Gaussian 09 GINC-KIMIK2076 CBGUSER 000215565 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2169063999998 0 1 AuxInfo=1/0/N:12,10,11,21,22,17,18,23,24,8,9,15,16,6,5,13,14,19,20,7,1,2,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47FFONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3s5;s4;s4;s8;s9s10;s5;s7;s7;s13;s14;s13;s14;s1s15;s2s16;s17;s18;s19s21;s20s22;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14727.inp" -scrdir="/scratch/" chk=000215565.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215565 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 19 19 16 14 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 18.9984033 18.9984033 15.9949146 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 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 1 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 19 20 7 39 6 8 9 6 7 12 25 26 27 13 14 10 28 29 11 30 31 11 32 33 34 35 36 37 38 15 17 16 18 19 40 20 41 21 42 22 43 23 24 23 44 24 45 46 47 1.3348 1.3344 1.4407 0.9836 1.4983 1.5014 1.5019 1.549 1.5624 1.5291 1.118 1.11 1.1128 1.5322 1.5309 1.5453 1.1112 1.1042 1.5458 1.1044 1.1107 1.5396 1.1014 1.1021 1.1022 1.1014 1.0998 1.098 1.0935 1.401 1.4029 1.4013 1.4038 1.3971 1.0895 1.3973 1.0906 1.3981 1.0921 1.398 1.0915 1.3975 1.3974 1.3977 1.0904 1.3974 1.0906 1.0881 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 8 6 6 6 7 7 12 4 4 4 5 5 26 3 3 3 5 5 13 4 4 4 10 10 28 4 4 4 11 11 30 8 8 8 11 11 32 9 9 9 10 10 34 5 5 5 36 36 37 7 7 15 7 7 16 13 13 19 14 14 20 13 13 21 14 14 22 1 1 15 2 2 16 17 17 23 18 18 24 19 19 21 20 20 22 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 39 8 9 9 7 12 25 12 25 25 5 26 27 26 27 27 5 13 14 13 14 14 10 28 29 28 29 29 11 30 31 30 31 31 11 32 33 32 33 33 10 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 19 40 40 20 41 41 21 42 42 22 43 43 15 23 23 16 24 24 23 44 44 24 45 45 21 46 46 22 47 47 111.3828 112.0031 112.2326 104.9563 109.9729 110.3376 108.9622 110.5608 107.7212 109.2277 108.6878 112.7356 109.8757 110.9281 108.5965 105.9231 103.2547 109.1069 110.1059 111.7779 113.8524 108.5828 108.289 106.3851 112.1808 110.6568 112.2873 106.8897 108.3047 112.1466 106.5174 112.0373 110.6704 107.0334 105.7612 111.1213 111.0609 111.5292 110.978 106.4757 105.8646 111.0476 111.0564 111.0073 111.5044 106.4448 110.1438 111.0437 112.5894 107.4877 107.7116 107.6637 120.2847 119.9262 119.7832 120.8812 119.6218 119.477 117.9953 121.3288 120.6735 118.1403 121.2137 120.6418 120.7124 119.4641 119.8145 120.9526 119.6519 119.3945 118.1835 118.3562 123.4603 118.1302 118.3825 123.4874 120.6021 119.7752 119.6224 120.5399 119.8049 119.6551 117.4431 121.4535 121.1034 117.4025 121.4806 121.117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 7 7 7 12 12 12 25 25 25 6 6 6 12 12 12 25 25 25 6 6 6 7 7 7 25 25 25 3 3 5 5 14 14 3 3 5 5 13 13 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 7 7 17 17 7 7 15 15 7 7 18 18 7 7 16 16 13 13 40 40 14 14 41 41 13 13 42 42 14 14 43 43 1 1 15 15 2 2 16 16 17 17 44 44 18 18 45 45 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 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 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 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 23 23 23 23 24 24 24 24 5 13 14 5 26 27 5 26 27 10 28 29 10 28 29 11 30 31 11 30 31 4 26 27 4 26 27 4 26 27 3 13 14 3 13 14 3 13 14 36 37 38 36 37 38 36 37 38 15 17 15 17 15 17 16 18 16 18 16 18 11 32 33 11 32 33 11 32 33 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 19 40 19 40 21 42 21 42 20 41 20 41 22 43 22 43 1 23 1 23 2 24 2 24 23 44 23 44 24 45 24 45 21 46 21 46 22 47 22 47 19 46 19 46 20 47 20 47 -168.613 72.3753 -46.6995 -156.8967 79.6963 -38.1947 85.3357 -38.0713 -155.9623 -96.2086 144.8153 28.2699 25.8202 -93.1559 150.2987 96.5107 -27.6371 -144.4173 -25.3685 -149.5163 93.7034 -166.0381 -41.5553 74.458 71.7381 -163.7791 -47.7659 -48.1776 76.3052 -167.6816 -57.7548 59.3904 -177.1148 64.3367 -178.5181 -55.0233 -176.3811 -59.236 64.2589 -50.7164 68.2359 -170.9539 -172.5936 -53.6413 67.1689 69.039 -172.0087 -51.1985 -174.5682 6.3232 71.8724 -107.2362 -54.5501 126.3413 -151.4087 30.2311 -36.0163 145.6235 89.1969 -89.1633 -16.44 -137.6249 104.0448 99.7989 -21.386 -139.7163 -140.855 97.9601 -20.3701 15.3007 -105.2755 136.4833 139.5138 18.9376 -99.3036 -101.1143 138.3094 20.0682 0.6728 121.2753 -120.2198 121.5933 -117.8042 0.7007 -119.866 0.7364 119.2414 -179.6391 0.9079 -0.5292 -179.9823 179.8227 0.9161 0.7096 -178.197 -178.5209 2.2206 -0.1583 -179.4169 178.6313 -1.7328 0.2479 179.8838 179.9672 0.0351 -0.576 179.4919 -179.9582 0.0605 -0.6952 179.3235 -0.3836 179.8088 178.5192 -1.2884 -0.2346 179.8502 -179.8715 0.2134 -179.6485 0.2857 0.2834 -179.7824 179.9739 0.002 -0.0448 179.9832 -0.1068 179.9588 179.7011 -0.2333 0.1293 -179.8986 -179.9554 0.0167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15986 LenP2D= 50126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.05D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00210 0.00314 0.00323 0.00431 0.00531 0.00544 0.00634 0.01082 0.01499 0.01685 0.02055 0.02081 0.02088 0.02104 0.02113 0.02114 0.02118 0.02121 0.02122 0.02123 0.02124 0.02131 0.02135 0.02161 0.02205 0.02238 0.02374 0.02380 0.03650 0.03761 0.04313 0.04621 0.04792 0.04845 0.05040 0.05245 0.05321 0.05403 0.05624 0.05776 0.05794 0.06018 0.06144 0.06411 0.06824 0.07046 0.07988 0.08420 0.08525 0.09056 0.09091 0.09562 0.10601 0.11604 0.12588 0.13766 0.15294 0.15723 0.15859 0.15918 0.15989 0.16002 0.16008 0.16027 0.16055 0.16184 0.16322 0.16996 0.18055 0.18151 0.18555 0.20777 0.20968 0.21752 0.21991 0.22163 0.22540 0.23497 0.23545 0.23743 0.24451 0.24981 0.25035 0.25643 0.26605 0.27731 0.27996 0.28380 0.28662 0.29925 0.30207 0.30609 0.31358 0.31741 0.32030 0.32317 0.32486 0.32727 0.33007 0.33114 0.33247 0.33288 0.33448 0.33521 0.33577 0.33606 0.33807 0.34160 0.34303 0.34692 0.34732 0.34750 0.34765 0.34790 0.34981 0.35019 0.35095 0.37621 0.39603 0.41364 0.41809 0.42062 0.42437 0.45295 0.45599 0.45784 0.45917 0.46008 0.46074 0.46171 0.47568 0.48378 0.51560 0.58310 RFO step: Lambda=-8.85611657D-09. 1 2 3 0.00231358 0.00000465 0.00000000 0.00000561 0.00000441 0.00000441 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 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 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.66959 2.66843 2.79938 1.87229 2.81705 2.81783 2.82632 2.93669 2.97105 2.92116 2.09599 2.10241 2.08968 2.91798 2.92961 2.95440 2.09379 2.08434 2.97688 2.08620 2.09044 2.95477 2.08666 2.08855 2.08597 2.08705 2.08483 2.09644 2.08478 2.67857 2.67624 2.67794 2.68290 2.64991 2.06791 2.65287 2.06710 2.67166 2.06343 2.66766 2.06719 2.65477 2.65151 2.67024 2.06977 2.67142 2.06955 2.06669 2.06653 1.87582 1.99237 1.97618 1.80073 1.94311 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2.10243 2.08969 2.91796 2.92963 2.95422 2.09381 2.08434 2.97709 2.08621 2.09042 2.95467 2.08666 2.08857 2.08593 2.08706 2.08482 2.09644 2.08479 2.67857 2.67625 2.67793 2.68291 2.64991 2.06792 2.65286 2.06710 2.67165 2.06343 2.66766 2.06719 2.65476 2.65151 2.67025 2.06977 2.67142 2.06955 2.06669 2.06653 1.87581 1.99249 1.97639 1.80096 1.94319 1.91549 1.86496 1.97237 1.87497 1.88846 1.93412 1.95964 1.89439 1.91454 1.89464 1.86402 1.89905 1.84218 1.90116 1.94496 1.97855 1.89261 1.85194 1.89158 1.93425 1.91387 1.98705 1.88336 1.86925 1.92914 1.89954 1.96514 1.91921 1.88099 1.80890 1.95853 1.92210 1.96473 1.93019 1.87966 1.82523 1.94586 1.93075 1.94141 1.94831 1.87355 1.88475 1.94718 1.97283 1.86149 1.90407 1.88995 2.08524 2.11626 2.08169 2.13746 2.07220 2.07224 2.07152 2.13145 2.07999 2.07493 2.13680 2.07139 2.10214 2.07038 2.11066 2.11004 2.07156 2.10155 2.06139 2.06779 2.15399 2.05809 2.06952 2.15557 2.11030 2.08955 2.08334 2.10773 2.09189 2.08355 2.04667 2.10134 2.13517 2.04586 2.10203 2.13530 -1.06799 3.12595 1.09678 -2.71217 1.42333 -0.63320 1.51686 -0.63082 -2.68735 -1.45199 2.77687 0.71333 0.70030 -1.35402 2.86562 1.56723 -0.57931 -2.64183 -0.59570 -2.74224 1.47843 -2.97266 -0.79913 1.23171 1.11351 -2.99615 -0.96531 -0.93026 1.24327 -3.00908 -1.07514 0.94899 3.08993 1.09004 3.11417 -1.02808 -3.11144 -1.08731 1.05363 -0.92909 1.11111 -3.03717 -3.10938 -1.06917 1.06572 1.09990 3.14011 -1.00818 -3.09925 0.04208 1.12525 -2.01661 -1.06426 2.07707 -2.63415 0.56272 -0.51722 2.67966 1.65243 -1.43388 -0.52863 -2.65303 1.53647 1.51079 -0.61361 -2.70730 -2.66068 1.49811 -0.59559 0.26569 -1.83400 2.36568 2.38977 0.29007 -1.79344 -1.79567 2.38782 0.30432 0.15363 2.25629 -1.93459 2.27387 -1.90665 0.18565 -1.90586 0.19680 2.28911 -3.13062 0.03390 0.01124 -3.10743 3.13683 -0.00241 -0.00503 3.13892 -3.08871 0.06436 -0.00240 -3.13251 3.09166 -0.04100 0.00326 -3.12940 3.13787 -0.00916 -0.02596 3.11020 -3.13712 0.00035 -0.00657 3.13090 -0.00385 3.14039 3.13533 -0.00361 -0.00205 -3.13778 3.13046 -0.00527 3.13658 0.00061 0.00044 -3.13553 3.13833 -0.00470 0.00088 3.14104 0.00611 -3.14121 -3.13812 -0.00226 -0.00003 -3.14016 3.13573 -0.00440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.018128 0.002314 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.502656e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 19 20 7 39 6 8 9 6 7 12 25 26 27 13 14 10 28 29 11 30 31 11 32 33 34 35 36 37 38 15 17 16 18 19 40 20 41 21 42 22 43 23 24 23 44 24 45 46 47 1.4127 1.4121 1.4814 0.9908 1.4907 1.4911 1.4956 1.554 1.5722 1.5458 1.1091 1.1125 1.1058 1.5441 1.5503 1.5634 1.108 1.103 1.5753 1.104 1.1062 1.5636 1.1042 1.1052 1.1038 1.1044 1.1032 1.1094 1.1032 1.4174 1.4162 1.4171 1.4197 1.4023 1.0943 1.4038 1.0939 1.4138 1.0919 1.4117 1.0939 1.4048 1.4031 1.413 1.0953 1.4137 1.0952 1.0936 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 8 6 6 6 7 7 12 4 4 4 5 5 26 3 3 3 5 5 13 4 4 4 10 10 28 4 4 4 11 11 30 8 8 8 11 11 32 9 9 9 10 10 34 5 5 5 36 36 37 7 7 15 7 7 16 13 13 19 14 14 20 13 13 21 14 14 22 1 1 15 2 2 16 17 17 23 18 18 24 19 19 21 20 20 22 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 39 8 9 9 7 12 25 12 25 25 5 26 27 26 27 27 5 13 14 13 14 14 10 28 29 28 29 29 11 30 31 30 31 31 11 32 33 32 33 33 10 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 19 40 40 20 41 41 21 42 42 22 43 43 15 23 23 16 24 24 23 44 44 24 45 45 21 46 46 22 47 47 107.4768 114.1545 113.2266 103.1742 111.3321 109.7451 106.853 113.0137 107.4312 108.2018 110.8152 112.2788 108.5404 109.6981 108.5579 106.7967 108.8054 105.5476 108.9309 111.4337 113.369 108.4368 106.1296 108.3703 110.8219 109.655 113.8439 107.9058 107.0899 110.5417 108.8255 112.6023 109.9623 107.7744 103.656 112.2041 110.1426 112.5614 110.5887 107.6927 104.5762 111.4662 110.6392 111.2213 111.6475 107.3522 107.9867 111.5644 113.0362 106.6598 109.0922 108.2861 119.4749 121.2534 119.2717 122.464 118.7319 118.73 118.6906 122.1242 119.1724 118.8859 122.4295 118.6814 120.4436 118.6247 120.9316 120.8962 118.6939 120.4079 118.1095 118.4765 123.4133 117.9199 118.5758 123.5039 120.9115 119.7221 119.3662 120.7647 119.8568 119.3777 117.2659 120.3976 122.3357 117.219 120.4384 122.3425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 7 7 7 12 12 12 25 25 25 6 6 6 12 12 12 25 25 25 6 6 6 7 7 7 25 25 25 3 3 5 5 14 14 3 3 5 5 13 13 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 7 7 17 17 7 7 15 15 7 7 18 18 7 7 16 16 13 13 40 40 14 14 41 41 13 13 42 42 14 14 43 43 1 1 15 15 2 2 16 16 17 17 44 44 18 18 45 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 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 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 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 23 23 23 23 24 24 24 5 13 14 5 26 27 5 26 27 10 28 29 10 28 29 11 30 31 11 30 31 4 26 27 4 26 27 4 26 27 3 13 14 3 13 14 3 13 14 36 37 38 36 37 38 36 37 38 15 17 15 17 15 17 16 18 16 18 16 18 11 32 33 11 32 33 11 32 33 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 19 40 19 40 21 42 21 42 20 41 20 41 22 43 22 43 1 23 1 23 2 24 2 24 23 44 23 44 24 45 24 45 21 46 21 46 22 47 22 47 19 46 19 46 20 47 20 -61.1903 179.1112 62.8499 -155.404 81.5409 -36.2851 86.9329 -36.1221 -153.9481 -83.1982 159.093 40.8711 40.091 -77.6177 164.1603 89.663 -33.3339 -151.5093 -34.2392 -157.2361 84.5885 -170.232 -45.6976 70.6596 63.8871 -171.5786 -55.2213 -53.2103 71.324 -172.3187 -61.5616 54.4069 177.0732 62.4892 178.4577 -58.876 -178.2309 -62.2625 60.4039 -53.2317 63.667 -174.0121 -178.1482 -61.2495 61.0714 63.0177 179.9164 -57.7627 -177.5832 2.4003 64.4682 -115.5484 -60.9858 118.9977 -150.9408 32.2325 -29.6461 153.5272 94.6635 -82.1632 -30.1309 -151.8416 88.201 86.7194 -34.9914 -154.9487 -152.2969 85.9924 -33.965 15.4291 -104.8452 135.777 137.1399 16.8656 -102.5122 -102.6602 137.0655 17.6877 8.5881 129.0258 -111.0847 130.0596 -109.5027 10.3868 -109.4347 11.003 130.8925 -179.3713 1.9435 0.6449 -178.0403 179.7261 -0.1364 -0.2905 179.8471 -176.964 3.6974 -0.1373 -179.4758 177.1323 -2.3562 0.1855 -179.303 179.7863 -0.524 -1.489 178.2007 -179.7424 0.0219 -0.3788 179.3855 -0.2189 179.9328 179.6404 -0.2079 -0.1167 -179.7801 179.363 -0.3003 179.7126 0.0348 0.024 -179.6539 179.8112 -0.271 0.0483 179.966 0.3505 -179.9784 -179.8006 -0.1295 -0.0009 -179.917 179.6641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2169063999998 AuxInfo=1/0/N:12,10,11,21,22,17,18,23,24,8,9,15,16,6,5,13,14,19,20,7,1,2,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47FFONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3s5;s4;s4;s8;s9s10;s5;s7;s7;s13;s14;s13;s14;s1s15;s2s16;s17;s18;s19s21;s20s22;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.299826 0.000000 6.024255 5.981709 0.000000 6.413826 7.225981 4.226886 0.000000 5.407063 5.162024 2.355599 2.476146 0.000000 5.780637 6.681947 2.787899 1.498284 1.548950 0.000000 4.888844 4.894450 1.440734 3.844846 1.562351 2.548218 0.000000 7.550734 8.694340 5.079104 1.501420 3.793022 2.486913 5.026127 0.000000 5.682343 7.333271 5.145477 1.501906 3.212817 2.490671 4.439523 2.382002 0.000000 7.322347 9.532189 5.933151 2.469488 4.719695 3.318754 5.779234 1.545296 2.461925 0.000000 6.141910 8.764388 5.977471 2.470520 4.437308 3.326140 5.466844 2.459859 1.545782 1.539629 0.000000 6.805622 5.122640 2.860211 3.057896 1.529107 2.526613 2.541092 4.182053 4.108328 5.445408 5.411660 0.000000 3.610533 5.508996 2.422490 4.271563 2.562185 3.018177 1.532186 5.383963 4.451508 5.736045 5.202261 3.906960 0.000000 5.156773 3.611315 2.436300 5.058378 2.592062 3.936705 1.530850 6.348148 5.567594 7.180225 6.754752 3.016905 2.487173 0.000000 2.344231 5.104802 3.733869 4.749972 3.227912 3.817449 2.544677 5.990024 4.507267 6.167433 5.297015 4.606267 1.400988 2.994470 0.000000 5.122766 2.343319 3.697456 5.307760 3.002230 4.507653 2.551333 6.733681 5.599143 7.563746 6.944730 3.269084 3.317413 1.401320 3.279148 0.000000 4.088562 6.835266 2.711305 4.801258 3.540409 3.468793 2.541753 5.603749 5.035088 5.759550 5.419471 4.841082 1.402919 3.615634 2.425598 4.640703 0.000000 5.939524 4.085518 2.804464 6.264722 3.816970 5.017951 2.537466 7.445751 6.877271 8.300534 7.984088 4.031522 3.302589 1.403843 3.930739 2.422915 4.079896 0.000000 1.334846 6.190196 4.814212 5.621554 4.487108 4.773902 3.813500 6.710291 5.137578 6.581658 5.600780 5.933205 2.398399 4.302162 1.397132 4.587105 2.753729 5.051145 0.000000 5.882628 1.334386 4.796632 6.659498 4.365244 5.886580 3.818475 8.086172 6.930770 8.948399 8.302409 4.396375 4.511055 2.400636 4.352756 1.397285 5.766344 2.751139 5.522012 0.000000 3.604368 7.670300 4.106237 5.682151 4.733246 4.525530 3.834417 6.389666 5.617518 6.223910 5.732838 6.130223 2.434435 4.766629 2.812954 5.641973 1.398124 5.181817 2.388899 6.689126 0.000000 6.611008 3.603471 4.178869 7.446279 4.970835 6.294887 3.832741 8.690406 7.996252 9.580551 9.187875 4.998549 4.520865 2.438002 4.874820 2.812493 5.349783 1.397967 5.924018 2.388068 6.327020 0.000000 2.346649 7.407964 5.007139 6.069424 5.145898 5.111572 4.358230 6.923935 5.681646 6.636226 5.833664 6.619724 2.826169 5.069346 2.461295 5.642078 2.428547 5.618116 1.397487 6.604658 1.397677 6.599482 0.000000 6.601200 2.346496 5.033608 7.639594 5.217374 6.687020 4.360411 8.996795 8.041190 9.892663 9.350858 5.173834 5.043060 2.830080 5.073425 2.461660 6.104155 2.427418 6.150836 1.397393 7.023930 1.397402 7.063701 0.000000 4.849887 4.695270 3.326867 2.618044 1.118030 2.185108 2.180437 4.100007 2.847050 4.850208 4.234139 2.171216 2.777574 2.856278 2.922121 2.777795 3.956258 4.235388 4.159985 4.130346 4.949496 5.226263 5.056113 5.206582 0.000000 5.094806 7.048358 2.943189 2.182273 2.204423 1.109956 2.664294 2.945338 2.639625 3.271903 3.106992 3.481374 2.535991 4.153042 3.316112 4.823450 2.690935 5.168215 4.024453 6.208190 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-1.3256 -29.7571 14.9303 12.5542 -14.1861 7.1806 -6116.3443 -2879.4619 -1443.6887 197.7920 -84.9867 219.0851 -197.1393 -16.6007 -254.6159 -1685.6272 -1323.3297 -799.1936 -31.3846 1.0159 108.5921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2169063999998 AuxInfo=1/0/N:12,10,11,21,22,17,18,23,24,8,9,15,16,6,5,13,14,19,20,7,1,2,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47FFONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3s5;s4;s4;s8;s9s10;s5;s7;s7;s13;s14;s13;s14;s1s15;s2s16;s17;s18;s19s21;s20s22;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.584622 0.000000 6.111528 6.112123 0.000000 6.287934 7.285302 4.411417 0.000000 5.387894 5.238724 2.483513 2.506727 0.000000 5.623506 6.743778 2.994494 1.490717 1.554027 0.000000 4.972622 5.014248 1.481367 3.893737 1.572210 2.581556 0.000000 7.366426 8.751209 5.268509 1.491131 3.820252 2.502975 5.069649 0.000000 5.601858 7.383655 5.380814 1.495624 3.273667 2.493523 4.554161 2.340285 0.000000 6.938390 9.516547 5.928888 2.441921 4.630255 3.170235 5.662409 1.563401 2.483179 0.000000 5.839823 8.772646 6.112611 2.470469 4.426893 3.256383 5.474841 2.458318 1.575298 1.563597 0.000000 6.838271 5.236050 3.031774 3.010816 1.545813 2.535284 2.600323 4.142808 4.061002 5.341056 5.355098 0.000000 3.708222 5.679153 2.409360 4.319074 2.574966 3.006502 1.544127 5.407790 4.608610 5.570598 5.200707 3.961168 0.000000 5.284040 3.708476 2.467377 5.105539 2.609368 3.976346 1.550284 6.399994 5.648754 7.081630 6.745657 3.122288 2.510348 0.000000 2.414282 5.344384 3.747123 4.652687 3.168299 3.657195 2.558777 5.858240 4.493840 5.849434 5.101524 4.614434 1.417440 3.064028 0.000000 5.330578 2.412695 3.756958 5.341278 3.020715 4.529139 2.601929 6.765717 5.660123 7.494807 6.940544 3.329220 3.419976 1.417104 3.442078 0.000000 4.195792 6.969490 2.685260 5.009863 3.643868 3.624495 2.580524 5.804532 5.375282 5.755997 5.615335 4.956739 1.416207 3.608804 2.444955 4.716106 0.000000 6.015932 4.189747 2.815036 6.356682 3.874068 5.107740 2.556381 7.553834 6.984022 8.216282 7.986432 4.229511 3.256194 1.419729 3.948182 2.440899 3.951713 0.000000 1.412686 6.425087 4.827644 5.548158 4.454491 4.636663 3.840851 6.590393 5.161677 6.257852 5.414271 5.952056 2.425687 4.362335 1.402274 4.740914 2.783139 5.038643 0.000000 6.088248 1.412073 4.854768 6.709685 4.406050 5.927097 3.873304 8.139068 6.985886 8.890606 8.291942 4.513194 4.591836 2.429186 4.507468 1.403836 5.796043 2.777736 5.661348 0.000000 3.697117 7.820580 4.096863 5.868195 4.822333 4.636188 3.879756 6.564597 5.953319 6.192118 5.912621 6.238090 2.456299 4.773841 2.825675 5.735321 1.413780 5.057736 2.406049 6.730217 0.000000 6.702435 3.696250 4.202652 7.546696 5.040291 6.391016 3.867278 8.810031 8.094907 9.512153 9.186680 5.220995 4.494724 2.463060 4.918554 2.825952 5.222577 1.411665 5.926118 2.404512 6.189402 0.000000 2.421112 7.603308 5.015333 6.125785 5.178539 5.091982 4.401316 6.944011 5.872802 6.444495 5.828388 6.686082 2.857267 5.107601 2.471758 5.770357 2.459256 5.548717 1.404844 6.695380 1.413032 6.524556 0.000000 6.753100 2.420351 5.081320 7.722390 5.281418 6.763093 4.412314 9.092134 8.117643 9.836377 9.344457 5.362871 5.074462 2.863781 5.178703 2.472667 6.053074 2.456172 6.224063 1.403121 6.968941 1.413656 7.067279 0.000000 4.817548 4.732312 3.424405 2.661270 1.109148 2.155143 2.178718 4.131918 2.922079 4.799174 4.236207 2.165842 2.804381 2.829286 2.862842 2.763750 4.071075 4.229964 4.134558 4.127683 5.055220 5.227778 5.104631 5.210320 0.000000 4.838207 7.069406 3.187882 2.171983 2.195059 1.112548 2.711802 2.977042 2.631464 3.079298 2.986159 3.498237 2.516223 4.179821 3.072360 4.820886 2.917555 5.236105 3.804813 6.209350 3.710210 6.549643 4.116621 6.990170 2.564569 0.000000 6.483680 7.376702 2.727056 2.119760 2.175238 1.105812 2.892537 2.581752 3.390087 3.394039 3.927224 2.715129 3.474674 4.325274 4.418010 5.091664 3.787432 5.253136 5.367598 6.447135 4.895012 6.590769 5.611541 7.130095 3.064843 1.780904 0.000000 8.143735 9.142570 6.166519 2.119547 4.520555 3.410590 5.908544 1.107986 2.706895 2.199351 2.920607 4.583965 6.354287 7.126074 6.712294 7.335445 6.854392 8.331299 7.477608 8.664104 7.623343 9.523338 7.927993 9.693938 4.710967 3.986989 3.526853 0.000000 7.929124 9.057284 4.941392 2.146931 3.962478 2.647314 5.055419 1.102986 3.319446 2.248326 3.420164 4.106704 5.522180 6.424091 6.215600 6.963497 5.763467 7.441853 6.998688 8.323987 6.628510 8.736886 7.219321 9.152896 4.536801 3.210979 2.245088 1.787647 0.000000 4.613266 6.570929 5.108774 2.148105 2.952845 2.585386 4.049211 3.299350 1.103967 3.364025 2.244343 3.987011 3.950851 4.996956 3.589429 4.909140 4.871359 6.349180 4.266935 6.197608 5.393914 7.389349 5.146125 7.345855 2.321348 2.526158 3.652931 3.767687 4.161327 0.000000 6.326691 7.560530 6.230473 2.127995 3.949089 3.383800 5.356329 2.779262 1.106216 3.093005 2.212498 4.436586 5.553417 6.293599 5.345412 6.100343 6.419655 7.676438 6.044573 7.347698 7.016680 8.695519 6.861318 8.571541 3.471532 3.695052 4.220553 2.693745 3.817748 1.785515 0.000000 7.858033 10.535074 6.965506 3.378607 5.689453 4.237323 6.755141 2.228968 3.323753 1.104215 2.233604 6.288333 6.662588 8.172687 6.914861 8.561139 6.786820 9.306267 7.248050 9.952053 7.146446 10.604115 7.380600 10.918666 5.841373 4.176803 4.366196 2.434018 2.794102 4.274955 3.679158 0.000000 6.729506 9.699596 5.526950 2.931977 4.672729 3.138876 5.433839 2.203574 3.156093 1.105211 2.209463 5.527706 5.185334 6.936023 5.607478 7.536180 5.115075 7.944259 5.908403 8.937696 5.471984 9.294090 5.872199 9.762310 4.990768 2.796769 3.178882 3.081232 2.463636 3.815353 3.974730 1.783975 0.000000 5.023624 8.763778 6.005962 3.114804 4.563177 3.451476 5.334248 3.282518 2.229963 2.216486 1.103846 5.733008 4.756013 6.611404 4.547218 6.885789 5.033364 7.779258 4.618910 8.218218 5.110031 8.983622 4.918340 9.200996 4.349013 2.826962 4.158443 3.929188 4.092090 2.422220 3.042275 2.914810 2.360125 0.000000 6.402880 9.420371 7.189735 3.318030 5.377611 4.295287 6.490258 3.155937 2.219863 2.222304 1.104418 6.215132 6.204446 7.688951 5.959516 7.755777 6.652522 8.970530 6.178178 9.067018 6.855961 10.123961 6.636969 10.188503 5.064112 4.076393 4.970363 3.279229 4.179691 2.875771 2.363848 2.401831 3.013761 1.779157 0.000000 7.283079 5.799538 4.000742 2.567934 2.158689 2.686703 3.533585 3.605979 3.611383 4.938568 4.967843 1.103247 4.730250 4.129012 5.230214 4.129065 5.722498 5.303994 6.507760 5.288211 6.924006 6.251243 7.287333 6.266178 2.488786 3.746120 2.939018 3.815268 3.695101 3.755819 3.762315 5.783309 5.328557 5.537448 5.705477 0.000000 7.539299 5.996807 2.734314 3.462479 2.209275 2.829903 2.884100 4.292848 4.739441 5.555028 5.854539 1.109388 4.298563 3.507949 5.214356 4.027934 5.043389 4.335166 6.511680 5.132193 6.399098 5.390835 7.059310 5.756285 3.104664 3.798765 2.551493 4.784734 3.964344 4.802088 5.187932 6.459058 5.613455 6.232997 6.770497 1.774731 0.000000 7.047350 4.340640 3.468299 3.979967 2.222902 3.519435 2.902212 5.186779 4.844116 6.367184 6.238823 1.103218 4.335281 2.833633 4.860494 2.724253 5.454917 3.872147 6.253995 3.700144 6.738533 4.617117 7.104010 4.567748 2.529928 4.380203 3.769172 5.551447 5.195846 4.608993 5.112123 7.318679 6.577070 6.578232 7.050514 1.797347 1.793280 0.000000 6.924003 6.031139 0.990774 4.558472 2.641410 3.303719 2.014358 5.387900 5.681042 6.274411 6.547471 2.634895 3.275041 2.643042 4.519256 3.800368 3.675214 2.937071 5.697761 4.811912 5.087399 4.196422 5.977841 5.019227 3.643285 3.778453 2.909622 6.174385 4.972384 5.499520 6.414897 7.272962 5.976915 6.588883 7.597270 3.633260 2.090385 2.977692 0.000000 2.617606 4.501522 4.196384 4.631652 3.090420 3.862644 2.790781 5.982522 4.351398 6.115224 5.215501 4.385593 2.203683 2.943756 1.094293 2.850773 3.452420 4.019166 2.158657 3.873747 3.918928 4.805501 3.445013 4.767234 2.455377 3.515729 4.751316 6.703700 6.443744 3.337901 5.025638 7.169176 6.063939 4.806660 5.975136 4.920344 5.167706 4.462864 4.798398 0.000000 5.160446 2.605989 4.175895 4.718071 2.721330 4.170281 2.862703 6.190908 4.876471 6.919746 6.246966 3.054151 3.616503 2.206186 3.416408 1.093864 5.011576 3.452025 4.718217 2.154364 5.974456 3.918654 5.876463 3.441404 2.127046 4.521445 4.895507 6.661355 6.530191 4.114433 5.195143 7.950275 7.099935 6.279735 6.974141 3.609467 3.978698 2.534682 4.226453 2.611635 0.000000 5.287601 7.450502 2.250205 5.194725 3.850721 3.741590 2.764196 5.830233 5.822347 5.909478 6.046211 4.939277 2.163236 3.848206 3.427392 5.124794 1.091922 3.992508 3.874990 6.188925 2.185880 5.323955 3.451527 6.319395 4.526395 3.216387 3.579859 6.897224 5.581874 5.479922 6.865949 6.904672 5.188139 5.575655 7.126694 5.748617 4.782405 5.491548 3.195777 4.351563 5.507804 0.000000 6.319339 5.283582 2.445358 6.538875 4.179582 5.167436 2.720144 7.589645 7.273307 8.190595 8.119672 4.597990 3.261713 2.168781 4.226940 3.427268 3.562359 1.093911 5.183987 3.871596 4.683915 2.180064 5.418361 3.447505 4.733971 5.213551 5.126666 8.446649 7.353975 6.722553 8.062853 9.263850 7.786253 7.863904 9.158185 5.694104 4.479586 4.444212 2.672809 4.555599 4.357400 3.362364 0.000000 4.586463 8.834500 4.700113 6.609024 5.713468 5.377555 4.754784 7.126328 6.757253 6.652208 6.538008 7.070462 3.445358 5.677396 3.920928 6.730974 2.175740 5.804146 3.403219 7.695659 1.095273 6.928622 2.171220 7.824735 6.046621 4.441938 5.472465 8.213936 7.090014 6.299807 7.845611 7.526731 5.802376 5.705178 7.469572 7.757282 7.107521 7.621789 5.677009 5.014137 7.019324 2.518117 5.267580 0.000000 7.452202 4.586104 4.825117 8.497684 5.997809 7.277481 4.730882 9.704839 9.096392 10.391312 10.131302 6.148922 5.265910 3.451735 5.762750 3.921083 5.782199 2.175195 6.650642 3.401628 6.677920 1.095160 7.095986 2.171810 6.263115 7.398400 7.379567 10.451103 9.557635 8.406269 9.733618 11.481051 10.101225 9.889649 11.095606 7.204183 6.189772 5.567989 4.805841 5.757037 5.013785 5.775555 2.510572 7.295333 0.000000 2.648662 8.464839 6.079613 7.002286 6.230893 6.059678 5.494519 7.734330 6.616744 7.063707 6.393930 7.751612 3.950605 6.158691 3.453024 6.763809 3.462449 6.544087 2.173586 7.619778 2.201335 7.443147 1.093646 7.961960 6.102212 5.034432 6.580990 8.704216 8.049353 5.902154 7.580522 7.917657 6.464263 5.391048 7.099275 8.313971 8.134924 8.175009 7.050507 4.328597 6.847834 4.373995 6.395277 2.535295 7.957066 0.000000 7.521772 2.649285 6.144835 8.753528 6.339819 7.837052 5.505660 10.137592 9.109415 10.896162 10.363704 6.344941 6.124838 3.957015 6.144030 3.454073 7.075687 3.459631 7.109745 2.172398 7.926178 2.201902 7.963024 1.093562 6.216845 8.069595 8.210348 10.704575 10.209887 8.315404 9.510249 11.974377 10.842699 10.219895 11.177127 7.206347 6.736590 5.476706 6.045296 5.684636 4.323672 7.347453 4.369080 8.761739 2.536121 8.801885 0.000000 0.2896213 0.1634751 0.1358048 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= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15959 LenP2D= 49925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.76D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 273 273 274 275 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1103.73724899221 -1103.88870396941 -0.151454977202 -1104.11184274968 -0.223138780263 -1104.12956132715 -0.017718577477 -1104.14702020384 -0.017458876687 -1104.14862620835 -0.001606004512 -1104.14869650806 -0.000070299709 -1104.14870536250 -0.000008854444 -1104.14851562908 0.000189733420 -1104.14852454291 -0.000008913822 -1104.14852189733 0.000002645574 -1104.14852506109 -0.000003163752 -1104.14852513609 -0.000000075009 -1104.14852513708 -0.000000000981 -1104.14852513727 -0.000000000191 -1104.14852513733 -0.000000000069 -1104.14852513732 0.000000000014 -1104.14852514 17 1.099656789698e+03 -6.815314664176e+03 2.493591148037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.10015173e-02 7.83421120e-01 -9.72184525e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 9 9 8 7 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 0.012197953 0.010319725 0.057796775 0.011504534 -0.029782342 0.050214428 -0.008398245 -0.003457982 -0.020640862 0.002577221 0.016252606 -0.012646804 0.003371513 0.003858989 0.002295767 -0.000137678 -0.005686249 0.001051135 -0.000208874 -0.000402483 0.005105352 -0.001001012 -0.016379168 0.003647432 0.001657031 -0.015918530 0.005099127 -0.008687815 0.004236651 -0.005651536 -0.001534203 0.008194664 0.006769584 -0.004409944 -0.008186272 -0.001403807 -0.000396813 -0.005670253 -0.001425746 -0.007690179 -0.000398358 -0.000452026 -0.000326806 0.000917550 0.000862153 0.001325818 0.000729613 0.000096649 -0.002000562 0.000514230 -0.010768770 -0.002211267 0.002864133 -0.004063141 -0.008281792 -0.008057371 -0.037073867 -0.008154158 0.019917529 -0.032160200 -0.002144267 0.007319249 -0.005349167 0.006560624 0.003183355 -0.008130344 -0.000851258 0.004880324 -0.000161521 0.003980398 -0.000736356 -0.000449182 -0.002794343 0.001715055 -0.005676340 -0.000336295 0.001872247 0.002228466 0.000718739 -0.001874196 0.006288962 -0.002821288 0.002844099 -0.000798310 0.003518737 -0.001054993 0.001144072 0.001719754 -0.001418793 -0.002728631 -0.000756260 0.003349638 0.001350507 -0.002198383 -0.000805356 -0.000195025 0.000932708 0.001576161 -0.001123024 0.000919124 0.001525525 -0.000600421 -0.000669399 -0.000417283 0.002070016 -0.003217129 0.000483617 0.002494600 0.000768102 0.002217477 -0.003626470 0.005458660 -0.002961096 0.002628298 0.001740020 0.002545209 -0.001672567 0.001481634 0.000591120 0.003412890 0.000899292 -0.002676148 0.002564396 -0.000513978 -0.000935387 -0.000360348 0.004248123 0.001457339 -0.003044497 -0.001118675 0.002648654 -0.001879002 0.002404248 0.000522071 -0.001908926 0.000528965 0.002533867 0.003972673 0.002347424 -0.002252079 0.002897250 0.057796775 0.009582855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.17176229914 -1104.17177224376 -0.000009944616 -1104.17177223003 0.000000013727 -1104.17177226741 -0.000000037382 -1104.17177227057 -0.000000003159 -1104.17177227155 -0.000000000986 -1104.17177227166 -0.000000000109 -1104.17177227160 0.000000000059 -1104.17177227 8 1.098615883397e+03 -6.773878026474e+03 2.473528002538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 -24.274377 -24.271085 -18.773330 -13.985023 -9.994234 -9.990685 -9.983120 -9.933149 -9.930522 -9.923277 -9.922308 -9.922138 -9.919419 -9.918393 -9.917935 -9.914887 -9.913867 -9.913644 -9.913422 -9.913233 -9.907504 -9.890633 -9.890558 -9.884105 -1.102086 -1.098572 -0.946075 -0.842653 -0.800150 -0.791085 -0.742306 -0.708916 -0.693810 -0.686925 -0.683180 -0.677832 -0.647784 -0.626321 -0.611211 -0.569415 -0.568559 -0.549895 -0.545451 -0.524746 -0.516756 -0.501930 -0.488224 -0.479806 -0.458593 -0.444229 -0.441743 -0.437659 -0.433266 -0.424584 -0.420474 -0.412250 -0.401001 -0.399230 -0.398301 -0.394641 -0.389353 -0.388008 -0.380175 -0.366979 -0.351920 -0.347991 -0.341452 -0.338258 -0.333384 -0.329127 -0.324813 -0.320823 -0.315353 -0.313351 -0.311505 -0.308227 -0.302205 -0.295810 -0.292171 -0.291346 -0.281691 -0.274612 -0.251605 -0.236897 -0.230717 -0.226446 -0.220660 -0.162798 -0.062359 -0.050433 -0.044516 -0.035818 0.028842 0.043870 0.050355 0.064844 0.074675 0.078611 0.087611 0.094213 0.094668 0.098766 0.105922 0.113333 0.115514 0.120374 0.121942 0.124504 0.131693 0.138013 0.138621 0.144781 0.147570 0.148860 0.151416 0.157947 0.163294 0.167918 0.177218 0.184057 0.187605 0.193878 0.202041 0.202791 0.209458 0.213796 0.216876 0.219905 0.225494 0.234752 0.241832 0.244588 0.246451 0.249629 0.258380 0.261083 0.264725 0.271845 0.277830 0.283331 0.284806 0.291124 0.298079 0.301674 0.302208 0.313727 0.318916 0.321279 0.325445 0.330858 0.341506 0.348642 0.349766 0.355178 0.358084 0.359641 0.367402 0.369086 0.377627 0.378583 0.387078 0.388300 0.393017 0.396613 0.400102 0.403494 0.408570 0.415294 0.420909 0.423509 0.430921 0.439253 0.443464 0.450320 0.457197 0.467025 0.473650 0.476118 0.489332 0.497173 0.503847 0.509960 0.518933 0.530615 0.532453 0.544973 0.553531 0.565810 0.577922 0.592974 0.598141 0.600996 0.617064 0.622126 0.624196 0.638194 0.645814 0.667494 0.692613 0.703332 0.722359 0.726997 0.730129 0.756785 0.763962 0.811199 0.838810 0.858626 0.874390 0.890867 0.892113 0.901906 0.909000 0.912240 0.918037 0.928046 0.934091 0.941694 0.952356 0.959418 0.967377 0.971116 0.982540 0.993049 1.000099 1.008663 1.018710 1.025142 1.036157 1.046928 1.056361 1.064216 1.095305 1.101444 1.113750 1.116823 1.129443 1.146051 1.152569 1.161474 1.171431 1.178712 1.192501 1.205506 1.220496 1.248684 1.260700 1.268249 1.283706 1.307401 1.322344 1.345869 1.389934 1.435734 1.464147 1.490440 1.507332 1.527243 1.562678 1.821185 1.929331 1.935714 22.276418 22.362591 22.495013 22.508830 22.516619 22.545050 22.575724 22.593142 22.601657 22.620722 22.633119 22.667631 22.671984 22.676621 22.679168 22.683558 22.689699 22.728977 22.762341 22.787099 31.553914 41.573987 52.989867 52.993635 37.167966 37.167990 29.117039 22.049304 15.956810 15.957026 15.959218 15.954097 15.954034 15.955540 15.952907 15.954589 15.955646 15.954685 15.952884 15.957251 15.958042 15.957195 15.958032 15.954261 15.954259 15.959337 15.957533 15.956005 3.671099 3.671902 2.468913 1.654992 1.574294 1.562456 1.544675 1.511294 1.639589 1.772415 1.796563 1.541375 1.430467 1.582022 1.450412 1.501788 1.522190 1.820743 1.718138 1.614883 1.362080 1.461679 1.533486 1.633651 1.449473 1.285944 1.784550 1.396066 1.742614 1.233993 1.356159 1.498985 1.251745 1.528355 1.294428 1.401775 1.749074 2.024823 1.301983 1.238090 1.428717 1.505739 1.664616 1.854714 1.457689 1.479253 1.492972 1.421082 2.114682 1.868451 1.742782 1.984911 1.306393 1.307742 1.495460 1.362555 1.848123 1.158775 1.513794 1.588806 1.502396 1.632354 1.610540 1.764576 1.427366 1.517861 1.543282 1.663639 1.770736 2.105584 2.435386 1.123722 1.586544 1.649646 1.727669 1.307772 1.143381 1.562139 1.375363 1.294615 1.336720 1.529540 1.184376 1.268337 1.294924 1.418566 1.259974 1.275402 1.270851 1.323890 1.321434 1.427143 1.545978 1.371795 1.339280 1.366448 1.308100 1.461572 1.467285 1.669805 1.381280 1.473438 1.486836 1.395975 1.606498 1.384876 1.309121 1.313302 1.444436 1.285760 1.423986 1.340573 1.631222 1.322157 1.381139 1.232981 1.339062 1.268641 1.324063 1.634005 1.506286 1.645272 1.482169 1.679272 1.497020 1.627357 1.822626 2.079876 1.733085 1.760355 1.761081 1.937341 1.917096 1.662655 1.652662 2.015925 1.894645 1.915952 2.059554 1.760356 2.208746 2.288363 2.019836 2.273454 2.101442 1.882782 1.990569 2.278024 2.403343 2.153852 2.077215 1.883525 2.124998 1.903725 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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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13099 0.86133 1.02534 0.91740 1.39372 1.41957 1.10307 0.50835 0.49834 0.35169 1.13099 0.86133 1.02549 0.91759 1.41619 1.30156 1.19846 0.49563 0.45824 0.40184 1.13233 0.85941 0.94052 0.94182 1.34729 1.10661 0.98637 0.53670 0.34091 0.28647 1.15947 0.83079 0.83691 0.75514 0.91852 1.18354 0.88718 0.08865 0.39410 0.02948 1.17435 0.81396 0.72241 0.59922 0.85174 0.85346 0.90288 0.00519 -0.00076 0.18240 1.17433 0.81405 0.72682 0.67420 0.82589 0.89463 0.90679 0.03510 0.15752 0.16367 1.17448 0.81364 0.72822 0.68130 0.89412 0.90158 0.70783 -0.00382 0.05745 0.00791 1.17438 0.81415 0.73564 0.62555 0.80289 0.89802 0.91658 0.12711 0.13574 0.20701 1.17438 0.81414 0.73415 0.64160 0.91359 0.89192 0.81175 0.15597 0.18868 0.10111 1.17433 0.81427 0.72718 0.60988 0.90908 0.88164 0.85648 0.20846 0.15037 0.11529 1.17434 0.81426 0.72630 0.61277 0.87392 0.89876 0.87278 0.15463 0.18680 0.12849 1.17422 0.81426 0.72003 0.72443 0.94340 0.87288 0.89806 0.24961 0.16594 0.19812 1.17441 0.81380 0.75299 0.44117 0.77021 0.89564 0.91129 0.22981 -0.18869 -0.21893 1.17442 0.81380 0.75062 0.44711 0.89742 0.80646 0.87101 -0.16701 0.04869 -0.08519 1.17429 0.81399 0.74532 0.56110 0.80360 0.91755 0.92764 0.24122 0.15356 0.18446 1.17429 0.81401 0.74481 0.56926 0.91788 0.83672 0.89394 0.13642 0.23551 0.24343 1.17436 0.81403 0.74885 0.57618 0.76462 0.89986 0.95763 0.22842 0.01051 0.24129 1.17436 0.81403 0.74854 0.56834 0.90407 0.82002 0.89640 0.01849 0.22360 0.24375 1.17454 0.81390 0.77947 0.33538 0.83703 0.96820 0.67819 0.18767 -0.09456 0.00243 1.17453 0.81388 0.77819 0.34829 0.96621 0.78374 0.73411 -0.08274 0.14116 0.04022 1.17442 0.81412 0.75529 0.52300 0.75618 0.93231 0.91370 0.24631 0.07166 -0.00839 1.17442 0.81411 0.75587 0.52341 0.93232 0.80025 0.87042 0.05558 0.16121 0.09222 1.17434 0.81413 0.74887 0.56905 0.78932 0.92799 0.91469 0.24970 0.14404 0.06517 1.17434 0.81412 0.74951 0.57071 0.93163 0.82750 0.87254 0.15192 0.19229 0.11104 0.51774 0.28190 0.51555 0.25567 0.51469 0.27668 0.51671 0.27318 0.51725 0.25448 0.51742 0.27217 0.51750 0.25197 0.51423 0.27011 0.51603 0.25751 0.51559 0.25417 0.51513 0.26496 0.50377 0.22433 0.51168 0.30882 0.51217 0.24499 0.48524 0.17043 0.51103 0.22706 0.51166 0.21921 0.51059 0.19974 0.51160 0.21255 0.51521 0.25394 0.51496 0.25312 0.50966 0.23448 0.50940 0.23202 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 F F O N 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 -0.209791 -0.207317 -0.478440 -0.083775 -0.104868 -0.373001 0.037295 -0.437057 -0.427296 -0.446981 -0.443056 -0.760941 0.418300 0.442674 -0.522721 -0.566273 -0.415747 -0.411607 0.317768 0.302417 -0.178586 -0.179799 -0.397302 -0.395607 0.200368 0.228780 0.208630 0.210115 0.228271 0.210412 0.230537 0.215661 0.226456 0.230236 0.219915 0.271901 0.179507 0.242840 0.344325 0.261903 0.269132 0.289667 0.275844 0.230851 0.231920 0.255861 0.258583 0.00000 -5.46965590e-01 1.08690330e-01 -1.18550797e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3902 0.2763 -3.0133 3.3300 -132.3116 -143.3627 -144.7465 0.3740 -8.2404 -1.0500 7.8287 -3.2224 -4.6063 0.3740 -8.2404 -1.0500 70.6987 89.2236 -29.3682 -0.4507 2.2739 -24.0196 4.5025 -8.1493 -24.6750 11.4016 -6080.6844 -2944.0933 -1505.3945 246.7580 -58.3260 247.4303 -170.7755 49.7230 -185.2340 -1734.7818 -1356.6833 -809.1984 -21.5015 -3.7004 118.1283 0 -1104.1717723 4.151E-9 9.18E-6 5.8204534,-2.3958107,-3.4246427,0.278048,-6.1265706,-0.7806171 C01 [X(C20H23F2N1O1)] -0.5469656 0.1086903 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0.000004600 0.000006177 -0.000000248 -0.000005406 0.000004788 -0.000005222 -0.000005942 0.000007544 -0.000002357 0.000001180 -0.000005984 0.000003640 0.000004506 -0.000003891 0.000000196 0.000003032 -0.000002318 -0.000000774 -0.000001195 0.000000362 0.000002376 -0.000008150 -0.000004900 0.000013691 0.000005730 0.000000479 0.000003636 -0.000001910 0.000000971 -0.000011531 -0.000001841 0.000005101 -0.000007127 -0.000002828 0.000000928 -0.000013294 -0.000001011 0.000007095 -0.000003890 0.000000623 -0.000006832 0.000000147 0.000002572 0.000000957 -0.000005138 -0.000000029 0.000005773 0.000008276 -0.000008192 0.000007077 0.000001341 0.000000415 0.000003661 0.000014703 -0.000001808 0.000004982 -0.000004102 0.000001956 -0.000005216 0.000015154 -0.000001801 -0.000003939 -0.000007549 308.2169063999998 AuxInfo=1/0/N:12,10,11,21,22,17,18,23,24,8,9,15,16,6,5,13,14,19,20,7,1,2,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47FFONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3s5;s4;s4;s8;s9s10;s5;s7;s7;s13;s14;s13;s14;s1s15;s2s16;s17;s18;s19s21;s20s22;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000215565 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H23F2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2169063999998 0 1 AuxInfo=1/0/N:12,10,11,21,22,17,18,23,24,8,9,15,16,6,5,13,14,19,20,7,1,2,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47FFONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3s5;s4;s4;s8;s9s10;s5;s7;s7;s13;s14;s13;s14;s1s15;s2s16;s17;s18;s19s21;s20s22;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16370.inp" -scrdir="/scratch/" chk=000215565-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000215565 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 19 19 16 14 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 18.9984033 18.9984033 15.9949146 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 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 1 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000332 0.000075 0.115677 0.025128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.101341e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2097.5623253272 286 668 286 88 88 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 47 47 47 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 0 308.2169063999998 AuxInfo=1/0/N:12,10,11,21,22,17,18,23,24,8,9,15,16,6,5,13,14,19,20,7,1,2,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47FFONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3s5;s4;s4;s8;s9s10;s5;s7;s7;s13;s14;s13;s14;s1s15;s2s16;s17;s18;s19s21;s20s22;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.584622 0.000000 6.111528 6.112123 0.000000 6.287934 7.285302 4.411416 0.000000 5.387894 5.238724 2.483512 2.506726 0.000000 5.623505 6.743777 2.994494 1.490717 1.554027 0.000000 4.972623 5.014248 1.481367 3.893737 1.572211 2.581556 0.000000 7.366426 8.751209 5.268509 1.491131 3.820252 2.502976 5.069649 0.000000 5.601858 7.383656 5.380815 1.495625 3.273668 2.493523 4.554162 2.340284 0.000000 6.938391 9.516547 5.928888 2.441921 4.630255 3.170236 5.662410 1.563400 2.483179 0.000000 5.839822 8.772645 6.112610 2.470469 4.426893 3.256383 5.474841 2.458318 1.575297 1.563598 0.000000 6.838271 5.236050 3.031774 3.010815 1.545813 2.535284 2.600323 4.142808 4.061002 5.341056 5.355098 0.000000 3.708222 5.679153 2.409360 4.319074 2.574966 3.006501 1.544128 5.407790 4.608610 5.570599 5.200706 3.961168 0.000000 5.284040 3.708477 2.467377 5.105538 2.609367 3.976346 1.550283 6.399994 5.648754 7.081629 6.745656 3.122288 2.510348 0.000000 2.414282 5.344384 3.747123 4.652687 3.168299 3.657194 2.558777 5.858241 4.493840 5.849435 5.101523 4.614434 1.417440 3.064028 0.000000 5.330578 2.412695 3.756957 5.341277 3.020715 4.529138 2.601929 6.765717 5.660123 7.494807 6.940544 3.329220 3.419975 1.417104 3.442078 0.000000 4.195792 6.969491 2.685260 5.009862 3.643868 3.624494 2.580524 5.804532 5.375282 5.755997 5.615335 4.956739 1.416207 3.608804 2.444956 4.716106 0.000000 6.015933 4.189748 2.815035 6.356682 3.874068 5.107740 2.556381 7.553834 6.984022 8.216282 7.986432 4.229511 3.256195 1.419730 3.948183 2.440899 3.951713 0.000000 1.412687 6.425087 4.827644 5.548158 4.454492 4.636662 3.840851 6.590393 5.161678 6.257852 5.414271 5.952057 2.425687 4.362335 1.402274 4.740914 2.783139 5.038643 0.000000 6.088248 1.412073 4.854767 6.709685 4.406050 5.927096 3.873304 8.139068 6.985886 8.890606 8.291942 4.513193 4.591835 2.429187 4.507468 1.403836 5.796043 2.777737 5.661348 0.000000 3.697118 7.820580 4.096863 5.868195 4.822333 4.636188 3.879756 6.564598 5.953319 6.192118 5.912621 6.238091 2.456299 4.773840 2.825675 5.735320 1.413780 5.057737 2.406049 6.730217 0.000000 6.702435 3.696250 4.202651 7.546696 5.040291 6.391015 3.867277 8.810031 8.094908 9.512153 9.186679 5.220995 4.494724 2.463060 4.918554 2.825952 5.222578 1.411665 5.926118 2.404512 6.189403 0.000000 2.421112 7.603309 5.015333 6.125785 5.178539 5.091982 4.401317 6.944011 5.872802 6.444496 5.828388 6.686082 2.857267 5.107601 2.471759 5.770357 2.459257 5.548718 1.404844 6.695380 1.413033 6.524556 0.000000 6.753100 2.420351 5.081320 7.722390 5.281419 6.763093 4.412314 9.092135 8.117644 9.836378 9.344457 5.362872 5.074462 2.863782 5.178703 2.472668 6.053074 2.456173 6.224063 1.403121 6.968941 1.413656 7.067279 0.000000 4.817548 4.732312 3.424405 2.661270 1.109148 2.155142 2.178718 4.131918 2.922079 4.799174 4.236206 2.165842 2.804381 2.829286 2.862842 2.763750 4.071074 4.229964 4.134558 4.127683 5.055220 5.227778 5.104631 5.210321 0.000000 4.838207 7.069407 3.187882 2.171983 2.195059 1.112547 2.711802 2.977042 2.631464 3.079298 2.986158 3.498238 2.516224 4.179821 3.072360 4.820886 2.917555 5.236105 3.804814 6.209350 3.710210 6.549644 4.116622 6.990171 2.564569 0.000000 6.483680 7.376702 2.727056 2.119759 2.175238 1.105812 2.892537 2.581752 3.390087 3.394039 3.927224 2.715128 3.474674 4.325274 4.418009 5.091664 3.787432 5.253136 5.367599 6.447135 4.895012 6.590769 5.611542 7.130095 3.064843 1.780904 0.000000 8.143734 9.142569 6.166519 2.119547 4.520555 3.410591 5.908544 1.107986 2.706894 2.199351 2.920608 4.583964 6.354287 7.126074 6.712294 7.335445 6.854392 8.331299 7.477609 8.664103 7.623344 9.523337 7.927994 9.693938 4.710966 3.986988 3.526853 0.000000 7.929125 9.057284 4.941392 2.146931 3.962478 2.647315 5.055420 1.102986 3.319446 2.248326 3.420164 4.106704 5.522181 6.424091 6.215601 6.963497 5.763468 7.441853 6.998689 8.323987 6.628510 8.736887 7.219322 9.152897 4.536801 3.210979 2.245089 1.787647 0.000000 4.613265 6.570929 5.108774 2.148106 2.952845 2.585386 4.049211 3.299350 1.103967 3.364025 2.244342 3.987012 3.950851 4.996956 3.589429 4.909140 4.871359 6.349180 4.266935 6.197608 5.393914 7.389350 5.146125 7.345855 2.321348 2.526158 3.652930 3.767687 4.161327 0.000000 6.326690 7.560529 6.230473 2.127996 3.949089 3.383800 5.356329 2.779263 1.106216 3.093005 2.212498 4.436586 5.553417 6.293599 5.345412 6.100343 6.419655 7.676438 6.044573 7.347698 7.016680 8.695519 6.861318 8.571541 3.471531 3.695052 4.220552 2.693746 3.817749 1.785515 0.000000 7.858033 10.535074 6.965506 3.378607 5.689453 4.237323 6.755141 2.228968 3.323753 1.104215 2.233604 6.288333 6.662588 8.172687 6.914861 8.561138 6.786820 9.306267 7.248050 9.952052 7.146446 10.604115 7.380600 10.918666 5.841373 4.176803 4.366196 2.434019 2.794102 4.274954 3.679158 0.000000 6.729506 9.699596 5.526951 2.931978 4.672729 3.138876 5.433840 2.203574 3.156092 1.105211 2.209463 5.527707 5.185334 6.936023 5.607478 7.536181 5.115076 7.944260 5.908404 8.937696 5.471984 9.294091 5.872199 9.762310 4.990767 2.796769 3.178883 3.081233 2.463636 3.815353 3.974730 1.783975 0.000000 5.023624 8.763778 6.005962 3.114805 4.563178 3.451476 5.334249 3.282518 2.229963 2.216487 1.103845 5.733008 4.756013 6.611404 4.547218 6.885790 5.033365 7.779258 4.618910 8.218218 5.110032 8.983622 4.918340 9.200997 4.349013 2.826963 4.158443 3.929188 4.092090 2.422219 3.042275 2.914810 2.360125 0.000000 6.402880 9.420371 7.189735 3.318031 5.377611 4.295287 6.490258 3.155937 2.219863 2.222304 1.104418 6.215132 6.204447 7.688951 5.959516 7.755777 6.652522 8.970530 6.178179 9.067018 6.855962 10.123961 6.636970 10.188504 5.064112 4.076393 4.970362 3.279229 4.179690 2.875771 2.363848 2.401830 3.013760 1.779157 0.000000 7.283079 5.799538 4.000742 2.567933 2.158689 2.686703 3.533585 3.605979 3.611383 4.938567 4.967842 1.103247 4.730250 4.129012 5.230214 4.129065 5.722498 5.303994 6.507760 5.288211 6.924006 6.251243 7.287333 6.266179 2.488786 3.746120 2.939018 3.815267 3.695101 3.755819 3.762315 5.783309 5.328557 5.537448 5.705476 0.000000 7.539299 5.996807 2.734314 3.462479 2.209275 2.829904 2.884100 4.292848 4.739441 5.555028 5.854539 1.109388 4.298564 3.507950 5.214357 4.027934 5.043390 4.335166 6.511681 5.132193 6.399099 5.390835 7.059311 5.756286 3.104665 3.798766 2.551494 4.784734 3.964345 4.802088 5.187933 6.459059 5.613456 6.232998 6.770498 1.774731 0.000000 7.047350 4.340640 3.468298 3.979966 2.222902 3.519435 2.902211 5.186779 4.844117 6.367184 6.238823 1.103218 4.335281 2.833632 4.860494 2.724253 5.454917 3.872147 6.253996 3.700144 6.738533 4.617117 7.104010 4.567748 2.529928 4.380203 3.769172 5.551447 5.195847 4.608993 5.112123 7.318679 6.577071 6.578233 7.050514 1.797348 1.793280 0.000000 6.924003 6.031140 0.990774 4.558472 2.641411 3.303719 2.014358 5.387901 5.681042 6.274411 6.547471 2.634895 3.275041 2.643042 4.519257 3.800368 3.675215 2.937070 5.697761 4.811911 5.087400 4.196422 5.977841 5.019227 3.643285 3.778454 2.909622 6.174385 4.972384 5.499521 6.414897 7.272963 5.976916 6.588884 7.597270 3.633260 2.090385 2.977691 0.000000 2.617605 4.501523 4.196384 4.631652 3.090420 3.862643 2.790781 5.982522 4.351398 6.115224 5.215500 4.385593 2.203683 2.943756 1.094293 2.850773 3.452420 4.019167 2.158657 3.873748 3.918928 4.805501 3.445013 4.767234 2.455377 3.515729 4.751315 6.703700 6.443744 3.337901 5.025638 7.169175 6.063939 4.806660 5.975136 4.920344 5.167707 4.462864 4.798399 0.000000 5.160446 2.605989 4.175894 4.718071 2.721330 4.170280 2.862703 6.190908 4.876472 6.919746 6.246966 3.054151 3.616503 2.206186 3.416407 1.093863 5.011575 3.452025 4.718217 2.154364 5.974456 3.918653 5.876463 3.441405 2.127046 4.521445 4.895506 6.661354 6.530192 4.114434 5.195143 7.950275 7.099935 6.279735 6.974141 3.609467 3.978698 2.534682 4.226453 2.611635 0.000000 5.287602 7.450503 2.250205 5.194725 3.850721 3.741590 2.764197 5.830233 5.822348 5.909479 6.046211 4.939278 2.163237 3.848206 3.427393 5.124794 1.091922 3.992508 3.874990 6.188925 2.185880 5.323955 3.451527 6.319396 4.526395 3.216387 3.579860 6.897224 5.581875 5.479922 6.865949 6.904672 5.188139 5.575656 7.126694 5.748618 4.782406 5.491548 3.195778 4.351563 5.507804 0.000000 6.319339 5.283582 2.445358 6.538875 4.179582 5.167436 2.720143 7.589645 7.273307 8.190595 8.119672 4.597990 3.261713 2.168781 4.226940 3.427267 3.562360 1.093911 5.183987 3.871595 4.683916 2.180063 5.418361 3.447504 4.733971 5.213552 5.126666 8.446649 7.353976 6.722553 8.062853 9.263851 7.786254 7.863905 9.158185 5.694104 4.479586 4.444211 2.672810 4.555599 4.357399 3.362365 0.000000 4.586463 8.834501 4.700113 6.609024 5.713468 5.377554 4.754784 7.126328 6.757254 6.652209 6.538007 7.070463 3.445359 5.677396 3.920928 6.730973 2.175740 5.804146 3.403219 7.695659 1.095273 6.928622 2.171220 7.824735 6.046621 4.441938 5.472465 8.213936 7.090015 6.299807 7.845611 7.526731 5.802376 5.705179 7.469572 7.757282 7.107522 7.621789 5.677009 5.014137 7.019324 2.518117 5.267580 0.000000 7.452202 4.586104 4.825117 8.497684 5.997809 7.277481 4.730882 9.704839 9.096392 10.391312 10.131301 6.148923 5.265910 3.451735 5.762750 3.921082 5.782199 2.175195 6.650641 3.401628 6.677920 1.095159 7.095986 2.171810 6.263115 7.398400 7.379567 10.451103 9.557635 8.406269 9.733618 11.481051 10.101226 9.889649 11.095606 7.204183 6.189772 5.567989 4.805841 5.757037 5.013784 5.775556 2.510572 7.295333 0.000000 2.648662 8.464840 6.079614 7.002286 6.230894 6.059678 5.494520 7.734330 6.616744 7.063707 6.393930 7.751612 3.950605 6.158691 3.453024 6.763809 3.462449 6.544088 2.173586 7.619778 2.201336 7.443148 1.093646 7.961960 6.102212 5.034432 6.580990 8.704217 8.049353 5.902154 7.580522 7.917657 6.464263 5.391048 7.099275 8.313971 8.134925 8.175009 7.050507 4.328597 6.847834 4.373995 6.395278 2.535296 7.957067 0.000000 7.521772 2.649285 6.144835 8.753528 6.339819 7.837052 5.505659 10.137592 9.109415 10.896162 10.363703 6.344941 6.124838 3.957016 6.144030 3.454073 7.075687 3.459631 7.109745 2.172398 7.926178 2.201902 7.963024 1.093561 6.216846 8.069595 8.210348 10.704574 10.209887 8.315404 9.510249 11.974377 10.842700 10.219895 11.177127 7.206347 6.736590 5.476706 6.045296 5.684636 4.323672 7.347454 4.369079 8.761739 2.536121 8.801885 0.000000 C20H23F2NO 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 0 308.2169063999998 AuxInfo=1/0/N:12,10,11,21,22,17,18,23,24,8,9,15,16,6,5,13,14,19,20,7,1,2,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47FFONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3s5;s4;s4;s8;s9s10;s5;s7;s7;s13;s14;s13;s14;s1s15;s2s16;s17;s18;s19s21;s20s22;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s15;s16;s17;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2896213 0.1634751 0.1358048 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= 18145 NPrTT= 92379 LenC2= 15959 LenP2D= 49925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.76D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 275 275 275 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1103.78739774453 -1103.92798676844 -0.140589023908 -1104.12747891612 -0.199492147678 -1104.15164059950 -0.024161683378 -1104.16985836392 -0.018217764426 -1104.17136386598 -0.001505502060 -1104.17143371145 -0.000069845463 -1104.17144285043 -0.000009138979 -1104.17174533968 -0.000302489254 -1104.17175380207 -0.000008462386 -1104.17174975916 0.000004042904 -1104.17175465568 -0.000004896519 -1104.17175478322 -0.000000127534 -1104.17175478445 -0.000000001234 -1104.17175478460 -0.000000000155 -1104.17175478462 -0.000000000020 -1104.17175478467 -0.000000000046 -1104.17175478 17 1.098616018058e+03 -6.773878369991e+03 2.473528271821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 143 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 3.70D+02 7.85D+00. AX will form 143 AO Fock derivatives at one time. 142 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 9.25D+01 1.58D+00. 141 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 7.23D-01 1.05D-01. 141 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.94D-04 1.17D-03. 85 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.82D-08 1.44D-05. 6 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 3.28D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.55D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 661 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.585 -15.945 209.010 4.137 -8.036 203.117 363.565 -31.190 356.358 20.103 -28.475 443.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10610.600S 2017-11-23T20:15:21.000+01:00 -24.27438 -24.27109 -18.77331 -13.98499 -9.99422 -9.99071 -9.98312 -9.93314 -9.93054 -9.92327 -9.92230 -9.92213 -9.91943 -9.91841 -9.91796 -9.91488 -9.91385 -9.91365 -9.91341 -9.91323 -9.90752 -9.89062 -9.89055 -9.88411 -1.10208 -1.09858 -0.94606 -0.84264 -0.80015 -0.79109 -0.74231 -0.70891 -0.69381 -0.68693 -0.68319 -0.67783 -0.64778 -0.62632 -0.61121 -0.56941 -0.56856 -0.54989 -0.54545 -0.52474 -0.51675 -0.50193 -0.48822 -0.47981 -0.45859 -0.44422 -0.44174 -0.43765 -0.43327 -0.42458 -0.42047 -0.41225 -0.40100 -0.39923 -0.39830 -0.39464 -0.38935 -0.38801 -0.38017 -0.36697 -0.35193 -0.34799 -0.34145 -0.33826 -0.33338 -0.32913 -0.32481 -0.32082 -0.31535 -0.31335 -0.31150 -0.30823 -0.30220 -0.29580 -0.29217 -0.29134 -0.28169 -0.27461 -0.25160 -0.23689 -0.23072 -0.22645 -0.22066 -0.16277 -0.06236 -0.05044 -0.04452 -0.03583 0.02885 0.04388 0.05035 0.06485 0.07468 0.07861 0.08762 0.09423 0.09470 0.09878 0.10593 0.11334 0.11551 0.12039 0.12199 0.12450 0.13169 0.13801 0.13863 0.14479 0.14756 0.14885 0.15143 0.15794 0.16329 0.16791 0.17722 0.18406 0.18761 0.19388 0.20204 0.20279 0.20946 0.21380 0.21687 0.21993 0.22549 0.23480 0.24185 0.24458 0.24645 0.24962 0.25837 0.26105 0.26472 0.27183 0.27784 0.28333 0.28479 0.29113 0.29806 0.30167 0.30219 0.31366 0.31890 0.32125 0.32546 0.33085 0.34153 0.34865 0.34976 0.35517 0.35808 0.35966 0.36740 0.36908 0.37762 0.37855 0.38709 0.38827 0.39304 0.39658 0.40009 0.40349 0.40856 0.41530 0.42089 0.42349 0.43096 0.43926 0.44346 0.45033 0.45716 0.46702 0.47368 0.47606 0.48934 0.49719 0.50384 0.50997 0.51900 0.53061 0.53247 0.54498 0.55353 0.56585 0.57797 0.59297 0.59813 0.60098 0.61704 0.62210 0.62414 0.63818 0.64583 0.66750 0.69261 0.70336 0.72238 0.72701 0.73013 0.75680 0.76396 0.81122 0.83883 0.85862 0.87441 0.89087 0.89211 0.90191 0.90900 0.91222 0.91802 0.92805 0.93411 0.94169 0.95236 0.95943 0.96738 0.97111 0.98254 0.99304 1.00011 1.00866 1.01872 1.02515 1.03617 1.04692 1.05636 1.06420 1.09532 1.10145 1.11376 1.11683 1.12945 1.14605 1.15258 1.16147 1.17144 1.17874 1.19251 1.20549 1.22047 1.24870 1.26071 1.26825 1.28370 1.30743 1.32234 1.34584 1.38993 1.43572 1.46415 1.49042 1.50733 1.52727 1.56269 1.82119 1.92935 1.93572 22.27641 22.36259 22.49503 22.50883 22.51661 22.54505 22.57573 22.59314 22.60166 22.62073 22.63312 22.66764 22.67199 22.67662 22.67917 22.68355 22.68970 22.72898 22.76234 22.78709 31.55395 41.57401 52.98987 52.99363 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 F F O N 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 -0.209790 -0.207322 -0.478390 -0.083895 -0.105191 -0.372817 0.037380 -0.436673 -0.427411 -0.446870 -0.443021 -0.760937 0.418414 0.442567 -0.522808 -0.566223 -0.416163 -0.411724 0.317765 0.302404 -0.178605 -0.179691 -0.397287 -0.395608 0.200453 0.228749 0.208535 0.210018 0.228229 0.210442 0.230541 0.215630 0.226386 0.230215 0.219895 0.271872 0.179517 0.242880 0.344315 0.261938 0.269165 0.289954 0.275969 0.230844 0.231891 0.255867 0.258590 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 F F O N C C C C C C C C C C C C C C C C C C C C -0.209790 -0.207322 -0.134075 -0.083895 0.095262 0.064467 0.037380 0.001573 0.013573 -0.004854 0.007089 -0.066668 0.418414 0.442567 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.1747 25.5356 31.8359 39.3485 44.4419 48.2297 51.5897 82.4724 108.6564 127.8053 185.0492 200.7983 218.7319 220.7926 231.2311 232.7142 251.4740 262.2370 289.2492 304.8340 316.9788 340.1639 359.5245 383.9140 392.6346 426.2366 439.7593 448.4206 464.5123 498.2856 506.8286 522.9108 567.4708 578.4879 613.4834 634.2896 638.0971 656.8437 687.4958 694.0047 714.5718 763.9548 780.3149 795.6651 799.7702 824.3648 831.7073 850.1947 866.8925 877.2524 879.1902 894.2981 900.6973 910.3264 913.2337 919.3147 934.9469 942.2918 965.3488 976.1600 985.4848 988.3010 989.4287 992.6559 1020.0386 1046.7726 1058.9868 1070.9126 1076.6329 1078.3505 1107.0492 1114.8393 1120.7244 1134.3643 1165.4153 1170.7233 1171.6768 1173.5194 1190.9758 1198.7649 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