Gaussian 09 GINC-KIMIK2021 CBGUSER 000254156 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 377.11626099999984 0 1 AuxInfo=1/0/N:21,22,23,24,25,26,18,19,20,15,16,17,12,13,14,6,9,7,10,8,11,5,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18,19,20,21)(23,24,25)/CRV:16.1,17.1,18.1,19.1,20.1,21.1,22.1,26.4/rA:50P4OOOO1O1O1O1O1O1O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;;;s6s9;s7s10;s8s11;s12;s13;s14;s2s15;s3s16;s4s17;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16456.inp" -scrdir="/scratch/" chk=000254156.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 000254156 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 31 16 16 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 4 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 2 3 4 5 18 19 20 12 13 14 12 13 14 15 16 17 18 21 22 19 23 24 20 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 1.6381 1.6414 1.6532 1.4662 1.4559 1.4531 1.4384 1.2225 1.2212 1.2162 1.2153 1.2146 1.2204 1.559 1.56 1.5586 1.5435 1.5272 1.5232 1.5464 1.5275 1.523 1.5542 1.5205 1.5291 1.1128 1.1146 1.1077 1.1177 1.1105 1.1143 1.1001 1.0997 1.1007 1.0989 1.1018 1.1013 1.1015 1.0999 1.0986 1.1008 1.0963 1.1033 1.0978 1.1024 1.1057 1.1016 1.0991 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 9 7 7 10 8 8 11 12 12 12 18 18 21 13 13 13 19 19 23 14 14 14 20 20 25 2 2 2 15 15 27 3 3 3 16 16 29 4 4 4 17 17 31 15 15 15 33 33 34 15 15 15 36 36 37 16 16 16 39 39 40 16 16 16 42 42 43 17 17 17 45 45 46 17 17 17 48 48 49 1 1 1 1 1 1 2 3 4 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 4 5 4 5 5 18 19 20 9 15 15 10 16 16 11 17 17 18 21 22 21 22 22 19 23 24 23 24 24 20 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 106.6071 103.3909 112.664 96.3453 118.7549 116.9027 116.9441 116.0273 116.2268 124.3759 118.03 117.5663 124.6995 117.5852 117.6708 124.7302 117.0523 118.2169 109.4818 105.9749 108.0347 109.439 110.9378 112.8064 109.1338 105.782 108.2521 109.5266 111.045 112.9039 106.9085 109.1459 107.2578 113.3874 108.4933 111.3771 104.427 109.2565 110.3177 110.0752 111.791 110.7751 104.1728 109.4051 110.7579 110.3239 111.3422 110.6516 111.559 112.535 101.7137 110.3479 111.0379 109.3583 112.7117 111.9851 110.8743 107.5734 106.9322 106.4211 112.2277 110.6802 111.3779 107.9803 107.4418 106.8999 112.4982 111.9254 111.3049 107.3826 106.9133 106.4723 112.1556 111.4801 111.1296 107.6511 107.0244 107.1391 112.2636 111.7505 112.8711 106.831 105.6251 107.0632 112.3273 112.0752 111.1967 106.488 107.8311 106.5991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 6 6 6 9 9 9 7 7 7 10 10 10 8 8 8 11 11 11 12 12 12 21 21 21 22 22 22 12 12 12 18 18 18 22 22 22 12 12 12 18 18 18 21 21 21 13 13 13 23 23 23 24 24 24 13 13 13 19 19 19 24 24 24 13 13 13 19 19 19 23 23 23 14 14 14 25 25 25 26 26 26 14 14 14 20 20 20 26 26 26 14 14 14 20 20 20 25 25 25 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 3 3 3 4 4 4 18 18 18 19 19 19 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 18 18 18 19 19 19 20 20 20 15 27 28 16 29 30 17 31 32 18 21 22 18 21 22 19 23 24 19 23 24 20 25 26 20 25 26 2 27 28 2 27 28 2 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 3 29 30 3 29 30 3 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 4 31 32 4 31 32 4 31 32 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 54.2741 -46.6528 -173.7705 49.8031 155.8444 -78.6823 -111.8445 139.3669 12.5548 -176.9623 65.3076 -56.6976 -173.225 68.8211 -53.4142 91.1941 -33.4669 -150.3737 24.1198 -93.8149 145.0386 -157.7109 84.3543 -36.7922 31.391 -86.3649 152.3653 -150.9201 91.324 -29.9458 73.0846 -163.9106 -43.1208 -106.6613 16.3436 137.1334 63.9711 -178.8621 -55.3019 179.7199 -63.1133 60.4469 -55.1704 61.9964 -174.4434 62.0101 -59.4532 -178.1543 -55.9532 -177.4165 63.8824 -179.9741 58.5626 -60.1385 57.8679 178.5779 -62.6424 177.8754 -61.4146 57.3651 -58.933 61.777 -179.4433 63.3908 -179.2893 -56.0243 178.7625 -63.9175 59.3474 -55.8641 61.4559 -175.2792 60.1907 -60.8258 -179.8417 -57.3019 -178.3184 62.6657 178.4027 57.3863 -61.6297 50.1112 170.9125 -69.6423 169.893 -69.3057 50.1395 -66.6476 54.1537 173.5989 51.8826 177.7582 -60.8138 -68.4451 57.4306 178.8585 167.2633 -66.861 54.567 76.3714 -163.6161 -42.8745 -164.5782 -44.5657 76.1759 -41.867 78.1455 -161.1129 55.1287 -64.7155 176.0806 -60.0246 -179.8689 60.9272 174.4964 54.6521 -64.5518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109428 LenC2= 18622 LenP2D= 56211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.97D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00169 0.00236 0.00245 0.00296 0.00392 0.00407 0.00458 0.00474 0.00585 0.00597 0.00731 0.01521 0.01921 0.02283 0.02799 0.03482 0.04016 0.04160 0.04254 0.04721 0.05252 0.05267 0.05399 0.05478 0.05505 0.05539 0.05549 0.05600 0.05623 0.05655 0.05666 0.05755 0.05789 0.05817 0.05822 0.05854 0.05891 0.05902 0.05910 0.06036 0.06099 0.06192 0.06417 0.06897 0.07278 0.07518 0.08049 0.10916 0.11193 0.11993 0.12762 0.13504 0.13633 0.13989 0.14406 0.15291 0.15473 0.15557 0.15716 0.15763 0.15778 0.15858 0.15889 0.15941 0.15974 0.15999 0.16000 0.16003 0.16008 0.16010 0.16018 0.16028 0.16041 0.16053 0.16072 0.16149 0.16241 0.16372 0.17339 0.17781 0.20690 0.22446 0.22586 0.23042 0.23488 0.24678 0.25060 0.25229 0.25329 0.25935 0.26259 0.26615 0.26762 0.27154 0.27365 0.27695 0.28810 0.29523 0.29677 0.29817 0.30004 0.30066 0.30308 0.30878 0.32039 0.32248 0.32373 0.32488 0.32693 0.32876 0.32984 0.33344 0.33434 0.33497 0.33511 0.33564 0.33580 0.33616 0.33647 0.33676 0.33687 0.33711 0.33795 0.33829 0.33855 0.33988 0.34026 0.34107 0.34833 0.37501 0.38159 0.39345 0.41860 0.44663 0.46530 0.57160 0.65180 0.89273 0.93465 0.94895 0.95996 0.97205 0.97541 RFO step: Lambda=-3.39698941D-08. 1 2 0.00099697 0.00000078 0.00000061 0.00000000 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 A89 A90 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 3.25466 3.25219 3.26492 2.99103 2.82384 2.81451 2.78794 2.43164 2.43185 2.42650 2.42192 2.41899 2.42870 2.98036 2.98235 2.97488 2.89420 2.92897 2.90671 2.90123 2.92768 2.90218 2.93603 2.89920 2.91744 2.08800 2.08480 2.09010 2.08576 2.09036 2.08185 2.08617 2.08412 2.08575 2.07982 2.08687 2.08210 2.08539 2.08462 2.08639 2.07987 2.08750 2.08126 2.08429 2.08597 2.08015 2.08190 2.08490 2.08682 1.84098 1.82404 1.97186 1.68928 2.07630 2.02497 2.08332 2.07734 2.08981 2.16532 2.06977 2.04677 2.16901 2.05282 2.05987 2.16973 2.04079 2.07197 1.89473 1.83878 1.89272 1.90408 1.96790 1.96008 1.87808 1.83845 1.89826 1.90761 1.96775 1.96707 1.82905 1.91077 1.87705 1.97877 1.89829 1.96264 1.86518 1.90353 1.91863 1.89747 1.94977 1.92771 1.85712 1.91566 1.92170 1.89853 1.94478 1.92473 1.95777 1.93329 1.82050 1.89592 1.92140 1.93470 1.94662 1.92191 1.90323 1.90407 1.89582 1.89118 1.93418 1.89204 1.93653 1.90701 1.90170 1.89171 1.94312 1.92484 1.90778 1.90354 1.89636 1.88713 1.93755 1.89606 1.93531 1.89902 1.90060 1.89448 1.93103 1.89876 1.96296 1.89802 1.88251 1.88918 1.94320 1.93009 1.90505 1.89601 1.90457 1.88382 0.94406 -0.82643 -3.04321 0.94192 2.81194 -1.29289 -2.02314 2.37568 0.16038 -3.10801 1.12689 -0.98900 -3.07647 1.15531 -0.96663 1.65393 -0.46777 -2.55016 0.42360 -1.61404 2.56726 -2.77111 1.47444 -0.62744 0.61696 -1.41673 2.75365 -2.58039 1.66910 -0.44371 1.19602 -2.95930 -0.82200 -1.90719 0.22068 2.35798 1.12315 -3.10776 -0.97602 3.11840 -1.11251 1.01923 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-0.00009 0.00000 -0.00002 -0.00002 -0.00016 -0.00016 -0.00016 -0.00015 -0.00014 -0.00014 0.00061 0.00063 0.00059 0.00064 0.00066 0.00062 0.00023 0.00026 0.00023 0.00020 0.00022 0.00020 0.00020 0.00020 0.00022 0.00020 0.00021 0.00023 0.00019 0.00020 0.00022 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00049 -0.00049 -0.00045 -0.00047 -0.00047 -0.00043 -0.00047 -0.00048 -0.00043 -0.00031 -0.00032 -0.00032 -0.00028 -0.00028 -0.00029 -0.00027 -0.00028 -0.00028 0.00007 0.00007 0.00008 0.00003 0.00003 0.00004 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00006 -0.00004 -0.00003 -0.00009 -0.00007 -0.00005 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00002 -0.00002 -0.00002 0.00048 0.00049 0.00052 0.00051 0.00052 0.00055 0.00047 0.00048 0.00051 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00001 0.00008 -0.00005 -0.00005 -0.00006 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00005 -0.00003 -0.00004 0.00008 -0.00003 0.00008 0.00008 -0.00002 -0.00002 0.00007 -0.00006 0.00000 -0.00013 0.00014 0.00003 0.00001 -0.00003 0.00003 -0.00002 -0.00005 0.00001 0.00005 -0.00003 -0.00014 0.00005 0.00004 0.00000 0.00000 0.00004 0.00006 -0.00011 0.00003 0.00001 0.00010 -0.00008 0.00005 -0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00001 -0.00003 0.00006 -0.00009 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00011 -0.00004 0.00000 -0.00013 0.00007 -0.00001 -0.00012 -0.00008 -0.00006 0.00011 0.00015 0.00012 0.00021 0.00024 0.00020 0.00003 0.00001 0.00004 0.00031 0.00031 0.00029 -0.00040 -0.00039 -0.00029 -0.00056 -0.00057 -0.00051 -0.00070 -0.00072 -0.00065 0.00163 0.00168 0.00158 0.00185 0.00189 0.00179 -0.00068 -0.00069 -0.00084 -0.00087 -0.00088 -0.00103 -0.00012 -0.00013 -0.00014 -0.00012 -0.00013 -0.00014 -0.00011 -0.00012 -0.00013 0.00008 0.00006 0.00005 0.00005 0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00033 -0.00036 -0.00032 -0.00030 -0.00032 -0.00029 -0.00027 -0.00029 -0.00025 -0.00070 -0.00070 -0.00069 -0.00071 -0.00072 -0.00071 -0.00066 -0.00066 -0.00066 -0.00065 -0.00067 -0.00069 -0.00052 -0.00053 -0.00055 -0.00055 -0.00057 -0.00059 -0.00028 -0.00029 -0.00025 -0.00042 -0.00043 -0.00039 -0.00039 -0.00040 -0.00036 0.00017 0.00017 0.00008 0.00026 0.00026 0.00017 0.00028 0.00028 0.00019 0.00056 0.00053 0.00057 0.00057 0.00054 0.00058 0.00065 0.00062 0.00066 0.00132 0.00144 0.00148 0.00119 0.00131 0.00134 0.00115 0.00128 0.00131 0.00005 0.00007 0.00000 0.00003 0.00004 0.00004 -0.00002 -0.00001 0.00006 0.00003 0.00002 -0.00004 -0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00002 0.00011 -0.00004 -0.00006 -0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00004 0.00008 -0.00004 -0.00009 0.00008 0.00001 0.00008 0.00006 0.00001 -0.00001 0.00007 -0.00007 0.00000 -0.00018 0.00019 0.00004 -0.00003 -0.00001 0.00004 -0.00001 -0.00005 0.00000 0.00005 -0.00003 -0.00017 0.00008 0.00005 -0.00002 0.00000 0.00005 0.00004 -0.00008 -0.00002 0.00003 0.00013 -0.00009 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00006 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00006 -0.00001 -0.00001 -0.00001 0.00005 -0.00007 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00008 0.00007 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00005 0.00005 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00014 -0.00006 -0.00002 -0.00015 0.00009 -0.00001 -0.00020 -0.00011 -0.00015 0.00018 0.00023 0.00021 0.00031 0.00036 0.00032 0.00008 0.00004 0.00006 0.00025 0.00023 0.00020 -0.00039 -0.00041 -0.00031 -0.00072 -0.00073 -0.00067 -0.00085 -0.00086 -0.00080 0.00225 0.00231 0.00218 0.00249 0.00255 0.00242 -0.00045 -0.00043 -0.00061 -0.00067 -0.00066 -0.00083 0.00008 0.00007 0.00009 0.00009 0.00008 0.00010 0.00008 0.00007 0.00009 0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00007 -0.00008 -0.00009 -0.00011 -0.00034 -0.00036 -0.00032 -0.00030 -0.00032 -0.00028 -0.00028 -0.00030 -0.00026 -0.00118 -0.00119 -0.00114 -0.00118 -0.00119 -0.00114 -0.00113 -0.00114 -0.00109 -0.00096 -0.00098 -0.00101 -0.00080 -0.00082 -0.00085 -0.00082 -0.00084 -0.00087 -0.00021 -0.00023 -0.00017 -0.00039 -0.00041 -0.00035 -0.00037 -0.00039 -0.00033 0.00014 0.00016 0.00009 0.00020 0.00022 0.00015 0.00019 0.00021 0.00014 0.00049 0.00046 0.00050 0.00050 0.00048 0.00051 0.00063 0.00061 0.00064 0.00180 0.00194 0.00199 0.00169 0.00183 0.00189 0.00162 0.00176 0.00182 3.25470 3.25226 3.26492 2.99106 2.82388 2.81455 2.78792 2.43163 2.43191 2.42653 2.42194 2.41895 2.42868 2.98034 2.98233 2.97492 2.89421 2.92897 2.90673 2.90133 2.92764 2.90212 2.93597 2.89918 2.91745 2.08799 2.08480 2.09008 2.08577 2.09038 2.08186 2.08617 2.08411 2.08574 2.07982 2.08687 2.08210 2.08538 2.08462 2.08639 2.07988 2.08750 2.08126 2.08430 2.08596 2.08016 2.08188 2.08492 2.08679 1.84093 1.82413 1.97182 1.68919 2.07638 2.02498 2.08340 2.07741 2.08982 2.16531 2.06984 2.04670 2.16902 2.05265 2.06006 2.16978 2.04076 2.07196 1.89477 1.83877 1.89266 1.90408 1.96796 1.96005 1.87791 1.83853 1.89832 1.90759 1.96775 1.96712 1.82909 1.91069 1.87702 1.97880 1.89842 1.96255 1.86520 1.90349 1.91862 1.89750 1.94975 1.92772 1.85706 1.91566 1.92171 1.89858 1.94477 1.92475 1.95784 1.93328 1.82049 1.89590 1.92145 1.93462 1.94662 1.92193 1.90320 1.90407 1.89581 1.89121 1.93415 1.89205 1.93652 1.90701 1.90171 1.89174 1.94305 1.92491 1.90778 1.90356 1.89636 1.88712 1.93758 1.89606 1.93532 1.89900 1.90054 1.89453 1.93104 1.89877 1.96296 1.89798 1.88250 1.88920 1.94334 1.93003 1.90504 1.89585 1.90466 1.88381 0.94387 -0.82654 -3.04336 0.94210 2.81217 -1.29269 -2.02284 2.37604 0.16070 -3.10793 1.12693 -0.98894 -3.07623 1.15554 -0.96644 1.65354 -0.46819 -2.55047 0.42288 -1.61477 2.56660 -2.77196 1.47358 -0.62823 0.61921 -1.41443 2.75583 -2.57791 1.67165 -0.44129 1.19557 -2.95973 -0.82260 -1.90786 0.22002 2.35715 1.12323 -3.10769 -0.97593 3.11848 -1.11244 1.01933 -0.97431 1.07796 -3.07347 1.07279 -1.04378 -3.11672 -0.95851 -3.07508 1.13517 3.12970 1.01314 -1.05980 1.06708 -3.12342 -1.04803 -3.11737 -1.02467 1.05071 -0.95761 1.13508 -3.07271 1.07845 3.14117 -1.01647 3.06633 -1.15414 0.97141 -1.01466 1.04806 -3.10959 1.03327 -1.08230 3.12837 -0.98001 -3.09557 1.11509 3.10062 0.98506 -1.08746 1.00956 3.09700 -1.10558 3.09086 -1.10487 0.97573 -1.02247 1.06497 -3.13761 0.94892 3.09192 -1.06993 -1.13380 1.00920 3.13053 2.95219 -1.18800 0.93334 1.11937 -3.07986 -0.98711 -3.12847 -1.04452 1.04823 -0.96586 1.11810 -3.07234 0.95447 -1.15502 3.05831 -1.01740 -3.12689 1.08644 3.05920 0.94971 -1.12015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.008343 0.000997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.846204e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 4 6 7 8 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 2 3 4 5 18 19 20 12 13 14 12 13 14 15 16 17 18 21 22 19 23 24 20 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 1.7223 1.721 1.7277 1.5828 1.4943 1.4894 1.4753 1.2868 1.2869 1.2841 1.2816 1.2801 1.2852 1.5771 1.5782 1.5742 1.5315 1.5499 1.5382 1.5353 1.5493 1.5358 1.5537 1.5342 1.5438 1.1049 1.1032 1.106 1.1037 1.1062 1.1017 1.104 1.1029 1.1037 1.1006 1.1043 1.1018 1.1035 1.1031 1.1041 1.1006 1.1047 1.1014 1.103 1.1038 1.1008 1.1017 1.1033 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 6 6 9 7 7 10 8 8 11 12 12 12 18 18 21 13 13 13 19 19 23 14 14 14 20 20 25 2 2 2 15 15 27 3 3 3 16 16 29 4 4 4 17 17 31 15 15 15 33 33 34 15 15 15 36 36 37 16 16 16 39 39 40 16 16 16 42 42 43 17 17 17 45 45 46 17 17 17 48 48 49 1 1 1 1 1 1 2 3 4 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 4 5 4 5 5 18 19 20 9 15 15 10 16 16 11 17 17 18 21 22 21 22 22 19 23 24 23 24 24 20 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 105.4802 104.5101 112.9791 96.7886 118.9631 116.0222 119.3656 119.023 119.7372 124.0637 118.5891 117.2711 124.2753 117.6182 118.0221 124.3164 116.9287 118.7149 108.56 105.3544 108.4447 109.0958 112.7526 112.3042 107.6059 105.3353 108.7625 109.2979 112.7436 112.7051 104.797 109.479 107.5468 113.375 108.7638 112.4509 106.8668 109.0642 109.9294 108.7168 111.7139 110.4495 106.4051 109.7593 110.1055 108.778 111.4278 110.2786 112.1722 110.7695 104.3069 108.628 110.0884 110.8499 111.5333 110.1173 109.0473 109.0952 108.6227 108.3569 110.8203 108.4058 110.955 109.2639 108.9595 108.3868 111.3328 110.285 109.3078 109.065 108.6532 108.1245 111.0132 108.6364 110.8853 108.8061 108.8961 108.5459 110.64 108.7907 112.4696 108.7484 107.8598 108.2419 111.337 110.5858 109.1514 108.6332 109.1239 107.9349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 6 6 6 9 9 9 7 7 7 10 10 10 8 8 8 11 11 11 12 12 12 21 21 21 22 22 22 12 12 12 18 18 18 22 22 22 12 12 12 18 18 18 21 21 21 13 13 13 23 23 23 24 24 24 13 13 13 19 19 19 24 24 24 13 13 13 19 19 19 23 23 23 14 14 14 25 25 25 26 26 26 14 14 14 20 20 20 26 26 26 14 14 14 20 20 20 25 25 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 2 2 2 3 3 3 4 4 4 18 18 18 19 19 19 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 18 18 18 19 19 19 20 20 20 15 27 28 16 29 30 17 31 32 18 21 22 18 21 22 19 23 24 19 23 24 20 25 26 20 25 26 2 27 28 2 27 28 2 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 3 29 30 3 29 30 3 29 30 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 4 31 32 4 31 32 4 31 32 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 54.0908 -47.3511 -174.3629 53.9678 161.1125 -74.0773 -115.9177 136.1162 9.1892 -178.0758 64.5661 -56.6658 -176.269 66.1943 -55.3839 94.7631 -26.8015 -146.1133 24.2703 -92.4778 147.0934 -158.7727 84.4792 -35.9496 35.3494 -81.1728 157.7725 -147.8456 95.6323 -25.4224 68.527 -169.5552 -47.0969 -109.274 12.6438 135.1021 64.3517 -178.0616 -55.9217 178.671 -63.7422 58.3976 -55.8287 61.7581 -176.1021 61.4657 -59.8039 -178.5734 -54.917 -176.1866 65.044 179.3232 58.0536 -60.7159 61.1586 -178.9381 -60.0292 -178.5948 -58.6914 60.2175 -54.8508 65.0526 -176.0385 61.8583 180.0439 -58.1742 175.7555 -66.0589 55.723 -58.071 60.1146 -178.1035 59.257 -61.9548 179.3002 -56.1046 -177.3164 63.9387 177.6998 56.4881 -62.2569 57.8554 177.4583 -63.3356 177.1157 -63.2813 55.9248 -58.5621 61.0408 -179.753 54.3615 177.1449 -61.3077 -64.9732 57.8102 179.3576 169.1373 -68.0793 53.4681 64.1074 -176.4892 -56.5856 -179.2772 -59.8737 60.0299 -55.3759 64.0276 -176.0689 54.5843 -66.2885 175.1142 -58.3896 -179.2624 62.1403 175.1863 54.3135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.11626099999984 AuxInfo=1/0/N:21,22,23,24,25,26,18,19,20,15,16,17,12,13,14,6,9,7,10,8,11,5,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18,19,20,21)(23,24,25)/CRV:16.1,17.1,18.1,19.1,20.1,21.1,22.1,26.4/rA:50P4OOOO1O1O1O1O1O1O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;;;s6s9;s7s10;s8s11;s12;s13;s14;s2s15;s3s16;s4s17;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638116 0.000000 1.641413 2.629568 0.000000 1.653154 2.582766 2.454984 0.000000 1.466173 2.585346 2.675697 2.660079 0.000000 4.124523 2.955187 3.995783 5.181980 4.985012 0.000000 4.137638 3.955171 3.020864 4.427349 5.457375 3.375122 0.000000 4.885794 4.998772 5.771507 3.428597 5.644227 7.446652 6.708012 0.000000 5.340085 3.803236 5.742724 6.293976 5.976042 2.156237 5.304459 7.886893 0.000000 5.228797 5.619469 3.720004 5.314521 6.394556 5.342519 2.157619 7.682919 7.387910 0.000000 4.067680 3.515990 5.160847 3.203996 4.902922 5.765412 5.882909 2.158650 5.863831 7.381315 0.000000 4.357668 2.866359 4.627107 5.259159 5.184995 1.222527 4.144658 7.054968 1.215320 6.236610 5.163710 0.000000 4.309529 4.541455 2.849882 4.647714 5.491121 4.164085 1.221166 7.237736 6.234137 1.214626 6.652658 5.083128 0.000000 4.032199 3.972891 5.137279 2.825222 4.734820 6.531213 6.261534 1.216202 6.859233 7.471033 1.220413 6.079894 6.851317 0.000000 3.923933 2.371050 4.436875 4.370171 4.945788 2.390930 4.059160 5.622696 2.379346 6.160921 3.701852 1.559042 5.104459 4.694825 0.000000 3.915070 4.372399 2.367079 4.709724 4.770636 4.057779 2.385187 7.786458 6.190374 2.380915 7.103916 5.117214 1.559993 7.245254 5.423660 0.000000 3.447546 3.790045 4.797128 2.475321 3.700968 6.676596 6.637857 2.373307 7.088441 7.724892 2.391093 6.333123 7.043331 1.558595 5.188621 7.110328 0.000000 2.639008 1.455892 3.070910 2.931100 3.898909 2.725663 3.189422 4.725825 3.623411 5.087436 3.179497 2.533421 4.075304 3.866185 1.543530 4.401259 4.240603 0.000000 2.626577 3.011728 1.453094 3.792043 3.406571 3.198632 2.745067 7.011853 5.168581 3.600008 6.099115 4.121236 2.531049 6.288862 4.419813 1.546362 6.003550 3.401735 0.000000 2.627449 3.585208 3.690932 1.438371 2.965898 6.422504 5.859563 3.003306 7.291761 6.617736 3.313665 6.368264 6.030502 2.500734 5.397936 6.006102 1.554163 4.116051 5.044967 0.000000 5.135672 3.735398 5.385629 5.278870 6.312034 3.170695 4.155720 5.970213 3.076658 6.246759 4.197795 2.464465 5.348443 5.265355 1.527219 6.031083 6.108710 2.506776 5.349487 6.347196 0.000000 4.340859 2.779560 5.302800 4.721572 5.051056 3.551150 5.492461 5.452562 2.735518 7.532763 3.318399 2.494212 6.473084 4.393975 1.523186 6.653140 4.793741 2.526444 5.453689 5.400811 2.540842 0.000000 5.124054 5.294012 3.732834 6.103252 5.853599 4.109446 3.096220 9.141922 6.216383 3.136853 8.255223 5.308748 2.462301 8.534802 5.984442 1.527475 8.427070 5.288990 2.510658 7.415568 6.499441 7.273973 0.000000 4.369659 5.279108 2.784881 4.972911 4.996943 5.496567 3.579093 8.114055 7.588578 2.705218 7.787435 6.506264 2.498238 7.697559 6.681235 1.522962 7.396259 5.475477 2.530227 6.073514 7.342035 7.804632 2.542305 0.000000 3.341336 3.284553 4.931496 3.095383 3.298471 6.107028 6.832270 3.611154 6.201586 8.186849 2.682300 5.634148 7.323822 2.509110 4.669198 7.201300 1.520499 4.041938 5.878068 2.569705 5.818371 3.971590 8.350394 7.666204 0.000000 4.811900 5.291099 6.118317 3.777534 4.807969 8.196017 8.065908 2.752743 8.523077 8.988156 3.506391 7.824717 8.400725 2.486221 6.659401 8.452839 1.529062 5.760889 7.388963 2.502202 7.521048 6.128154 9.817176 8.574110 2.518898 0.000000 2.921354 2.103914 3.501537 2.568132 4.201423 3.814796 3.694302 3.677302 4.506313 5.394937 2.246058 3.507777 4.550799 2.911055 2.190860 5.065126 3.574837 1.112764 4.176566 3.598077 2.779963 2.796405 6.114101 5.964965 3.674105 5.037820 0.000000 2.869144 2.118689 2.653326 3.210768 4.239487 2.502360 2.076388 5.323846 3.967675 4.030529 4.070270 2.763383 3.005572 4.626296 2.214071 3.494636 5.003167 1.114592 2.784604 4.578197 2.784572 3.504824 4.364375 4.655582 4.974455 6.508483 1.833143 0.000000 2.934655 3.456583 2.099551 4.338917 3.218876 3.680471 3.821360 7.680195 5.490870 4.487559 6.745584 4.594586 3.504035 6.886788 5.079466 2.192758 6.376791 4.181347 1.107724 5.409862 6.165170 5.936154 2.792534 2.798000 6.097434 7.691887 4.990727 3.742731 0.000000 2.834160 2.560265 2.124149 4.016278 3.740568 2.084208 2.497405 6.957854 4.093139 3.960137 5.748977 3.038167 2.759461 6.151282 3.492255 2.213268 6.032787 2.750483 1.117709 5.325263 4.411317 4.614943 2.774505 3.507669 5.749130 7.504169 3.708381 2.156061 1.830205 0.000000 2.728575 3.940840 3.825462 2.127565 2.511587 6.779560 6.401708 4.021722 7.680758 7.038198 4.254732 6.804612 6.430473 3.484296 6.024170 6.143927 2.202037 4.769703 5.119144 1.110525 7.124288 5.973045 7.520353 6.055291 2.817548 2.807575 4.446999 5.198903 5.261371 5.533243 0.000000 3.455326 4.466550 4.162022 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4.527033 2.886523 5.508972 4.947663 5.314608 3.654313 5.722786 6.007783 2.786319 7.812668 3.813283 2.527522 6.737783 4.900499 1.538166 6.967184 5.242955 2.556126 5.766136 5.741900 2.564743 0.000000 5.275167 5.490187 3.799568 6.319247 6.036322 4.340361 3.112752 9.368756 6.558694 3.247338 8.687784 5.599022 2.486798 8.862559 6.278309 1.549262 8.743177 5.535972 2.515822 7.643277 6.789210 7.588826 0.000000 4.545916 5.512287 2.899588 5.182210 5.204891 5.741817 3.688719 8.211248 7.942304 2.751586 8.117677 6.800522 2.531489 7.919070 6.985147 1.535766 7.635495 5.767452 2.557090 6.261659 7.633204 8.140817 2.568182 0.000000 3.510254 3.566773 5.149039 3.100909 3.523545 6.489238 7.172680 3.711365 6.650815 8.413060 2.736584 6.005306 7.597426 2.538249 4.990293 7.518566 1.534191 4.303892 6.232812 2.580518 6.121831 4.363474 8.716961 7.960573 0.000000 5.000312 5.616449 6.313290 3.837035 5.025677 8.591309 8.427196 2.837911 9.022211 9.148918 3.584477 8.238081 8.640612 2.515379 7.066752 8.698431 1.543845 6.118437 7.678963 2.518036 7.934584 6.623825 10.104984 8.773417 2.558565 0.000000 3.047298 2.128946 3.642411 2.779930 4.429231 3.832613 3.906740 4.074003 4.543671 5.607820 2.560830 3.487261 4.762577 3.280217 2.156973 5.305170 3.906069 1.104924 4.388824 3.888853 2.758876 2.803158 6.338541 6.242224 3.872867 5.401198 0.000000 2.998098 2.138676 2.806400 3.410726 4.464090 2.503048 2.291255 5.593036 4.013082 4.293280 4.354350 2.744177 3.256410 4.910433 2.193848 3.785888 5.285253 1.103226 3.024684 4.826020 2.758458 3.519621 4.629462 4.972173 5.198324 6.807696 1.813765 0.000000 3.060087 3.658273 2.134327 4.503368 3.376490 3.909399 3.842880 7.887492 5.838666 4.515516 7.143392 4.875416 3.481423 7.180841 5.354095 2.161843 6.672963 4.409964 1.106034 5.611790 6.418123 6.261964 2.787072 2.792850 6.462439 7.964202 5.190559 3.959475 0.000000 2.979431 2.783352 2.136970 4.243824 3.928628 2.303252 2.500741 7.304721 4.434056 4.005553 6.257627 3.332739 2.743119 6.568672 3.814057 2.193943 6.426135 3.020894 1.103737 5.603060 4.705865 4.969956 2.739779 3.518911 6.178019 7.884107 3.942183 2.400751 1.813215 0.000000 2.823772 4.119284 3.963208 2.134849 2.645765 7.007841 6.645014 3.993420 7.978004 7.160193 4.294577 7.034146 6.587070 3.454568 6.246544 6.309202 2.176116 4.990578 5.301466 1.106172 7.349594 6.247303 7.708488 6.230956 2.799638 2.805161 4.670794 5.402167 5.426855 5.746825 0.000000 3.582272 4.696637 4.290478 2.047805 4.088114 7.427639 6.389051 2.685563 8.501353 6.685073 3.788274 7.443469 6.356429 2.706119 6.407505 6.485935 2.191662 5.053274 5.773118 1.101667 7.181597 6.576365 7.992428 6.372805 3.524645 2.702806 4.430327 5.337599 6.194603 6.199721 1.817900 0.000000 5.405191 4.109089 5.297866 5.625175 6.782461 3.052626 3.555470 6.803596 3.557656 5.684124 5.239523 2.739596 4.836318 6.191170 2.208418 5.705842 6.980016 2.733776 5.230771 6.907560 1.103954 3.528216 6.091951 7.057854 6.772541 8.458746 3.086465 2.519630 6.137768 4.353183 7.627235 7.364178 0.000000 6.196688 4.610964 6.494577 6.496519 7.361003 3.624016 5.231701 7.342181 2.888959 7.425456 5.402699 2.703505 6.492431 6.562487 2.189635 7.159718 7.335600 3.473371 6.430648 7.599345 1.102867 2.802390 7.468344 8.543538 6.832919 8.761001 3.776950 3.758787 7.179887 5.457326 8.283566 8.196750 1.797671 0.000000 5.477400 4.135281 5.830917 5.331631 6.795205 4.202782 4.798663 5.700984 4.106132 6.781112 3.947861 3.462988 5.997629 5.069393 2.176494 6.843267 6.064666 2.778980 6.151963 6.353582 1.103730 2.807276 7.493010 8.045333 5.861754 7.435279 2.568583 3.149353 7.019874 5.380756 7.185786 6.807963 1.793079 1.789205 0.000000 5.574556 3.897162 6.493762 6.047296 6.293443 4.044148 6.435322 6.937639 2.548919 8.610514 4.696094 2.776442 7.521049 5.852450 2.186479 7.769093 6.245946 3.509549 6.604724 6.824234 2.784662 1.100592 8.236812 9.024234 5.294258 7.567211 3.796153 4.358491 7.072060 5.716957 7.316410 7.657248 3.805980 2.570123 3.114720 0.000000 4.668666 3.231769 5.748697 4.700764 5.515302 4.523672 6.052165 5.156162 3.855209 8.018956 2.902461 3.487603 7.049501 4.083137 2.158276 7.409561 4.628501 2.775064 6.253673 5.329746 2.830690 1.104324 8.194222 8.478744 3.888276 5.930250 2.566466 3.803705 6.819194 5.571164 5.959657 6.085937 3.832637 3.195439 2.624300 1.798001 0.000000 4.097611 2.547620 5.283418 4.751220 4.593661 3.756575 6.023554 6.157501 2.970103 8.029580 4.040701 2.769428 6.899633 4.949706 2.189090 6.887682 4.952149 2.825436 5.538950 5.429743 3.522999 1.101798 7.526085 7.979708 3.849295 6.300833 3.189325 3.820951 5.858187 4.825807 5.757137 6.378589 4.372600 3.797815 3.828993 1.792548 1.789158 0.000000 5.382031 5.242450 4.091462 6.477448 6.235059 3.542082 2.869418 9.412106 5.703675 3.655736 8.497603 4.819544 2.716886 8.831001 5.646661 2.204976 8.815671 5.139770 2.745386 7.869080 6.068081 6.996422 1.103541 3.527535 8.669518 10.252503 6.029478 4.241214 3.136075 2.505651 8.013559 8.297029 5.351641 6.643301 6.866466 7.537729 7.678298 7.011684 0.000000 6.187177 6.457632 4.603697 7.069027 7.001505 5.241442 3.517703 9.985434 7.456491 3.065823 9.445745 6.495211 2.724786 9.588054 7.125781 2.191376 9.546532 6.370472 3.480615 8.389040 7.470064 8.502340 1.103131 2.798602 9.632944 10.878885 7.099816 5.385695 3.796575 3.751752 8.493913 8.626434 6.665660 8.147579 8.135088 9.136989 9.066974 8.513834 1.797212 0.000000 5.488775 5.801237 4.144820 6.717139 5.968949 4.742039 4.095630 9.938872 6.852878 4.212106 9.228341 5.997386 3.465621 9.361801 6.806361 2.179522 9.069588 6.097657 2.779077 7.949314 7.489008 7.998277 1.104070 2.829147 8.942624 10.391666 6.954506 5.310575 2.593619 3.108814 7.864172 8.368080 6.887815 8.125244 8.237360 8.635280 8.666215 7.795285 1.793362 1.787073 0.000000 5.564651 6.468533 3.879954 6.049521 6.288758 6.457882 4.030084 8.877181 8.705752 2.515194 8.901457 7.559714 2.756621 8.696640 7.751272 2.186817 8.518634 6.562683 3.512344 7.126003 8.238958 8.992850 2.821241 1.100620 8.935626 9.626975 6.997987 5.673947 3.808989 4.358448 7.155344 7.119948 7.553971 9.140735 8.635732 9.849813 9.314470 8.913002 3.825337 2.601842 3.190793 0.000000 4.783907 5.829059 3.323953 5.644548 5.116018 6.076400 4.554917 8.841151 8.215501 3.827027 8.691045 7.156784 3.492364 8.463910 7.481189 2.159424 7.993729 6.318025 2.815954 6.611003 8.280773 8.540954 2.805995 1.104656 8.201356 9.084131 6.871139 5.621076 2.598400 3.826165 6.398940 6.811465 7.774224 9.146394 8.757547 9.410556 8.948632 8.250175 3.821249 3.137115 2.616368 1.793182 0.000000 4.074803 5.265198 2.527728 4.427202 4.763334 6.039231 3.870170 7.344631 8.153493 2.909444 7.471288 6.959657 2.801060 7.138308 6.909058 2.185761 6.830898 5.548900 2.791268 5.392823 7.584787 7.971411 3.524963 1.101358 7.309480 7.882111 5.851794 4.853918 3.117558 3.804248 5.381146 5.399982 7.092456 8.567858 7.859847 8.930321 8.177678 7.802662 4.368631 3.812646 3.831408 1.791504 1.790861 0.000000 4.540690 4.333404 6.173854 4.094876 4.550804 7.090163 7.986857 3.960921 6.928741 9.336907 2.815193 6.433235 8.513593 2.814689 5.340541 8.507845 2.182478 4.911865 7.208523 3.534359 6.372561 4.442283 9.664458 9.017077 1.102959 2.782192 4.409514 5.896804 7.456356 7.055851 3.805880 4.356638 7.149499 6.965666 6.020872 5.227872 3.826211 3.988889 9.542547 10.588950 9.909164 9.983192 9.275865 8.378065 0.000000 3.579093 3.910669 5.260435 3.479714 3.097656 6.832622 7.625517 4.564299 7.053287 8.763749 3.824228 6.450117 7.923606 3.495933 5.648192 7.629313 2.159449 4.932680 6.289026 2.812624 6.915581 5.035293 8.801851 7.958358 1.103846 2.822944 4.677962 5.762612 6.332136 6.338964 2.578503 3.808183 7.528135 7.609448 6.773136 5.939414 4.734857 4.328006 8.829924 9.750580 8.895719 8.979628 8.054381 7.319881 1.793776 0.000000 2.897375 2.562258 4.526642 2.827153 3.170698 5.413615 6.332194 4.033717 5.567402 7.766373 2.566949 4.904747 6.857088 2.779257 3.928344 6.795913 2.203705 3.309882 5.466644 2.868959 5.140414 3.365240 7.903570 7.411088 1.100768 3.527156 3.027124 4.258042 5.750434 5.276282 3.178853 3.873624 5.791554 5.842793 4.996825 4.346744 3.033941 2.842090 7.765116 8.843665 8.156699 8.390974 7.679749 6.871530 1.781267 1.786303 0.000000 5.476331 6.214847 6.570613 4.074517 5.657618 9.127223 8.559798 2.510727 9.713611 9.061407 3.946086 8.844818 8.701508 2.715487 7.617041 8.871806 2.198841 6.564133 8.008853 2.758643 8.348053 7.322117 10.340755 8.832832 3.516706 1.101695 5.760287 7.136913 8.367992 8.288298 3.183862 2.480564 8.781963 9.232095 7.773413 8.287889 6.580167 7.106795 10.549148 11.030195 10.690220 9.599510 9.217281 7.870098 3.780564 3.840707 4.374141 0.000000 5.764882 6.125507 7.170809 4.677541 5.782139 9.047676 9.131010 3.174889 9.220875 10.008240 3.650503 8.548585 9.457141 2.804204 7.314370 9.564181 2.190545 6.558015 8.485403 3.490251 8.129031 6.669829 10.929239 9.740717 2.776195 1.103284 5.798733 7.353824 8.782970 8.584153 3.806293 3.730364 8.763927 8.863309 7.563275 7.514251 5.885889 6.377768 10.996623 11.731563 11.228775 10.606438 10.061318 8.881887 2.543296 3.142746 3.786240 1.791000 0.000000 5.095508 5.899801 6.442930 4.173816 4.787171 8.918018 8.856168 3.864785 9.394584 9.497434 4.494665 8.634674 8.963328 3.482717 7.605954 8.833822 2.172910 6.628542 7.771967 2.757972 8.615912 7.148209 10.224510 8.799813 2.832882 1.104295 6.048502 7.296388 7.908809 8.065031 2.589616 3.037719 9.126300 9.437216 8.219830 8.097794 6.573179 6.672674 10.440302 11.025036 10.399984 9.692129 8.982761 7.912397 3.162741 2.649199 3.853012 1.797316 1.785232 0.000000 0.2234480 0.1386376 0.1071163 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= 304 304 304 304 304 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109428 LenC2= 18327 LenP2D= 54673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.28D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 303 303 303 303 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1726.30162220839 -1726.66700484505 -0.365382636663 -1727.02957241376 -0.362567568703 -1721.20696329201 5.822609121743 -1726.43134580474 -5.224382512726 -1727.23555325888 -0.804207454143 -1726.96319604262 0.272357216266 -1727.36102299092 -0.397826948305 -1727.37426603367 -0.013243042753 -1727.37609212624 -0.001826092565 -1727.37686964531 -0.000777519066 -1727.37697416338 -0.000104518076 -1727.37697959244 -0.000005429061 -1727.37697734843 0.000002244014 -1727.37697157150 0.000005776928 -1727.37697901849 -0.000007446988 -1727.37698014054 -0.000001122050 -1727.37698038557 -0.000000245035 -1727.37698040474 -0.000000019167 -1727.37698040623 -0.000000001492 -1727.37698040642 -0.000000000186 -1727.37698040648 -0.000000000058 -1727.37698040648 -0.000000000006 -1727.37698041 23 1.722824254379e+03 -1.018388615014e+04 3.671597505715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. 8.72744046e-01 -2.49750295e-01 -6.91056998e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 15 8 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026259134 -0.002125243 0.070314296 -0.016506583 0.023823367 -0.004503640 -0.009351290 -0.019876742 0.011863143 0.009821942 -0.003747091 0.019014687 0.049537204 -0.003733282 -0.122666138 -0.031303214 -0.083048469 -0.010745516 -0.005554435 0.086517648 0.024207916 0.050691178 -0.034521226 0.070597130 -0.034957396 0.078475251 -0.033171596 0.001553178 -0.073936325 0.055305960 -0.070365644 0.054657444 0.006303306 0.055437712 0.001559568 0.036628866 0.004109378 -0.008771784 -0.066562643 0.018680438 -0.018876482 -0.061555228 0.014529795 -0.003778577 0.009453607 0.001262992 0.000857367 -0.019091311 0.009601013 -0.005024578 -0.013540023 -0.015680247 0.010125145 0.014943406 -0.021095235 -0.006033824 0.006130892 0.024221973 -0.006734062 0.017973704 -0.005139604 0.003496018 0.012287649 0.006446442 0.011301922 -0.004860113 -0.013929720 0.000210901 -0.000649348 0.008828935 -0.011032384 0.003727330 -0.012483551 0.007627197 -0.009284769 0.012262111 -0.001473155 0.004404568 -0.007493653 0.001292798 -0.002083534 0.004429070 0.006996466 0.000370957 -0.003600733 -0.001363894 0.001383754 0.001989114 -0.008632440 -0.003795946 -0.001585476 0.004061404 0.001534302 0.003841206 0.007147345 -0.005923850 -0.001537057 -0.003877510 -0.000973099 -0.001384965 0.002714404 -0.002944266 0.004061261 -0.000434369 -0.001031871 -0.003117096 0.000285807 0.001234373 -0.001044991 -0.002377640 0.002647683 -0.001346731 -0.001205712 -0.001100874 0.000958280 0.003156344 0.001276098 0.000937434 -0.002919350 0.002712029 0.003104286 -0.000671656 -0.004001461 -0.002814762 0.000975815 0.000431168 -0.003035005 0.001571852 -0.005659663 -0.000779345 0.001586065 0.000463691 0.004615079 0.002824841 0.002687415 0.001323339 -0.003593217 0.000985413 0.003316789 -0.003703902 -0.000871962 -0.001617331 -0.002083789 0.000752547 -0.001850471 0.004353854 -0.000119512 -0.001726479 -0.002042116 -0.004499529 0.122666138 0.024947323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1727.44647402820 -1727.44653147505 -0.000057446855 -1727.44677092303 -0.000239447977 -1727.44670962754 0.000061295487 -1727.44677277440 -0.000063146860 -1727.44677419259 -0.000001418190 -1727.44677549449 -0.000001301904 -1727.44677566919 -0.000000174697 -1727.44677569187 -0.000000022683 -1727.44677569357 -0.000000001695 -1727.44677569373 -0.000000000162 -1727.44677569394 -0.000000000213 -1727.44677569397 -0.000000000031 -1727.44677569 13 1.720324275845e+03 -9.960433573127e+03 3.561918720703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.542061 -18.821144 -18.819875 -18.818353 -18.818259 -18.817220 -18.813631 -18.811737 -18.810282 -18.809972 -18.772891 -14.216038 -14.211822 -14.208917 -9.996533 -9.994023 -9.991303 -9.989551 -9.982237 -9.974270 -9.922920 -9.922003 -9.916505 -9.911491 -9.907352 -9.902195 -6.510580 -4.727290 -4.726584 -4.726369 -1.124489 -1.120514 -1.117541 -1.010525 -0.971224 -0.967591 -0.964578 -0.962215 -0.955584 -0.906191 -0.797657 -0.792930 -0.788949 -0.682622 -0.656471 -0.653741 -0.652022 -0.650287 -0.648404 -0.644794 -0.640520 -0.636553 -0.566481 -0.522902 -0.518366 -0.513766 -0.503384 -0.500148 -0.488777 -0.486319 -0.480644 -0.473471 -0.466319 -0.462229 -0.458241 -0.455597 -0.454317 -0.440724 -0.428770 -0.424976 -0.423174 -0.420955 -0.411514 -0.397414 -0.382272 -0.381081 -0.379460 -0.375936 -0.373410 -0.371037 -0.367685 -0.365830 -0.362933 -0.359592 -0.357209 -0.346608 -0.339786 -0.334673 -0.332131 -0.329436 -0.324725 -0.314190 -0.289505 -0.286237 -0.285144 -0.280589 -0.279369 -0.272058 -0.268855 -0.263945 -0.260727 -0.259198 -0.256166 -0.253194 -0.248286 -0.245403 -0.139041 -0.133244 -0.130825 -0.084755 -0.013517 -0.002948 0.019026 0.022549 0.031751 0.035019 0.053565 0.062819 0.065108 0.068684 0.081444 0.082548 0.090388 0.094889 0.099822 0.104981 0.106098 0.111611 0.114763 0.121640 0.127191 0.131814 0.134385 0.139238 0.140571 0.141633 0.146608 0.150004 0.155720 0.158649 0.163047 0.164690 0.169363 0.171784 0.175882 0.182577 0.183310 0.187898 0.190518 0.193197 0.196034 0.201792 0.208027 0.212411 0.216781 0.218434 0.226005 0.231770 0.234667 0.237134 0.241445 0.244072 0.252430 0.258499 0.279024 0.289238 0.293544 0.298453 0.308098 0.311725 0.315860 0.329487 0.330355 0.336749 0.339712 0.344037 0.351167 0.352878 0.355751 0.362529 0.363578 0.367125 0.375063 0.379650 0.391912 0.409237 0.424757 0.455513 0.456967 0.466536 0.469260 0.476829 0.487993 0.504568 0.505054 0.521722 0.525090 0.532811 0.536028 0.539290 0.543674 0.548555 0.569119 0.581407 0.593607 0.597678 0.603574 0.609413 0.623173 0.627971 0.635710 0.647176 0.659420 0.670731 0.686620 0.692860 0.708268 0.718901 0.741990 0.743770 0.748570 0.759885 0.764298 0.773195 0.792751 0.804835 0.809062 0.819658 0.828345 0.838772 0.853520 0.866881 0.875201 0.879002 0.886994 0.898369 0.915472 0.932280 0.943002 0.963352 0.970433 0.978368 0.983938 1.002754 1.016642 1.022641 1.040567 1.047694 1.051956 1.070952 1.078285 1.084445 1.097032 1.117561 1.125347 1.127598 1.133668 1.135034 1.148692 1.157712 1.179096 1.187570 1.199938 1.205130 1.209298 1.224791 1.238506 1.243104 1.267338 1.275051 1.305719 1.334618 1.356378 1.386967 1.414886 1.450339 1.553722 1.573390 1.600634 1.623221 1.638939 1.654797 1.711823 1.728663 1.747818 1.832792 4.635552 4.698549 4.812538 6.268057 22.425007 22.451527 22.476704 22.560618 22.589352 22.603494 22.606330 22.610207 22.611970 22.624952 22.631846 22.637775 31.253028 31.259426 31.266470 41.430315 41.437551 41.447010 41.450155 41.461176 41.484507 41.528017 41.536980 41.540041 41.566161 166.630755 106.133426 29.117147 29.117223 29.116539 29.117307 29.116592 29.116513 29.116416 29.116527 29.116423 29.118386 22.048082 22.048027 22.047951 15.959167 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74228 1.22727 0.95483 1.02546 1.05079 0.21474 1.82917 1.82745 1.83094 0.16529 0.16611 0.16449 0.55249 0.52783 0.57872 0.28353 0.31031 0.13517 1.13244 0.85933 0.93519 0.98162 1.21989 1.10783 1.06713 0.45803 0.41837 0.34861 1.13244 0.85933 0.93708 0.97582 1.01222 1.14501 1.23943 0.29511 0.44051 0.49002 1.13242 0.85936 0.93766 0.95221 0.96626 1.30911 1.12922 0.25542 0.52553 0.43512 1.13274 0.85899 0.96940 1.01134 1.14727 1.20009 0.96084 0.46709 0.49154 0.34959 1.13273 0.85885 0.98702 0.93698 1.21328 0.94851 1.13372 0.39684 0.21334 0.39812 1.13273 0.85885 0.98699 0.93971 1.03341 0.92117 1.34013 0.36959 0.19853 0.44060 1.13276 0.85881 0.99153 0.93556 1.09312 1.08083 1.11217 0.34424 0.34759 0.30515 1.13276 0.85881 0.99209 0.93331 1.18023 1.03924 1.06750 0.37066 0.26781 0.35295 1.13277 0.85881 0.99291 0.93255 1.02166 1.08419 1.18047 0.35517 0.29210 0.33771 1.13274 0.85885 0.98801 0.93886 0.95404 0.96865 1.36980 0.27071 0.28411 0.44714 1.15979 0.83048 0.90969 0.61458 0.98913 0.92794 0.95681 0.22269 0.01864 0.25017 1.15978 0.83049 0.90977 0.61073 0.93477 0.93132 1.00872 0.29668 0.02725 0.16443 1.15978 0.83050 0.90928 0.60946 0.93753 0.93543 1.00279 0.15660 0.17553 0.15474 1.17453 0.81381 0.74851 0.48527 0.76567 0.90777 0.83549 0.01878 0.00297 -0.00810 1.17453 0.81382 0.74876 0.48302 0.90639 0.90395 0.69843 -0.01503 0.00525 0.02654 1.17454 0.81386 0.75168 0.46458 0.90078 0.88081 0.72598 0.00805 0.01378 0.01336 1.17440 0.81396 0.74089 0.69310 0.94262 0.93527 0.71160 0.17614 0.11312 0.03565 1.17441 0.81403 0.74233 0.67452 0.69150 0.95972 0.93574 0.02315 0.14189 0.16500 1.17444 0.81412 0.74676 0.63983 0.67980 0.90309 0.99484 0.04293 0.10006 0.24021 1.17422 0.81429 0.72412 0.71667 0.93087 0.94213 0.84649 0.20053 0.22269 0.11031 1.17420 0.81431 0.72371 0.71548 0.91143 0.88035 0.93626 0.16879 0.16223 0.21185 1.17422 0.81430 0.72405 0.71598 0.83938 0.94846 0.93169 0.10894 0.22792 0.19663 1.17420 0.81431 0.72458 0.70774 0.92930 0.86685 0.93197 0.20746 0.14695 0.19067 1.17419 0.81427 0.72203 0.72285 0.94071 0.89775 0.89425 0.20370 0.15982 0.16491 1.17421 0.81432 0.72384 0.71179 0.83512 0.94309 0.94443 0.10182 0.23183 0.19998 0.50699 0.23270 0.50678 0.18522 0.51018 0.25757 0.50546 0.18268 0.50625 0.24345 0.50985 0.22479 0.50722 0.24601 0.50724 0.24711 0.50558 0.26112 0.50764 0.24752 0.50573 0.26471 0.50676 0.24085 0.50661 0.23928 0.50744 0.24790 0.50634 0.27056 0.50713 0.24574 0.50723 0.28785 0.50585 0.22923 0.50810 0.26218 0.50496 0.26579 0.50798 0.21930 0.50619 0.23967 0.50779 0.25522 0.50623 0.27320 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 P O O O O O O O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.413115 -0.528452 -0.526961 -0.502320 -0.588904 -0.219375 -0.221700 -0.201768 -0.195371 -0.188327 -0.212894 0.120073 0.126046 0.128363 0.255293 0.254332 0.252573 -0.336748 -0.322295 -0.336089 -0.682327 -0.698606 -0.681562 -0.694018 -0.694475 -0.680437 0.260306 0.307996 0.232250 0.311862 0.250297 0.265361 0.246773 0.245652 0.233300 0.244839 0.229568 0.252389 0.254101 0.244662 0.223101 0.247135 0.204922 0.264924 0.229716 0.229247 0.272725 0.254137 0.236991 0.220577 0.00000 9.21887160e-01 -3.10249045e-01 -8.07717624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3432 -0.7886 -2.0530 3.2136 -148.1372 -154.8713 -181.3442 13.1989 -7.9830 15.1859 13.3137 6.5796 -19.8933 13.1989 -7.9830 15.1859 54.8417 9.6816 29.2875 -27.5352 -34.5400 -37.2547 -56.0855 23.1443 -19.6130 -63.3937 -6478.4930 -5062.9516 -1717.6223 -483.1954 -270.2529 -605.3094 38.9279 -15.4677 -123.0496 -1935.2540 -1549.4428 -1174.1886 15.3512 5.7733 -288.3260 0 -1727.4467757 3.487E-9 1.455E-5 9.8984298,4.891761,-14.7901908,9.813039,-5.9351646,11.2903716 C01 [X(C12H24N3O10P1)] 0.9218872 -0.310249 -0.8077176 @ 0.000063981 -0.000014611 -0.000031855 -0.000005933 -0.000002027 -0.000005196 -0.000004988 -0.000001416 0.000009791 -0.000019280 -0.000000708 -0.000030011 -0.000003312 0.000003084 0.000054209 -0.000013035 -0.000003355 -0.000009944 0.000003627 0.000026163 0.000013352 0.000017151 -0.000000285 0.000015276 -0.000019430 0.000025202 -0.000015530 0.000009718 -0.000004467 0.000029050 -0.000002548 0.000020255 -0.000011428 0.000035895 -0.000027429 -0.000000189 -0.000014359 -0.000017871 -0.000016408 -0.000016161 0.000003961 -0.000024121 -0.000001265 0.000002500 0.000010404 -0.000011457 -0.000017609 -0.000002429 -0.000014238 -0.000056455 0.000000805 -0.000006187 0.000006914 0.000019183 -0.000003996 0.000000721 -0.000002691 -0.000012716 0.000051229 0.000026477 -0.000000649 0.000009684 -0.000023192 0.000002781 0.000006880 -0.000015549 0.000017758 -0.000005429 0.000016552 -0.000004923 0.000008749 0.000009925 -0.000003445 -0.000012950 -0.000007580 -0.000005651 -0.000017154 -0.000025766 0.000002741 0.000001096 -0.000009398 -0.000003993 0.000001791 -0.000004263 0.000004635 -0.000005949 0.000009562 -0.000003610 0.000002543 0.000001093 0.000008218 -0.000009738 -0.000006666 0.000004484 -0.000011725 -0.000001288 0.000001136 0.000008875 -0.000003862 -0.000001742 0.000000544 -0.000005091 -0.000001612 0.000005539 -0.000009741 -0.000001277 -0.000001941 -0.000012409 -0.000005175 0.000004827 -0.000006426 -0.000003049 -0.000004180 -0.000005633 0.000001304 -0.000003836 0.000005245 -0.000002993 0.000002055 0.000004806 0.000000314 -0.000002972 0.000010351 0.000002405 0.000000238 0.000015052 -0.000000116 -0.000006542 0.000015192 -0.000002079 -0.000000850 0.000009302 0.000001231 0.000001700 -0.000009073 0.000007034 -0.000000324 -0.000000460 -0.000001622 0.000004047 0.000001167 0.000007496 0.000016499 -0.000000630 0.000005259 0.000002466 0.000013855 -0.000006326 0.000012263 0.000006179 377.11626099999984 AuxInfo=1/0/N:21,22,23,24,25,26,18,19,20,15,16,17,12,13,14,6,9,7,10,8,11,5,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18,19,20,21)(23,24,25)/CRV:16.1,17.1,18.1,19.1,20.1,21.1,22.1,26.4/rA:50P4OOOO1O1O1O1O1O1O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;;;s6s9;s7s10;s8s11;s12;s13;s14;s2s15;s3s16;s4s17;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000254156 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C12H24N3O10P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.11626099999984 0 1 AuxInfo=1/0/N:21,22,23,24,25,26,18,19,20,15,16,17,12,13,14,6,9,7,10,8,11,5,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18,19,20,21)(23,24,25)/CRV:16.1,17.1,18.1,19.1,20.1,21.1,22.1,26.4/rA:50P4OOOO1O1O1O1O1O1O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;;;s6s9;s7s10;s8s11;s12;s13;s14;s2s15;s3s16;s4s17;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17865.inp" -scrdir="/scratch/" chk=000254156-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 000254156 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 31 16 16 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000072 0.092852 0.024389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.347755e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2950.7438233203 316 732 316 106 106 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.11626099999984 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4.288014 3.854314 5.401685 3.269632 5.201156 6.216062 6.301455 2.271848 6.391714 7.640409 0.000000 4.497030 2.918235 4.774353 5.460146 5.397531 1.286768 4.277449 7.488199 1.281624 6.496604 5.617137 0.000000 4.427146 4.696633 2.863127 4.833327 5.677476 4.318361 1.286880 7.397458 6.507650 1.280073 6.989243 5.299575 0.000000 4.204385 4.292281 5.310159 2.841227 4.973670 6.938706 6.632288 1.284051 7.372390 7.640798 1.285214 6.508189 7.108061 0.000000 4.067562 2.430361 4.594943 4.568297 5.173227 2.466856 4.261799 6.074037 2.445862 6.424311 4.140449 1.577137 5.348973 5.124414 0.000000 4.057474 4.571910 2.422161 4.908640 4.952361 4.283802 2.455555 7.959151 6.524872 2.455097 7.481381 5.396165 1.578192 7.521586 5.713980 0.000000 3.632862 4.104817 4.998167 2.514073 3.931587 7.057260 6.996447 2.440885 7.554341 7.913870 2.464577 6.721501 7.299569 1.574239 5.565767 7.384897 0.000000 2.779094 1.494310 3.225984 3.143620 4.127911 2.752832 3.392341 5.091733 3.677165 5.322453 3.537948 2.524016 4.298065 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7.106795 10.549147 11.030196 10.690220 9.599511 9.217281 7.870099 3.780563 3.840707 4.374141 0.000000 5.764883 6.125507 7.170809 4.677540 5.782139 9.047677 9.131010 3.174890 9.220876 10.008241 3.650504 8.548586 9.457141 2.804204 7.314371 9.564181 2.190545 6.558015 8.485403 3.490251 8.129032 6.669830 10.929239 9.740718 2.776196 1.103284 5.798734 7.353824 8.782970 8.584154 3.806292 3.730364 8.763928 8.863309 7.563276 7.514252 5.885889 6.377768 10.996623 11.731563 11.228775 10.606438 10.061318 8.881887 2.543296 3.142746 3.786241 1.790999 0.000000 5.095508 5.899800 6.442930 4.173815 4.787171 8.918019 8.856168 3.864785 9.394584 9.497434 4.494666 8.634674 8.963328 3.482717 7.605954 8.833822 2.172909 6.628542 7.771967 2.757972 8.615913 7.148209 10.224510 8.799813 2.832883 1.104295 6.048502 7.296387 7.908808 8.065031 2.589615 3.037719 9.126300 9.437216 8.219831 8.097794 6.573179 6.672674 10.440302 11.025036 10.399983 9.692129 8.982760 7.912397 3.162741 2.649199 3.853013 1.797315 1.785232 0.000000 C12H24N3O10P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.11626099999984 AuxInfo=1/0/N:21,22,23,24,25,26,18,19,20,15,16,17,12,13,14,6,9,7,10,8,11,5,2,3,4,1/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18,19,20,21)(23,24,25)/CRV:16.1,17.1,18.1,19.1,20.1,21.1,22.1,26.4/rA:50P4OOOO1O1O1O1O1O1O1NNNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;;;;s6s9;s7s10;s8s11;s12;s13;s14;s2s15;s3s16;s4s17;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2234480 0.1386376 0.1071163 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= 21736 NPrTT= 109428 LenC2= 18327 LenP2D= 54673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.28D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 303 303 303 303 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1726.29437473753 -1726.54583451270 -0.251459775170 -1715.86095780734 10.684876705357 -1726.65713572246 -10.796177915121 -1726.30362773479 0.353507987667 -1727.36529905458 -1.061671319781 -1727.36318532181 0.002113732762 -1727.43049177521 -0.067306453395 -1727.44415194558 -0.013660170371 -1727.44532446553 -0.001172519955 -1727.44578499693 -0.000460531400 -1727.44599060085 -0.000205603912 -1727.44608640653 -0.000095805685 -1727.44614490902 -0.000058502486 -1727.44620196026 -0.000057051242 -1727.44624086872 -0.000038908458 -1727.44624841338 -0.000007544659 -1727.44670763944 -0.000459226068 -1727.44671003064 -0.000002391196 -1727.44670836504 0.000001665599 -1727.44671038309 -0.000002018046 -1727.44671069148 -0.000000308388 -1727.44671074105 -0.000000049577 -1727.44671074202 -0.000000000970 -1727.44671074276 -0.000000000740 -1727.44671074290 -0.000000000133 -1727.44671074293 -0.000000000032 -1727.44671074 27 1.720324579204e+03 -9.960433698420e+03 3.561918585153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 939524096 MDV= 939318375 LenX= 939318375 LenY= 939218078 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523276 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= 730000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 4.84D+02 9.37D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 9.03D+02 8.47D+00. 150 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 9.82D-01 8.31D-02. 150 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 3.57D-04 1.46D-03. 103 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 3.67D-08 1.28D-05. 9 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 3.28D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 1.52D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 715 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.051 3.354 229.075 2.007 -1.799 186.796 346.221 30.046 503.851 -1.128 -52.946 376.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9166.500S 2018-02-14T16:54:05.000+01:00 -76.54206 -18.82115 -18.81989 -18.81835 -18.81826 -18.81722 -18.81363 -18.81174 -18.81027 -18.80997 -18.77289 -14.21604 -14.21182 -14.20891 -9.99654 -9.99403 -9.99130 -9.98955 -9.98223 -9.97427 -9.92293 -9.92200 -9.91650 -9.91150 -9.90735 -9.90218 -6.51059 -4.72730 -4.72659 -4.72637 -1.12449 -1.12051 -1.11754 -1.01053 -0.97123 -0.96759 -0.96458 -0.96222 -0.95559 -0.90619 -0.79766 -0.79293 -0.78894 -0.68263 -0.65648 -0.65374 -0.65203 -0.65029 -0.64840 -0.64480 -0.64052 -0.63655 -0.56648 -0.52290 -0.51836 -0.51376 -0.50338 -0.50015 -0.48877 -0.48633 -0.48064 -0.47347 -0.46632 -0.46223 -0.45825 -0.45559 -0.45431 -0.44072 -0.42877 -0.42498 -0.42317 -0.42096 -0.41151 -0.39742 -0.38228 -0.38109 -0.37946 -0.37594 -0.37341 -0.37104 -0.36769 -0.36583 -0.36294 -0.35959 -0.35721 -0.34661 -0.33979 -0.33467 -0.33213 -0.32943 -0.32473 -0.31419 -0.28951 -0.28624 -0.28515 -0.28059 -0.27936 -0.27206 -0.26886 -0.26395 -0.26073 -0.25920 -0.25616 -0.25320 -0.24829 -0.24540 -0.13905 -0.13324 -0.13082 -0.08475 -0.01351 -0.00294 0.01903 0.02255 0.03176 0.03502 0.05356 0.06281 0.06511 0.06870 0.08144 0.08255 0.09040 0.09489 0.09982 0.10498 0.10609 0.11161 0.11476 0.12165 0.12719 0.13181 0.13440 0.13923 0.14057 0.14163 0.14662 0.15002 0.15573 0.15865 0.16305 0.16470 0.16937 0.17178 0.17589 0.18258 0.18330 0.18790 0.19052 0.19320 0.19603 0.20179 0.20802 0.21242 0.21679 0.21844 0.22601 0.23177 0.23467 0.23714 0.24145 0.24408 0.25243 0.25849 0.27902 0.28925 0.29356 0.29847 0.30811 0.31170 0.31585 0.32948 0.33034 0.33675 0.33972 0.34404 0.35117 0.35288 0.35575 0.36252 0.36357 0.36712 0.37501 0.37964 0.39190 0.40923 0.42476 0.45552 0.45694 0.46657 0.46924 0.47684 0.48802 0.50456 0.50507 0.52173 0.52510 0.53282 0.53604 0.53930 0.54372 0.54857 0.56914 0.58142 0.59361 0.59768 0.60357 0.60943 0.62318 0.62800 0.63573 0.64718 0.65943 0.67075 0.68665 0.69286 0.70828 0.71893 0.74201 0.74375 0.74858 0.75988 0.76431 0.77321 0.79274 0.80485 0.80906 0.81964 0.82834 0.83878 0.85351 0.86688 0.87520 0.87900 0.88697 0.89837 0.91547 0.93229 0.94300 0.96338 0.97044 0.97837 0.98395 1.00276 1.01665 1.02264 1.04057 1.04770 1.05195 1.07094 1.07828 1.08445 1.09704 1.11756 1.12534 1.12759 1.13367 1.13503 1.14869 1.15770 1.17910 1.18756 1.19994 1.20512 1.20930 1.22479 1.23851 1.24311 1.26732 1.27505 1.30573 1.33461 1.35638 1.38695 1.41490 1.45034 1.55368 1.57337 1.60062 1.62319 1.63892 1.65477 1.71184 1.72867 1.74783 1.83282 4.63554 4.69854 4.81252 6.26805 22.42500 22.45153 22.47671 22.56061 22.58936 22.60349 22.60633 22.61021 22.61197 22.62495 22.63184 22.63778 31.25302 31.25942 31.26647 41.43031 41.43755 41.44701 41.45016 41.46118 41.48451 41.52802 41.53698 41.54005 41.56616 166.63075 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 P O O O O O O O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.413433 -0.528559 -0.526973 -0.502452 -0.588938 -0.219359 -0.221670 -0.201701 -0.195371 -0.188305 -0.212896 0.120029 0.126053 0.128238 0.255301 0.254138 0.252671 -0.336727 -0.322278 -0.335917 -0.682414 -0.698353 -0.681525 -0.693930 -0.694492 -0.680427 0.260278 0.308005 0.232273 0.311832 0.250209 0.265353 0.246800 0.245662 0.233294 0.244764 0.229490 0.252344 0.254115 0.244678 0.223097 0.247131 0.204913 0.264901 0.229742 0.229230 0.272603 0.254117 0.237009 0.220584 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 P O O O O O O O O O O N N N C C C C C C C C C C C C 1.413433 -0.528559 -0.526973 -0.502452 -0.588938 -0.219359 -0.221670 -0.201701 -0.195371 -0.188305 -0.212896 0.120029 0.126053 0.128238 0.255301 0.254138 0.252671 0.231556 0.221826 0.179646 0.043342 0.028245 0.040365 0.023015 0.037083 0.031284 0.00000 6.23094582e-01 -7.76342760e-01 -7.79900618e-01 2.31050557e+02 3.35430959e+00 2.29074659e+02 2.00682381e+00 -1.79906774e+00 1.86796224e+02 -8.3915 -5.1044 0.0003 0.0010 0.0011 3.4434 12.1429 14.6236 26.4579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9145 14.4913 26.4560 28.4524 31.3698 41.4711 42.5328 56.6653 58.8399 62.3126 82.3160 91.7486 106.6066 114.1230 142.9604 152.8019 162.6880 164.6442 171.9502 182.0158 202.4630 205.3836 219.5242 227.5991 231.7808 239.2975 252.4786 262.8636 268.4277 285.4946 292.8706 299.5251 304.4376 329.0162 345.9476 354.0605 359.6842 363.8188 372.6706 382.2959 399.4072 432.9228 440.2632 465.8753 502.1478 510.7707 512.3003 520.9302 533.0233 546.0627 634.2617 670.2717 674.4198 686.6758 727.5968 744.1743 760.5925 763.3544 764.7259 815.5502 826.0060 829.2266 908.8833 915.7521 918.5643 939.6545 940.6033 944.1481 947.9461 950.0235 979.8653 987.7979 993.6813 999.7981 1021.7119 1022.6307 1024.6296 1065.6266 1146.7754 1148.0085 1150.2629 1179.3702 1189.4834 1203.4194 1217.2090 1224.8866 1226.4396 1232.9309 1246.4714 1252.5861 1288.2912 1289.2542 1292.5118 1365.8253 1368.4411 1374.3065 1379.5115 1381.6535 1382.6073 1401.6754 1402.9812 1406.1575 1410.1443 1413.5510 1413.7220 1439.0844 1451.3715 1454.6067 1455.3893 1462.0118 1466.9082 1467.5082 1469.5207 1472.4928 1474.9456 1477.7438 1478.5053 1488.1096 1490.9149 1495.6354 2996.5871 2997.5270 3001.4604 3003.8413 3006.7834 3009.0454 3009.4521 3014.2234 3016.9775 3080.9974 3088.4486 3097.4251 3099.2845 3101.1534 3103.5764 3106.1251 3107.0472 3107.0972 3108.5880 3109.4244 3116.5471 3118.2248 3128.0260 3130.1055 9.0175 8.3808 5.7484 6.4467 5.5375 5.1999 5.5529 8.5076 11.3775 7.1034 5.7805 5.0070 5.9847 5.9218 4.8870 3.7102 1.8692 1.1953 1.6863 1.3696 2.1413 1.6917 1.5108 1.2817 1.6667 1.4212 2.8356 5.1562 3.9363 3.8852 3.1716 3.4030 3.6942 3.4322 3.4188 3.8149 3.0075 2.8231 2.8795 4.9029 4.2781 5.3083 6.5840 5.1187 4.1634 3.6615 3.6485 3.8697 3.7113 3.8065 9.3983 7.5051 7.1879 6.5870 9.6432 9.7418 11.3037 12.0665 12.2759 3.1302 3.0390 3.1036 1.9997 2.2905 1.8209 2.8390 1.4417 1.5075 1.5914 3.8306 1.9765 1.6716 1.6828 2.5057 1.4301 1.4053 1.4533 15.7408 1.7607 1.7132 1.9594 2.7329 2.6798 2.6161 5.2602 9.7580 10.5846 2.5563 1.5938 1.5334 2.3131 2.3315 1.5929 1.2301 1.3507 1.2806 1.4375 1.2696 1.2426 2.2942 2.1431 1.5177 1.8047 2.7249 1.6164 1.0900 1.0630 1.0543 1.0605 1.0616 1.0584 1.0632 1.0669 1.0586 1.0636 1.0836 1.0637 1.0561 1.0565 1.0534 1.0354 1.0351 1.0357 1.0545 1.0373 1.0376 1.0395 1.0556 1.0599 1.1085 1.1089 1.1003 1.1000 1.1009 1.1006 1.1012 1.1009 1.0987 1.1045 1.0996 1.1003 1.1002 1.1011 1.1012 0.0008 0.0010 0.0024 0.0031 0.0032 0.0053 0.0059 0.0161 0.0232 0.0163 0.0231 0.0248 0.0401 0.0454 0.0588 0.0510 0.0291 0.0191 0.0294 0.0267 0.0517 0.0420 0.0429 0.0391 0.0528 0.0479 0.1065 0.2099 0.1671 0.1866 0.1603 0.1799 0.2017 0.2189 0.2411 0.2818 0.2292 0.2202 0.2356 0.4222 0.4021 0.5862 0.7519 0.6546 0.6185 0.5628 0.5642 0.6187 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