12;s16;s16;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-494.inp" -scrdir="/scratch/" chk=000282478-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 000282478 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000066 0.022280 0.007972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.015335e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2074.5618044395 280 656 280 85 85 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 44 44 44 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 0 300.2228999999998 AuxInfo=1/0/N:18,24,23,20,19,22,21,16,12,11,9,17,13,10,7,4,8,6,5,15,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.3,20.3,21.3,22.1,23.1/rA:44OO1O1CCCCC3CC3CCC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7s8;s9;s7;s8;s1s2s5;s1s3s6;s10;s11s13;s9;s12;s16s19;s13;s17;s21;s22s23;s4;s5;s6;s7;s9;s11;s11;s12;s12;s16;s16;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337164 0.000000 2.342519 4.623352 0.000000 3.265925 3.266011 4.243587 0.000000 2.415495 2.518394 3.604686 1.573799 0.000000 2.408233 3.591039 2.515398 2.627928 1.546404 0.000000 3.757854 4.991047 3.069803 3.054832 2.622716 1.531410 0.000000 4.039059 4.670161 4.162825 1.536607 2.624615 2.897049 2.540648 0.000000 4.619749 3.898993 5.782677 1.572218 2.601673 3.871499 4.150285 2.501969 0.000000 4.288703 5.335048 3.759867 2.564441 2.984616 2.549079 1.521319 1.371611 3.554026 0.000000 5.626137 4.967150 6.678061 2.549442 3.951466 5.115625 5.200704 2.964668 1.550499 4.216353 0.000000 4.971059 5.824040 4.429318 3.970029 3.414042 2.563525 1.555867 3.550916 4.613669 2.526760 5.773074 0.000000 5.160050 5.624324 5.293393 2.517327 3.942404 4.366370 3.935630 1.492685 2.950931 2.527398 2.573336 4.857289 0.000000 1.452482 1.232948 3.527073 2.512953 1.530764 2.400092 3.804263 3.728041 3.536755 4.222298 4.700180 4.753905 4.854610 0.000000 1.450999 3.523140 1.231294 3.252188 2.415361 1.531843 2.580777 3.507200 4.736943 3.318599 5.770305 3.898726 4.776270 2.363210 0.000000 5.690008 6.858327 4.719381 3.985076 4.490352 3.892127 2.522041 2.572510 4.743756 1.524167 5.133230 3.031642 3.089734 5.736876 4.574159 0.000000 5.834996 5.749161 6.415002 2.877884 4.438992 5.251015 5.030654 2.526218 2.603773 3.733395 1.522812 5.781524 1.426374 5.246671 5.737412 4.347861 0.000000 4.853428 3.378680 6.494310 2.620182 3.025837 4.526038 5.177409 3.918491 1.546535 4.897895 2.515922 5.523547 4.423070 3.500283 5.328651 6.185175 3.894925 0.000000 6.251723 7.189215 5.393186 4.883461 4.699722 3.893525 2.525024 4.050198 5.383409 2.866996 6.274065 1.516699 5.047048 6.099922 5.074669 2.548717 6.028247 6.497387 0.000000 6.505919 7.583157 5.475811 4.891067 5.085494 4.344868 2.834236 3.704101 5.446376 2.519737 6.035373 2.522025 4.385138 6.460657 5.301344 1.525195 5.474908 6.771775 1.357855 0.000000 5.915706 6.738759 5.592478 3.784914 5.084482 5.206539 4.566986 2.546494 4.375100 3.102278 3.861457 5.572529 1.424920 5.900272 5.376974 3.106890 2.450296 5.833173 5.500524 4.546811 0.000000 7.062237 6.961220 7.570763 4.262601 5.833365 6.617671 6.323465 3.821799 3.906241 4.931902 2.533243 7.070684 2.455635 6.540939 6.995811 5.272326 1.416577 5.033085 7.148674 6.430078 2.804189 0.000000 7.125491 7.791753 6.888722 4.920926 6.336244 6.582367 5.965436 3.842495 5.254937 4.481850 4.361913 6.904797 2.471358 7.071265 6.702774 4.321606 2.841480 6.642947 6.717519 5.673105 1.408002 2.438172 0.000000 7.643520 7.899341 7.791393 5.119971 6.659328 7.197927 6.727332 4.346206 5.068601 5.245006 3.843208 7.563899 2.853706 7.358630 7.425596 5.272351 2.464886 6.308992 7.455130 6.522606 2.441597 1.409749 1.415165 0.000000 3.045190 2.994580 4.281961 1.111234 2.195116 3.237943 3.852460 2.153094 2.166731 3.308360 2.672447 4.958945 2.697196 2.440349 3.373233 4.677510 2.910344 2.907061 5.870832 5.766356 3.813264 4.131045 4.809055 4.948823 0.000000 3.291941 2.788981 4.531464 2.206305 1.100558 2.203913 3.112453 3.288994 2.573550 3.580649 4.100427 3.404007 4.557030 2.164291 3.339788 4.991027 4.857469 2.654454 4.731233 5.326324 5.808264 6.259138 7.019600 7.216514 2.968830 0.000000 2.829803 3.821251 2.971233 3.541502 2.164267 1.112383 2.160584 3.935732 4.582312 3.471339 5.961034 2.619487 5.421751 2.781552 2.105583 4.676595 6.244298 4.991366 4.089602 4.827581 6.286711 7.634611 7.667974 8.266246 4.175444 2.387206 0.000000 4.030284 5.662206 2.651990 3.957678 3.505337 2.142106 1.111277 3.287386 5.180920 2.129207 6.134980 2.151589 4.546382 4.435991 2.635103 2.663214 5.787581 6.221394 2.782016 2.942880 4.884487 6.995512 6.274330 7.214169 4.593900 4.096239 2.601335 0.000000 5.186450 4.629929 6.069882 2.167068 2.897570 3.914046 3.897201 2.639629 1.110656 3.354643 2.179801 4.009147 3.206347 4.139334 5.053324 4.364313 3.017213 2.177369 4.639711 4.797856 4.581248 4.292614 5.506560 5.388075 3.058087 2.620416 4.513719 4.978794 0.000000 5.640616 4.737182 6.957335 2.980219 4.305130 5.594917 5.911835 3.670301 2.167439 5.004859 1.110933 6.618014 3.244010 4.702355 6.038842 6.022919 2.143832 2.569428 7.241845 7.018702 4.415133 2.817796 4.777989 4.130522 2.702878 4.513513 6.433357 6.809291 3.060045 0.000000 6.625172 5.801501 7.667118 3.486667 4.763633 5.930772 5.907575 3.805395 2.180108 4.923440 1.107770 6.244973 3.343543 5.605124 6.735045 5.673855 2.167732 2.860796 6.616485 6.402804 4.542753 2.784226 4.869425 4.148905 3.745561 4.707433 6.695960 6.886752 2.407229 1.767341 0.000000 5.140179 6.083785 4.486034 4.764296 3.895828 2.835861 2.191459 4.509378 5.473058 3.477265 6.736571 1.109329 5.879013 5.038822 4.047561 3.958425 6.817768 6.200211 2.160541 3.321096 6.565395 8.131674 7.923830 8.624856 5.695854 3.816009 2.464183 2.434714 4.912695 7.521134 7.227175 0.000000 5.091093 5.477167 5.046399 3.680214 3.126396 2.776005 2.204283 3.562847 3.988355 2.898613 5.248105 1.111320 4.837808 4.553483 4.280451 3.604357 5.514264 4.745672 2.169118 3.159834 5.779474 6.836659 7.054631 7.514928 4.751525 2.797358 2.780451 3.082455 3.262403 6.100923 5.603118 1.777424 0.000000 6.358863 7.324290 5.588946 4.209653 5.034140 4.714563 3.466097 2.719690 4.714807 2.177200 4.783994 3.901511 2.688021 6.287624 5.386933 1.104780 3.811615 6.235750 3.301038 2.151867 2.529816 4.526759 3.537037 4.424012 4.834084 5.499647 5.568472 3.733415 4.337168 5.709226 5.211041 4.907428 4.267061 0.000000 5.830108 7.306467 4.472664 4.631343 5.071449 4.267661 2.956060 3.211508 5.596321 2.187031 5.925605 3.690551 3.623834 6.140143 4.620383 1.113029 4.994235 7.024603 3.213258 2.157369 3.264153 5.805354 4.422863 5.582821 5.154766 5.716531 5.054344 2.676422 5.346606 6.720545 6.558015 4.438226 4.449542 1.769178 0.000000 4.546420 2.832482 6.428537 2.843132 3.243547 4.784973 5.635204 4.269355 2.202782 5.358808 2.848192 6.208194 4.689699 3.234247 5.286493 6.723772 4.136962 1.105199 7.258695 7.470962 6.027001 5.179887 6.779599 6.424154 2.704066 3.121989 5.290811 6.597574 3.104046 2.473107 3.384709 6.838216 5.540549 6.791235 7.450338 0.000000 4.699402 3.131860 6.373386 2.981466 2.801206 4.230602 5.012677 4.314797 2.226950 5.053583 3.501797 5.177697 5.104391 3.274946 5.157554 6.385482 4.789835 1.103778 6.294681 6.784346 6.512384 6.014494 7.454286 7.244389 3.439711 2.094881 4.458423 6.060049 2.508721 3.656404 3.806342 5.696652 4.326653 6.594267 7.234060 1.778952 0.000000 5.956818 4.382152 7.571246 3.561086 4.085728 5.547206 6.066971 4.684244 2.182753 5.681035 2.667202 6.259049 4.964451 4.597688 6.415050 6.838476 4.176374 1.106193 7.101597 7.354255 6.363156 5.118815 7.013430 6.482610 3.841709 3.612398 5.983831 7.140187 2.563038 2.687680 2.580140 6.972505 5.390424 6.756592 7.745564 1.789636 1.778084 0.000000 7.175601 8.031295 6.306261 5.862058 5.583166 4.781906 3.518919 5.103882 6.224645 3.959612 7.141504 2.246582 6.061845 6.981886 6.003992 3.539133 6.966963 7.244095 1.098112 2.129625 6.507688 8.054119 7.667796 8.370408 6.885416 5.466775 4.789092 3.701780 5.379248 8.138957 7.374480 2.505385 2.706291 4.186312 4.140976 8.074512 6.953033 7.771141 0.000000 7.571642 8.663624 6.428079 5.879210 6.166463 5.438017 3.919609 4.610323 6.331906 3.509844 6.770581 3.517808 5.054849 7.546876 6.344994 2.237153 6.096655 7.693286 2.128732 1.098524 5.010780 6.884723 5.959370 6.830728 6.729216 6.383387 5.898770 3.914106 5.634369 7.787964 7.038112 4.211249 4.109127 2.499256 2.624401 8.424731 7.747814 8.194890 2.450314 0.000000 5.752609 6.936672 5.011933 4.124815 5.180717 4.981797 4.215201 2.756956 4.993892 2.875507 4.741918 5.312254 2.178588 5.973878 5.013719 2.661851 3.439602 6.452155 5.179601 4.158345 1.094601 3.897336 2.166086 3.430041 4.196030 5.989536 6.037453 4.292553 5.139375 5.303957 5.479656 6.219494 5.725033 2.333755 2.473291 6.640411 7.006331 7.094858 6.196793 4.604963 0.000000 7.736171 7.334352 8.466917 4.889384 6.437765 7.385799 7.193263 4.695585 4.241839 5.861767 2.711872 7.855923 3.445181 7.076011 7.808084 6.262742 2.171465 5.114423 7.975852 7.334456 3.901596 1.097494 3.432995 2.173251 4.717602 6.748097 8.357935 7.938454 4.659481 2.765585 2.644889 8.912559 7.501300 5.508636 6.858243 5.225846 6.161146 4.985390 8.835183 7.779030 4.994399 0.000000 7.826628 8.684988 7.344803 5.880211 7.225827 7.319825 6.618411 4.718240 6.319002 5.171491 5.456307 7.582880 3.459520 7.921848 7.324413 4.789480 3.936612 7.716385 7.274471 6.119593 2.173104 3.434558 1.095477 2.183583 5.739433 7.962107 8.402748 6.772062 6.545676 5.840449 5.950238 8.566270 7.847426 4.015058 4.669431 7.827519 8.508109 8.106902 8.197840 6.272523 2.491814 4.342846 0.000000 8.660409 8.862800 8.811753 6.177817 7.728356 8.289724 7.811309 5.441706 6.041513 6.320448 4.710436 8.626880 3.949203 8.380516 8.480599 6.255558 3.454771 7.200851 8.451835 7.470144 3.437357 2.178069 2.184473 1.095536 5.952860 8.270418 9.360088 8.272800 6.364256 4.885617 4.878222 9.694586 8.570580 5.350799 6.514723 7.277713 8.179270 7.276960 9.334691 7.685353 4.338191 2.504835 2.522633 0.000000 C21H20O3 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 0 300.2228999999998 AuxInfo=1/0/N:18,24,23,20,19,22,21,16,12,11,9,17,13,10,7,4,8,6,5,15,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.3,20.3,21.3,22.1,23.1/rA:44OO1O1CCCCC3CC3CCC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s7s8;s9;s7;s8;s1s2s5;s1s3s6;s10;s11s13;s9;s12;s16s19;s13;s17;s21;s22s23;s4;s5;s6;s7;s9;s11;s11;s12;s12;s16;s16;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3042420 0.2238144 0.1713622 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 15376 LenP2D= 49367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.84D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1036.08204533236 -1035.88283740920 0.199207923160 -1036.34739721967 -0.464559810476 -1036.27899676679 0.068400452885 -1036.48274040932 -0.203743642536 -1036.54218572332 -0.059445313994 -1036.54513185028 -0.002946126958 -1036.54541270295 -0.000280852679 -1036.54549785866 -0.000085155705 -1036.54550420425 -0.000006345587 -1036.54556959253 -0.000065388284 -1036.54556902569 0.000000566845 -1036.54557010162 -0.000001075939 -1036.54557031203 -0.000000210403 -1036.54557038326 -0.000000071231 -1036.54557038625 -0.000000002990 -1036.54557038639 -0.000000000137 -1036.54557038636 0.000000000023 -1036.54557038649 -0.000000000128 -1036.54557039 19 1.031368710035e+03 -6.561954313047e+03 2.419478228186e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944275. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 4.45D+02 9.38D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.68D+02 2.84D+00. 132 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 5.52D-01 6.62D-02. 132 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 2.46D-04 1.15D-03. 87 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 3.89D-08 1.36D-05. 9 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 5.36D-12 2.31D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.98D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 627 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.937 -13.802 235.705 20.613 21.931 176.751 451.116 -41.432 451.988 45.178 78.644 339.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6275.300S 2018-04-24T20:30:20.000+02:00 -18.83134 -18.79144 -18.79119 -10.05271 -10.05189 -9.95091 -9.95060 -9.93524 -9.92892 -9.92245 -9.92160 -9.92114 -9.92009 -9.91981 -9.91728 -9.91058 -9.91054 -9.91003 -9.90902 -9.90891 -9.90881 -9.90858 -9.90754 -9.89184 -1.04174 -0.99927 -0.95778 -0.81445 -0.78889 -0.76646 -0.74734 -0.72158 -0.70113 -0.68426 -0.67802 -0.66794 -0.63164 -0.62038 -0.59050 -0.58311 -0.57153 -0.54698 -0.53657 -0.52735 -0.51915 -0.48524 -0.47899 -0.46207 -0.45602 -0.44164 -0.43666 -0.42857 -0.41965 -0.41741 -0.40854 -0.39968 -0.39454 -0.39241 -0.39185 -0.38063 -0.37773 -0.37136 -0.36823 -0.36439 -0.36180 -0.35608 -0.35178 -0.33888 -0.33653 -0.33390 -0.32839 -0.32330 -0.31547 -0.30616 -0.29860 -0.29398 -0.29162 -0.28726 -0.27673 -0.25994 -0.24707 -0.24113 -0.22383 -0.22094 -0.19988 -0.08755 -0.06352 -0.06153 -0.04312 -0.02418 -0.00116 0.03380 0.06717 0.07029 0.07445 0.09013 0.09057 0.09242 0.09776 0.10233 0.11000 0.11301 0.11562 0.11649 0.12192 0.12626 0.12964 0.13194 0.14389 0.14765 0.15593 0.15651 0.15856 0.16202 0.16560 0.17008 0.17467 0.17842 0.18166 0.18366 0.19831 0.19890 0.20751 0.20917 0.21905 0.22272 0.22656 0.23288 0.24129 0.24165 0.25036 0.25882 0.26576 0.27341 0.27830 0.28026 0.28251 0.29393 0.29514 0.29869 0.30367 0.30772 0.30805 0.32098 0.32222 0.32806 0.32961 0.33501 0.34114 0.34432 0.35140 0.35608 0.36706 0.37285 0.37821 0.37983 0.38594 0.39287 0.40096 0.40387 0.40605 0.41148 0.41435 0.42483 0.43069 0.43278 0.43832 0.44331 0.44837 0.45212 0.45980 0.47040 0.47490 0.48009 0.49091 0.49833 0.50307 0.51322 0.51480 0.51959 0.52398 0.53590 0.54749 0.55227 0.55990 0.57616 0.59475 0.59919 0.61060 0.61942 0.62808 0.63490 0.65303 0.65467 0.68049 0.70332 0.71045 0.71741 0.72776 0.73449 0.75370 0.75792 0.77575 0.78335 0.80260 0.81406 0.81636 0.84063 0.86236 0.87283 0.87712 0.88330 0.88857 0.90923 0.91970 0.92749 0.93583 0.93847 0.95484 0.96269 0.96987 0.97232 0.99078 1.00995 1.02403 1.03306 1.06217 1.06965 1.09173 1.10275 1.10952 1.11983 1.13617 1.14457 1.16376 1.18043 1.18843 1.19150 1.19546 1.21921 1.22575 1.23843 1.25639 1.29014 1.31445 1.33061 1.33833 1.40827 1.42599 1.46632 1.48842 1.55103 1.58629 1.65662 1.70395 1.73988 22.31402 22.40767 22.44419 22.45643 22.50109 22.56941 22.57298 22.57781 22.60347 22.61934 22.63761 22.65024 22.66664 22.68160 22.69400 22.70469 22.71247 22.71886 22.72952 22.79400 22.82070 41.48728 41.51434 41.53663 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 O O O 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 -0.194954 -0.155034 -0.153661 -0.269868 -0.302732 -0.333705 -0.218734 0.123426 -0.096586 0.262323 -0.607814 -0.489800 0.135345 0.150360 0.174822 -0.611688 0.267987 -0.737900 -0.214966 -0.198178 -0.369558 -0.380362 -0.269885 -0.254508 0.247054 0.270071 0.278582 0.268004 0.242052 0.227113 0.230306 0.217214 0.227761 0.259697 0.227632 0.240654 0.215466 0.216733 0.211996 0.212269 0.257034 0.235067 0.230993 0.229974 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 O O O C C C C C C C C C C C C C C C C C C C C C -0.194954 -0.155034 -0.153661 -0.022814 -0.032660 -0.055123 0.049270 0.123426 0.145465 0.262323 -0.150395 -0.044824 0.135345 0.150360 0.174822 -0.124359 0.267987 -0.065047 -0.002970 0.014091 -0.112524 -0.145295 -0.038891 -0.024535 0.00000 1.01027056e+00 9.58567633e-01 -1.80076137e+00 2.58937266e+02 -1.38015606e+01 2.35704593e+02 2.06126213e+01 2.19312888e+01 1.76751173e+02 -9.8287 -0.0005 0.0004 0.0005 6.4317 14.0039 33.4452 45.0790 62.0483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3948 45.0051 62.0265 74.5608 86.9114 116.5263 130.9218 138.5052 171.8104 183.7440 201.1907 217.8648 254.2708 271.0568 283.8775 314.7295 335.5814 359.7055 374.5110 382.6248 402.7788 410.2679 432.0625 460.7808 479.8992 500.9410 522.6076 561.1863 568.4162 595.4272 600.4368 612.7492 635.4960 660.3073 673.5690 680.8109 729.4664 731.3046 745.6278 769.9425 781.1016 807.6982 810.2505 821.6788 849.7640 873.1736 897.9650 902.3043 913.2697 929.1650 934.5046 952.4022 960.0470 970.6464 981.6786 989.0443 992.6968 1014.3288 1031.0369 1053.4140 1063.0872 1074.6930 1079.8825 1104.8323 1113.3578 1117.5568 1140.7765 1148.4293 1162.2031 1166.2603 1175.6192 1179.6484 1187.7726 1211.8069 1217.2217 1226.7980 1245.3238 1250.1910 1264.0826 1277.2634 1287.3733 1292.8644 1301.4406 1311.8020 1318.9116 1321.6389 1327.6398 1341.9072 1364.8687 1373.7936 1376.2284 1379.1883 1400.2898 1439.8148 1450.4508 1452.9363 1453.7355 1468.6114 1482.6971 1487.0147 1579.9769 1608.8169 1659.9938 1678.0290 1700.2035 1768.9257 2932.4922 2945.7797 2947.7641 2953.9008 2954.7019 2960.2415 2970.3022 2981.8836 3001.8770 3013.8524 3034.0973 3070.6521 3075.0906 3085.0750 3100.8063 3114.2048 3131.2634 3132.1276 3147.8789 3163.7753 5.9317 6.4587 4.4897 2.8757 4.0389 3.6014 5.8147 11.2751 3.2680 2.7547 3.8218 1.2904 3.6860 3.4153 3.5491 4.4417 3.4420 4.8179 3.8901 2.5791 5.7884 2.9966 3.9626 3.1265 4.7628 3.9309 4.3106 3.9811 7.4497 5.8264 7.5922 5.2901 4.4507 2.3259 2.6744 2.8295 4.9380 2.3755 4.3711 1.6565 4.3099 6.9000 4.2306 5.4812 2.7066 1.3712 2.2439 3.5438 2.4225 2.2238 1.9446 1.7799 1.4027 1.2614 2.6138 1.3844 2.4597 3.0524 3.1572 2.3214 2.2642 2.4022 2.7040 5.8593 2.6205 2.1720 1.9862 1.7724 1.4401 1.1890 1.0817 1.2457 1.2461 1.9860 1.4040 1.4521 1.6360 1.5416 1.3304 1.7850 1.3580 1.9625 1.4092 1.4756 1.5181 1.3970 1.5254 1.7808 1.3746 1.6797 1.7346 3.9539 1.2019 2.4201 1.1316 1.0957 1.0979 1.0705 2.0791 1.1005 6.5943 6.2978 8.8980 6.4908 12.6675 12.6913 1.0694 1.0656 1.0801 1.0761 1.0693 1.0790 1.0837 1.0367 1.0987 1.0970 1.0883 1.0976 1.0875 1.0984 1.0842 1.0876 1.0878 1.0996 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