Gaussian 09 GINC-KIMIK2029 CBGUSER 000131171 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.20979999999975 0 1 AuxInfo=1/0/N:15,12,11,10,25,27,18,26,23,19,24,9,14,22,17,13,21,20,16,8,7,6,5,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:43OOOO1O1OOCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s1;s8;s9;s10s11;s9;s2s13;s8;s3s13;s16;s14;s17s18;s4s17;s5s19;s20;s21s22;s6s22;s23;s7s25;s24s26;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s18;s3;s25;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32441.inp" -scrdir="/scratch/" chk=000131171.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131171 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 19 20 21 22 22 23 24 25 25 26 27 8 9 8 14 16 39 20 21 24 42 26 43 10 15 11 13 28 12 29 30 12 31 32 33 34 14 16 18 35 36 37 17 19 20 19 38 21 22 23 23 24 25 27 26 40 27 41 1.4337 1.4294 1.4428 1.371 1.3654 0.9691 1.2248 1.2247 1.3635 0.9687 1.3613 0.9727 1.5401 1.5295 1.5325 1.502 1.0949 1.5281 1.0962 1.0978 1.5293 1.0977 1.0957 1.0964 1.096 1.3984 1.399 1.3954 1.0952 1.0952 1.0964 1.4007 1.3965 1.4773 1.3998 1.0872 1.4775 1.477 1.4769 1.3964 1.4001 1.4 1.395 1.3952 1.0872 1.3935 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 16 24 26 1 1 1 2 2 10 1 1 1 11 11 13 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 9 9 14 2 2 13 8 8 8 35 35 36 3 3 13 16 16 19 14 14 19 17 17 18 4 4 17 5 5 19 20 20 23 21 21 22 6 6 22 23 23 26 7 7 25 24 24 26 1 2 3 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 9 14 39 42 43 2 10 15 10 15 15 11 13 28 13 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 14 16 16 13 18 18 35 36 37 36 37 37 13 17 17 19 20 20 19 38 38 18 21 21 17 22 22 19 23 23 23 24 24 22 25 25 22 27 27 26 40 40 25 27 27 26 41 41 110.7507 115.5329 111.3079 110.8233 108.9446 114.5965 109.8099 106.4775 110.4635 105.7837 109.4706 110.0362 107.5157 104.9671 113.0827 109.9764 110.919 112.1249 110.8053 109.2909 109.1122 107.5164 107.8457 112.1579 108.2723 111.5874 107.7322 109.6492 107.2342 111.1055 109.6553 109.9357 109.8085 109.9327 106.2871 118.9509 121.4573 119.5778 122.5411 116.9624 120.4931 111.4234 111.5104 110.2825 109.2124 107.1528 107.0699 118.1139 121.7837 120.1015 120.0113 119.5256 120.4631 119.8079 119.2224 120.9694 120.0061 120.4623 119.5313 120.4965 120.4385 119.065 120.4973 120.4421 119.0605 120.4741 119.6137 119.9122 120.4749 119.6119 119.9132 123.0406 116.9748 119.9846 119.9917 120.9951 119.0132 119.9575 119.9499 120.0926 120.1056 119.6846 120.2097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 14 14 14 8 8 39 39 42 42 43 43 1 1 1 2 2 2 15 15 15 1 1 1 2 2 2 10 10 10 1 1 1 13 13 13 28 28 28 1 1 11 11 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 9 9 16 16 9 9 14 14 2 2 13 13 3 3 13 13 16 16 20 20 16 16 19 19 14 14 38 38 17 17 18 18 4 4 17 17 5 5 19 19 20 20 24 24 20 20 23 23 21 21 22 22 6 6 22 22 23 23 40 40 7 7 25 25 1 1 1 1 1 1 2 2 2 2 2 3 3 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 8 8 8 9 9 9 8 8 8 14 14 16 16 24 24 26 26 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 27 2 10 15 11 13 28 1 10 15 13 18 13 17 22 27 25 27 12 29 30 12 29 30 12 29 30 35 36 37 35 36 37 35 36 37 12 31 32 12 31 32 12 31 32 14 16 14 16 14 16 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 2 18 2 18 3 17 3 17 19 38 19 38 19 20 19 20 18 21 18 21 4 22 4 22 17 21 17 21 5 23 5 23 23 24 23 24 22 25 22 25 21 25 21 25 6 27 6 27 26 40 26 40 26 41 26 41 7 27 7 27 24 41 24 41 -60.2379 64.7623 -176.8126 -65.0347 58.5178 176.6772 27.346 -97.3097 144.3184 2.063 -178.6041 22.9009 -156.7453 0.3104 -179.7118 -179.9942 -0.0052 -54.8515 -177.0315 64.2616 72.4943 -49.6857 -168.3926 -171.4104 66.4096 -52.2973 -179.4395 -57.1228 61.6948 58.2392 -179.4441 -60.6265 -60.7916 61.5251 -179.6574 55.1911 -63.5451 178.6676 -65.0511 176.2126 58.4253 170.346 51.6098 -66.1775 -30.3474 151.0235 91.3235 -87.3056 -144.588 36.783 45.8401 -75.7325 167.759 168.9794 47.4068 -69.1018 -74.311 164.1164 47.6078 -45.9649 75.5181 -167.8855 73.0893 -165.4276 -48.8313 -170.5219 -49.0389 67.5575 0.1535 -179.1564 178.8089 -0.5011 -0.474 179.1784 -179.0946 0.5578 -179.203 0.6169 0.1444 179.9642 179.379 -0.5275 -0.2604 179.8332 -0.0989 -179.9511 179.8067 -0.0455 -0.1591 179.9185 179.9349 0.0124 0.1571 -179.9893 -179.6595 0.1941 179.9815 0.033 0.1286 -179.82 -179.8872 0.0794 0.0352 -179.9981 -179.9339 0.0844 0.0147 -179.9671 -0.0478 179.9339 179.9856 -0.0327 0.0289 -179.9483 179.9958 0.0186 -179.9905 -0.0039 0.0277 -179.9858 -179.9778 0.021 0.0007 179.9996 179.9806 -0.0084 -0.0063 -179.9952 -179.9947 0.0064 -0.0058 179.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 18915 NPrTT= 98518 LenC2= 15481 LenP2D= 48896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.23D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00432 0.00563 0.00728 0.01071 0.01287 0.01444 0.01536 0.01644 0.01722 0.01772 0.01817 0.01903 0.01923 0.02065 0.02111 0.02119 0.02121 0.02125 0.02132 0.02140 0.02159 0.02165 0.02170 0.02204 0.02216 0.02276 0.03871 0.03929 0.04167 0.04593 0.04772 0.04955 0.05035 0.05305 0.05604 0.05693 0.05751 0.07259 0.07852 0.08027 0.08166 0.08226 0.08308 0.09250 0.09478 0.10517 0.10727 0.11881 0.14484 0.15445 0.16000 0.16000 0.16017 0.16030 0.16062 0.16277 0.16412 0.16841 0.17891 0.19011 0.21762 0.22290 0.23625 0.23664 0.23779 0.24282 0.24997 0.25000 0.25001 0.25015 0.25028 0.25222 0.26365 0.27052 0.27638 0.28808 0.28893 0.29339 0.29788 0.31502 0.32040 0.32707 0.33939 0.33967 0.34085 0.34110 0.34136 0.34169 0.34210 0.34220 0.34246 0.34308 0.34463 0.34774 0.35104 0.35144 0.35173 0.35937 0.37604 0.38102 0.39769 0.41586 0.41982 0.42509 0.43342 0.44419 0.45212 0.45834 0.45909 0.46066 0.46556 0.48416 0.49085 0.51109 0.51652 0.52751 0.53099 0.54703 0.66936 0.84052 0.91828 0.93806 RFO step: Lambda=-6.27538558D-07. 1 2 0.00093832 0.00000073 0.00000056 0.00000023 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 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 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 2.75098 2.81782 2.87094 2.63126 2.63601 1.87324 2.46173 2.40212 2.58625 1.99045 2.64013 1.87078 2.92049 2.87365 2.92680 2.87267 2.09309 2.92370 2.08685 2.09249 2.92214 2.09155 2.09235 2.08936 2.08757 2.67895 2.68530 2.66572 2.08313 2.08375 2.08159 2.70518 2.71753 2.78883 2.65277 2.06517 2.84201 2.77650 2.81837 2.70041 2.72419 2.65350 2.67820 2.68072 2.06459 2.66237 2.07061 1.94426 2.05755 1.94218 1.84362 1.94492 1.91061 1.94971 1.87095 1.89204 1.83636 1.99976 1.91537 1.88448 1.78821 1.98190 1.93426 1.94880 1.97084 1.89324 1.86539 1.93419 1.91776 1.87896 1.91876 1.88777 1.92420 1.92405 1.92592 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0.00012 -0.00009 -0.00056 -0.00064 0.00022 0.00014 0.00001 0.00011 0.00008 0.00019 0.00117 -0.00052 0.00109 -0.00060 -0.00017 -0.00027 0.00003 -0.00007 0.00051 0.00010 0.00061 0.00020 -0.00087 -0.00101 0.00076 0.00061 -0.00037 -0.00050 0.00004 -0.00008 -0.00048 -0.00035 -0.00033 -0.00020 0.00046 0.00037 0.00032 0.00023 0.00019 0.00015 0.00006 0.00002 -0.00021 -0.00014 -0.00012 -0.00005 -0.00003 0.00005 0.00001 0.00009 0.00007 -0.00001 -0.00003 -0.00010 2.75189 2.81773 2.87052 2.63134 2.63638 1.87321 2.46169 2.40219 2.58650 1.98920 2.64029 1.87075 2.92021 2.87358 2.92679 2.87261 2.09306 2.92352 2.08684 2.09244 2.92198 2.09155 2.09218 2.08939 2.08748 2.67894 2.68512 2.66554 2.08313 2.08373 2.08156 2.70509 2.71740 2.78867 2.65280 2.06514 2.84182 2.77648 2.81817 2.70043 2.72389 2.65344 2.67810 2.68059 2.06456 2.66225 2.07055 1.94384 2.05746 1.94202 1.84425 1.94470 1.91063 1.94951 1.87051 1.89259 1.83641 1.99979 1.91536 1.88461 1.78812 1.98200 1.93413 1.94879 1.97106 1.89326 1.86533 1.93420 1.91767 1.87884 1.91868 1.88751 1.92433 1.92392 1.92616 1.88256 1.93182 1.91934 1.91097 1.91716 1.91967 1.86369 2.06481 2.14109 2.07722 2.14017 2.03483 2.10818 1.91838 1.92127 1.91504 1.90599 1.90084 1.90207 2.09299 2.06817 2.12197 2.04550 2.15051 2.08718 2.09061 2.10726 2.08529 2.12258 2.12427 2.03633 2.13544 2.07189 2.07586 2.10842 2.12231 2.05245 2.13789 2.07984 2.06545 2.08869 2.07601 2.11849 2.11725 2.06759 2.09835 2.08002 2.09671 2.10645 2.02762 2.13978 2.11579 2.08827 2.06174 2.13317 -1.07757 1.01882 -3.06062 -1.10086 1.06788 3.12685 0.50457 -1.62629 2.50961 0.03874 -3.09870 -0.03963 3.11295 0.00107 -3.14055 3.14040 -0.00164 -0.89560 -3.04674 1.21515 1.21133 -0.93980 -2.96110 -3.02669 1.10535 -0.91594 3.05806 -1.12499 0.96819 1.02539 3.12552 -1.06448 -1.05161 1.04852 -3.14148 1.03910 -1.06221 -3.11666 -1.07187 3.11001 1.05556 3.00135 0.90004 -1.15441 -0.49717 2.63220 1.63098 -1.52284 -2.44997 0.67940 0.84510 -1.27640 2.96420 2.97337 0.85187 -1.19071 -1.23563 2.92605 0.88347 -0.91378 1.20901 -3.02774 1.16536 -2.99503 -0.94860 -3.04011 -0.91732 1.12911 -0.03323 3.10404 3.12013 -0.02578 0.03382 -3.11910 -3.12007 0.01018 -3.12075 0.01290 0.02491 -3.12462 3.13626 -0.00713 0.00585 -3.13754 -0.00695 3.13582 3.13638 -0.00404 0.01091 -3.13254 -3.13253 0.00721 -0.00818 3.13229 3.14125 -0.00146 3.13927 -0.00245 -0.00120 3.14026 3.13588 -0.00476 -0.00393 3.13862 -3.13596 0.00406 0.00576 -3.13740 -0.00266 3.14054 3.13799 -0.00199 0.00148 -3.14008 -3.13920 0.00242 -3.13978 0.00197 0.00022 -3.14122 3.14053 -0.00068 -0.00109 3.14088 -3.14083 0.00120 0.00060 -3.14055 3.14131 -0.00068 -0.00075 3.14045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000036 0.005496 0.000938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.478670e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 19 20 21 22 22 23 24 25 25 26 27 8 9 8 14 16 39 20 21 24 42 26 43 10 15 11 13 28 12 29 30 12 31 32 33 34 14 16 18 35 36 37 17 19 20 19 38 21 22 23 23 24 25 27 26 40 27 41 1.4558 1.4911 1.5192 1.3924 1.3949 0.9913 1.3027 1.2711 1.3686 1.0533 1.3971 0.99 1.5455 1.5207 1.5488 1.5202 1.1076 1.5472 1.1043 1.1073 1.5463 1.1068 1.1072 1.1056 1.1047 1.4176 1.421 1.4106 1.1023 1.1027 1.1015 1.4315 1.4381 1.4758 1.4038 1.0928 1.5039 1.4693 1.4914 1.429 1.4416 1.4042 1.4172 1.4186 1.0925 1.4089 1.0957 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 8 16 24 26 1 1 1 2 2 10 1 1 1 11 11 13 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 9 9 14 2 2 13 8 8 8 35 35 36 3 3 13 16 16 19 14 14 19 17 17 18 4 4 17 5 5 19 20 20 23 21 21 22 6 6 22 23 23 26 7 7 25 24 24 26 1 2 3 6 7 8 8 8 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118.7111 118.9365 120.8122 121.6044 117.5834 122.4923 119.1557 118.352 119.683 118.9408 121.3761 121.2966 118.4873 120.2161 119.176 120.1374 120.6866 116.1663 122.6043 121.2294 119.6502 118.1421 122.2076 -DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 9 9 8 8 8 14 14 14 8 8 39 39 42 42 43 43 1 1 1 2 2 2 15 15 15 1 1 1 2 2 2 10 10 10 1 1 1 13 13 13 28 28 28 1 1 11 11 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 9 9 16 16 9 9 14 14 2 2 13 13 3 3 13 13 16 16 20 20 16 16 19 19 14 14 38 38 17 17 18 18 4 4 17 17 5 5 19 19 20 20 24 24 20 20 23 23 21 21 22 22 6 6 22 22 23 23 40 40 7 7 25 1 1 1 1 1 1 2 2 2 2 2 3 3 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 8 8 8 9 9 9 8 8 8 14 14 16 16 24 24 26 26 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 2 10 15 11 13 28 1 10 15 13 18 13 17 22 27 25 27 12 29 30 12 29 30 12 29 30 35 36 37 35 36 37 35 36 37 12 31 32 12 31 32 12 31 32 14 16 14 16 14 16 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 2 18 2 18 3 17 3 17 19 38 19 38 19 20 19 20 18 21 18 21 4 22 4 22 17 21 17 21 5 23 5 23 23 24 23 24 22 25 22 25 21 25 21 25 6 27 6 27 26 40 26 40 26 41 26 41 7 27 7 27 24 41 24 -61.7145 58.3662 -175.3442 -63.0526 61.1957 179.1659 28.8507 -93.2317 143.7581 2.2751 -177.482 -2.0713 178.5141 0.0287 -179.9781 179.9285 -0.092 -51.3064 -174.5477 69.6315 69.3967 -53.8445 -169.6653 -173.4506 63.3081 -52.5127 175.1578 -64.5107 55.4216 58.6852 179.0167 -61.0509 -60.2759 60.0555 -180.0121 59.506 -60.9105 -178.6209 -61.4306 178.1529 60.4425 171.9452 51.5287 -66.1816 -28.4847 150.7959 93.441 -87.2784 -140.3741 38.9065 48.4133 -73.1484 169.8148 170.3436 48.7819 -68.2549 -70.803 167.6352 50.5984 -52.3504 69.2799 -173.4572 66.8013 -171.5684 -54.3055 -174.165 -52.5347 64.7283 -1.9229 177.8243 178.7697 -1.4831 1.9275 -178.6762 -178.7969 0.5994 -178.8179 0.7391 1.4202 -179.0228 179.7269 -0.3716 0.3224 -179.7761 -0.3983 179.6629 179.6964 -0.2424 0.5578 -179.4515 -179.5429 0.4477 -0.459 179.4828 179.9785 -0.0797 179.8379 -0.1459 -0.1037 179.9125 179.7223 -0.2147 -0.2687 179.7943 -179.6557 0.2614 0.328 -179.755 -0.1251 179.9599 179.8123 -0.1027 0.0584 -179.9347 -179.8812 0.1258 -179.9069 0.1044 0.0087 -179.98 179.9511 -0.0314 -0.0557 179.9618 -179.9547 0.0655 0.034 -179.9458 179.9799 -0.0383 -0.0416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.20979999999975 AuxInfo=1/0/N:15,12,11,10,25,27,18,26,23,19,24,9,14,22,17,13,21,20,16,8,7,6,5,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:43OOOO1O1OOCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s1;s8;s9;s10s11;s9;s2s13;s8;s3s13;s16;s14;s17s18;s4s17;s5s19;s20;s21s22;s6s22;s23;s7s25;s24s26;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s18;s3;s25;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420520 0.000000 4.123485 4.798919 0.000000 6.356413 6.354250 2.530952 0.000000 6.836623 4.998452 5.995187 5.344014 0.000000 8.826239 8.511655 5.089467 2.561635 6.003130 0.000000 11.040122 9.716736 8.480666 6.334707 5.041609 4.736798 0.000000 1.433659 1.442789 4.944388 6.938773 6.389863 9.294100 10.967037 0.000000 1.429378 2.867315 2.827316 5.171392 6.476175 7.695050 10.278541 2.355971 0.000000 2.433909 2.450979 5.433683 7.492572 7.120233 9.859444 11.625972 1.540113 2.880314 0.000000 2.427478 3.545270 3.450705 5.763735 7.202132 8.253500 10.931107 2.881696 1.532491 2.521247 0.000000 2.896999 3.089435 4.576569 6.604132 6.983548 8.961520 11.075840 2.545549 2.540660 1.528110 1.529255 0.000000 2.364637 2.428503 2.371013 4.191883 5.007253 6.589196 8.820602 2.748183 1.502020 3.476684 2.531699 3.089377 0.000000 2.698904 1.370975 3.650437 4.998235 4.187747 7.143508 8.591769 2.380417 2.499013 3.268430 3.360299 3.299971 1.398405 0.000000 2.374588 2.370973 6.282364 8.242152 7.193762 10.550658 11.952536 1.529501 3.672620 2.506327 4.265157 3.874690 4.103315 3.557510 0.000000 3.635412 3.690042 1.365382 2.793985 4.770458 5.226995 7.865216 4.147158 2.531100 4.779065 3.358427 4.113059 1.398999 2.417453 5.478775 0.000000 4.743286 4.161515 2.416791 2.349329 3.603049 4.352508 6.487132 4.993986 3.813165 5.673851 4.588115 5.066763 2.425844 2.791781 6.242013 1.400694 0.000000 4.066598 2.358254 4.161976 4.769598 2.793709 6.537657 7.358736 3.656829 3.789762 4.471021 4.586654 4.428310 2.425467 1.395367 4.642618 2.797072 2.421700 0.000000 4.914641 3.646338 3.682265 3.603081 2.349340 5.162080 6.183800 4.798713 4.302468 5.547136 5.091594 5.198026 2.800812 2.418332 5.893487 2.422545 1.396461 1.399790 0.000000 6.066558 5.638791 2.850665 1.224845 4.119169 2.876852 5.631949 6.435465 5.017331 7.059262 5.695479 6.303747 3.773608 4.269077 7.692192 2.486764 1.477332 3.778194 2.494887 0.000000 6.343023 4.843571 4.911719 4.119333 1.224680 4.923560 4.873507 6.119930 5.779800 6.847699 6.522629 6.521993 4.278266 3.767404 7.099551 3.779234 2.495015 2.486199 1.477488 2.894489 0.000000 7.273615 6.479425 4.326319 2.348338 3.602256 2.429257 4.155020 7.474108 6.331714 8.122308 7.005592 7.434528 4.972209 5.156925 8.652261 3.823991 2.546366 4.303699 2.904143 1.476975 2.494640 0.000000 7.386457 6.161280 5.141520 3.602395 2.348219 3.688287 3.663391 7.345124 6.637926 8.034532 7.345417 7.524940 5.165565 4.964750 8.404251 4.304631 2.904170 3.823238 2.546420 2.494652 1.476948 1.396392 0.000000 8.520291 7.859695 5.198082 2.794016 4.767651 1.363520 3.658306 8.808029 7.503846 9.423739 8.125530 8.644679 6.224676 6.523204 10.005569 4.972841 3.824225 5.703717 4.304056 2.487066 3.777438 1.400112 2.420773 0.000000 8.712093 7.330057 6.515731 4.767661 2.793872 4.154895 2.386694 8.588139 8.015509 9.271999 8.705026 8.799785 6.531857 6.217734 9.573263 5.704511 4.303945 4.972094 3.824167 3.777332 2.486902 2.420663 1.399972 2.792739 0.000000 9.771448 8.569294 7.119517 4.998541 4.187813 3.635546 1.361281 9.765670 8.964736 10.425475 9.623797 9.838098 7.523901 7.385303 10.806463 6.525471 5.159118 6.218852 4.966973 4.270674 3.768938 2.793739 2.420553 2.416200 1.395158 0.000000 9.686571 8.800271 6.556271 4.187839 4.998367 2.351804 2.385126 9.862781 8.740836 10.493008 9.367417 9.769106 7.392700 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11.116972 2.941177 1.548797 2.544687 0.000000 2.944056 3.093174 4.605753 6.739646 6.998115 9.012115 11.129579 2.577708 2.534399 1.547156 1.546329 0.000000 2.435815 2.465103 2.437690 4.377789 5.071741 6.672399 8.912829 2.871580 1.520150 3.512994 2.567367 3.052699 0.000000 2.737250 1.392404 3.722989 5.171068 4.200352 7.200214 8.627488 2.495172 2.522676 3.306981 3.418931 3.282697 1.417637 0.000000 2.395979 2.415203 6.466407 8.521413 7.193794 10.704077 12.010105 1.520668 3.749350 2.579892 4.337630 3.948381 4.201131 3.630956 0.000000 3.735290 3.741594 1.394917 2.958628 4.865149 5.295497 7.974494 4.292522 2.581136 4.835118 3.425062 4.094944 1.421002 2.446167 5.597241 0.000000 4.867472 4.249227 2.429246 2.435675 3.719362 4.345435 6.552643 5.179806 3.897698 5.769398 4.702745 5.090293 2.489664 2.858371 6.388958 1.431518 0.000000 4.110019 2.384764 4.224345 4.912404 2.789756 6.562719 7.358430 3.775713 3.831882 4.527541 4.678995 4.438914 2.459010 1.410637 4.708331 2.829462 2.480977 0.000000 4.978081 3.677968 3.723195 3.719989 2.415799 5.177554 6.213044 4.929608 4.352646 5.602408 5.189122 5.200168 2.833669 2.434683 5.972782 2.449354 1.438054 1.403785 0.000000 6.220594 5.723339 2.905707 1.302693 4.228401 2.870571 5.704492 6.632048 5.138724 7.166046 5.846790 6.347020 3.857876 4.333510 7.847761 2.557651 1.475787 3.817001 2.518238 0.000000 6.407927 4.856779 4.997722 4.259039 1.271149 4.974001 4.883529 6.238227 5.853786 6.898681 6.650653 6.539861 4.336125 3.784295 7.150115 3.850661 2.569800 2.475327 1.503929 2.957353 0.000000 7.379301 6.516043 4.372008 2.386353 3.689281 2.449678 4.235253 7.624687 6.420166 8.189770 7.137730 7.451827 5.024908 5.180379 8.750021 3.872111 2.536713 4.299603 2.896892 1.469262 2.525298 0.000000 7.483255 6.194104 5.226469 3.702347 2.413950 3.729038 3.680227 7.489868 6.735606 8.105385 7.495797 7.558342 5.236505 4.995745 8.483216 4.382713 2.952208 3.823019 2.561897 2.540959 1.491418 1.428995 0.000000 8.683047 7.942664 5.281421 2.799807 4.877688 1.368585 3.741246 9.009585 7.646466 9.540361 8.309708 8.710985 6.325753 6.593009 10.154767 5.065952 3.851197 5.741155 4.338438 2.510110 3.835445 1.441580 2.465101 0.000000 8.797879 7.351275 6.606719 4.856805 2.840819 4.213778 2.390015 8.719527 8.111635 9.334551 8.858972 8.833988 6.602704 6.244197 9.630706 5.786550 4.356329 4.968739 3.845014 3.826618 2.494557 2.470457 1.404170 2.845527 0.000000 9.886289 8.613719 7.211216 5.048302 4.258326 3.680738 1.397099 9.924054 9.082234 10.510356 9.797121 9.889991 7.609715 7.430106 10.894318 6.615512 5.204438 6.232763 4.996115 4.308722 3.795865 2.839788 2.434366 2.443162 1.418574 0.000000 9.846444 8.880223 6.659117 4.216798 5.100183 2.394129 2.461299 10.061914 8.890862 10.611687 9.566260 9.846039 7.503290 7.588583 11.137594 6.327332 5.015168 6.563786 5.203707 3.811760 4.324978 2.478533 2.833628 1.417242 2.463666 1.408867 0.000000 2.040294 3.847320 2.712886 5.284551 7.168336 7.751111 10.702953 3.324346 1.107615 3.896625 2.201208 3.502156 2.186431 3.370808 4.434418 2.800463 4.189233 4.568439 4.882885 5.243713 6.369602 6.608214 7.094800 7.725450 8.486678 9.351561 9.029505 0.000000 3.416212 2.652264 6.322123 8.273891 7.033532 10.409763 11.728299 2.165541 3.880283 1.104312 3.504638 2.197228 4.183576 3.650063 2.845765 5.470631 6.205817 4.641393 5.815499 7.612045 6.960213 8.493209 8.245471 9.869617 9.381325 10.615959 10.842912 4.914028 0.000000 2.782194 3.422395 6.178440 8.509867 8.223175 10.846488 12.762680 2.146690 3.398561 1.107295 2.878790 2.187437 4.325158 4.284172 2.738402 5.641140 6.697000 5.565489 6.625705 8.071202 7.957798 9.165953 9.145246 10.495034 10.396964 11.555791 11.609794 4.189211 1.785324 0.000000 2.718167 4.328629 4.291088 6.853035 8.373696 9.311796 12.176418 3.328484 2.166193 2.849401 1.106802 2.190962 3.497654 4.345192 4.495881 4.358185 5.703188 5.672831 6.228760 6.808715 7.706997 8.144979 8.548639 9.283098 9.922409 10.844775 10.571043 2.460886 3.884015 2.742842 0.000000 3.449123 4.357034 3.071442 5.400941 7.405381 7.787646 10.780713 3.948236 2.193563 3.507487 1.107222 2.192648 2.835799 3.879293 5.394575 3.236239 4.475667 4.951997 5.184380 5.413438 6.599062 6.740972 7.257534 7.798832 8.620643 9.440624 9.090119 2.586785 4.350700 3.892979 1.789567 0.000000 3.439168 2.876527 4.367612 6.165102 6.091518 8.299044 10.166680 2.938053 2.851643 2.187327 2.185105 1.105640 2.782909 2.810210 4.359351 3.661076 4.412658 3.716386 4.404299 5.648878 5.650574 6.635671 6.662302 7.904819 7.893345 8.958670 8.973851 3.881387 2.470090 3.094176 3.099663 2.483331 0.000000 3.908097 4.109848 5.361243 7.455017 7.860365 9.688669 11.873646 3.516610 3.494722 2.180371 2.186055 1.104694 4.090074 4.347284 4.739705 5.002772 5.979033 5.423700 6.130867 7.143825 7.414964 8.241160 8.381643 9.443128 9.629726 10.647667 10.574510 4.346502 2.584733 2.458839 2.493786 2.562381 1.774403 0.000000 3.360475 2.628581 7.200953 9.104757 7.140843 11.187360 12.107531 2.160761 4.575062 2.837280 5.006194 4.298020 4.827650 3.999911 1.102345 6.212279 6.849133 4.876899 6.236526 8.323013 7.273809 9.102772 8.684236 10.534148 9.742924 11.064996 11.428219 5.377787 2.658558 3.080715 5.242888 6.030659 4.574267 4.989858 0.000000 2.682196 3.396811 6.959957 9.200165 8.264023 11.474345 13.025327 2.163242 4.092167 2.838414 4.503178 4.231485 4.866372 4.531165 1.102670 6.261247 7.199620 5.709836 6.921735 8.636626 8.162668 9.631282 9.456593 11.012223 10.643047 11.877807 12.053444 4.636623 3.230108 2.543270 4.387256 5.606059 4.870639 4.867677 1.797537 0.000000 2.601536 2.646155 6.470748 8.395306 6.968394 10.504547 11.711657 2.157877 3.983063 3.520281 4.898583 4.731277 4.272754 3.674547 1.101533 5.573827 6.275012 4.614377 5.826045 7.695938 6.940009 8.543472 8.250889 9.931729 9.364597 10.618373 10.880594 4.505091 3.832909 3.749796 5.103131 5.905634 5.040440 5.626938 1.793239 1.794291 0.000000 4.731139 2.610311 5.317131 5.856733 2.425299 7.283574 7.391130 4.124370 4.703381 4.875695 5.493661 5.021067 3.451755 2.181653 4.796684 3.922261 3.464222 1.092841 2.162230 4.679987 2.645939 4.903257 4.128933 6.321255 5.047019 6.411154 6.958033 5.498857 4.763837 5.920717 6.454151 5.856602 4.280630 5.958410 4.737935 5.869527 4.677449 0.000000 3.808401 4.869875 0.991277 3.600553 6.846870 6.085310 9.582895 4.809351 2.420828 5.143651 2.944113 4.224439 2.482877 3.891653 6.118272 1.982937 3.271421 4.678944 4.431391 3.891128 5.802610 5.353980 6.154780 6.269361 7.546577 8.191068 7.649642 1.984601 6.035908 5.632225 3.505355 2.510319 4.225266 4.933261 6.933448 6.471279 6.186732 5.756270 0.000000 9.084680 7.410659 7.350714 5.826978 2.520403 5.306253 2.611222 8.855151 8.541915 9.486933 9.298138 9.122575 7.022317 6.450802 9.650594 6.389172 4.989591 5.083927 4.190506 4.707917 2.698573 3.458175 2.169284 3.938057 1.092534 2.188122 3.453043 9.006337 9.421199 10.567714 10.369575 9.156679 8.159787 9.922384 9.650335 10.704019 9.373200 4.923865 8.250269 0.000000 10.809161 9.934209 7.413670 4.844056 6.178899 2.597621 2.757020 11.081607 9.803187 11.611450 10.448525 10.788530 8.459702 8.623874 12.178133 7.224147 5.972661 7.637027 6.264437 4.670964 5.420511 3.459143 3.929108 2.161957 3.467576 2.197972 1.095719 9.878587 11.868616 12.593685 11.430098 9.909513 9.929969 11.485623 12.494430 13.075150 11.915570 8.051556 8.395802 4.374333 0.000000 8.130416 7.918822 4.150923 1.523297 6.061986 1.053300 5.661872 8.710054 6.917737 9.165744 7.491325 8.179946 5.854013 6.526945 9.959494 4.445567 3.684630 6.061671 4.734424 2.246833 4.839455 2.411079 3.831067 1.938892 4.627287 4.382052 3.244820 6.789518 9.679788 10.000241 8.346777 6.841631 7.537983 8.854223 10.501905 10.675517 9.791421 6.892075 5.071117 5.700704 3.613712 0.000000 11.866916 10.568122 9.068163 6.725427 6.002871 4.842182 0.989976 11.898960 11.054683 12.473845 11.748824 11.834750 9.590083 9.407079 12.842218 8.562533 7.165772 8.183683 6.975248 6.168016 5.721305 4.721074 4.414147 3.938094 3.240723 1.985663 2.531979 11.292816 12.545240 13.526452 12.794924 11.347115 10.882598 12.558139 12.980890 13.838254 12.541011 8.284654 10.056667 3.586392 2.406090 5.761533 0.000000 0.4704343 0.1004549 0.0866914 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= 288 288 288 288 288 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18915 NPrTT= 98518 LenC2= 15415 LenP2D= 48465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.33D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 287 287 288 288 288 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1296.22653626453 -1296.38420720954 -0.157670945018 -1296.52670791855 -0.142500709006 -1295.61594214067 0.910765777878 -1296.60853740325 -0.992595262584 -1296.68856929865 -0.080031895395 -1296.69369165397 -0.005122355319 -1296.69462289594 -0.000931241968 -1296.69466651312 -0.000043617186 -1296.69468256254 -0.000016049421 -1296.69468415791 -0.000001595366 -1296.69468787904 -0.000003721134 -1296.69469292653 -0.000005047487 -1296.69468020270 0.000012723833 -1296.69466341201 0.000016790685 -1296.69456130102 0.000102110989 -1296.69457953021 -0.000018229186 -1296.69457948645 0.000000043757 -1296.69457954086 -0.000000054411 -1296.69457954448 -0.000000003615 -1296.69457954546 -0.000000000984 -1296.69457954561 -0.000000000144 -1296.69457954559 0.000000000018 -1296.69457954562 -0.000000000029 -1296.69457955 24 1.292750973874e+03 -7.994200218881e+03 2.923616945133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 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. -1.64380593e+00 7.93017766e-01 8.34307303e-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 8 8 8 8 8 8 8 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 -0.012006837 -0.008328169 -0.021872854 0.007403200 -0.010033534 -0.000848451 0.018630245 0.017625242 -0.003506394 0.009203370 0.088248414 -0.005797495 -0.001636395 -0.068356796 0.004698946 0.038067235 -0.000276249 0.001881661 0.008756613 -0.024677186 0.002098830 -0.055921566 -0.016559525 0.001354041 0.013668147 0.012407813 0.007326404 0.002507543 0.004199391 0.008881918 -0.007556413 0.006629121 0.004878432 0.009092567 -0.002149283 0.004297567 -0.005287455 0.003799269 0.003244220 0.014064014 -0.001224620 0.003404424 0.002803616 -0.000895080 -0.007695516 -0.011968339 -0.010628072 0.002224091 0.021166070 0.020163333 -0.003105698 0.005692997 -0.011255554 -0.000160968 -0.010859505 -0.008436546 -0.000810155 0.000144227 -0.071454814 0.004698161 0.002452244 0.038876330 -0.002197327 -0.027727479 0.008028918 -0.001210315 0.011038973 -0.008431906 0.000874931 0.012084161 0.011016614 -0.000195180 -0.005422965 -0.018334759 0.000994773 -0.011321657 0.012587908 -0.001368437 0.007952248 0.005788104 -0.000093412 -0.000181991 0.004950814 -0.005477561 -0.000701273 -0.006274159 -0.000789442 -0.005310851 -0.001491035 -0.005891472 -0.004082278 0.005464826 -0.003449113 0.005432145 0.005154731 0.002820914 0.005945254 -0.002873982 0.002658437 -0.002841247 0.002042633 0.004367709 0.000045475 -0.002719810 0.004898880 -0.003453759 0.003619111 0.002171609 0.003890379 0.000107629 -0.004041911 0.002368658 -0.004127980 0.000173270 -0.016563194 0.008650778 0.003073322 -0.002909955 -0.004220978 0.000099972 0.003577736 0.006254438 -0.000279171 -0.036304611 0.011712511 -0.002690011 0.016070653 0.005422109 0.000358373 0.088248414 0.016130860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.72976118653 -1296.72978454606 -0.000023359529 -1296.72977814256 0.000006403503 -1296.72978516469 -0.000007022137 -1296.72978539969 -0.000000234994 -1296.72978541692 -0.000000017228 -1296.72978542141 -0.000000004497 -1296.72978542172 -0.000000000310 -1296.72978542166 0.000000000058 -1296.72978542163 0.000000000039 -1296.72978542 10 1.290787047630e+03 -7.917421454152e+03 2.886572929176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816420 -18.812429 -18.810742 -18.800596 -18.775686 -18.761669 -18.760549 -10.033552 -10.002992 -9.999219 -9.998421 -9.995187 -9.994292 -9.991746 -9.986856 -9.943056 -9.941725 -9.938863 -9.936393 -9.928947 -9.927780 -9.922861 -9.922115 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0.169606 0.172505 0.180310 0.181758 0.185216 0.191495 0.195337 0.201181 0.203205 0.210928 0.222203 0.226274 0.230351 0.232668 0.238949 0.244083 0.246249 0.252578 0.259779 0.264067 0.266129 0.275214 0.279708 0.284861 0.290189 0.295945 0.297233 0.301188 0.307334 0.322160 0.324793 0.327028 0.332604 0.336641 0.342493 0.344663 0.346288 0.352235 0.355561 0.359839 0.362378 0.366592 0.372205 0.376166 0.379917 0.386272 0.394345 0.398266 0.404342 0.410669 0.413099 0.419595 0.421982 0.428841 0.435261 0.449456 0.457414 0.458757 0.466146 0.477705 0.482120 0.489984 0.499449 0.505393 0.514317 0.518667 0.532306 0.542672 0.547942 0.553735 0.567389 0.570798 0.582166 0.586474 0.603260 0.608940 0.613896 0.634928 0.649618 0.665683 0.666428 0.680584 0.681176 0.689906 0.717313 0.739192 0.746056 0.749889 0.760112 0.773483 0.778224 0.797051 0.817758 0.822177 0.828245 0.837477 0.850426 0.866048 0.869761 0.878172 0.896119 0.901565 0.909449 0.930086 0.934761 0.955866 0.958949 0.974791 0.983887 0.988920 0.997528 1.007990 1.020746 1.021794 1.035402 1.055141 1.057152 1.069333 1.074128 1.078913 1.090755 1.100508 1.116075 1.123895 1.128670 1.137915 1.152899 1.161971 1.167928 1.173116 1.188122 1.198931 1.224589 1.240431 1.251743 1.278021 1.285905 1.309029 1.331860 1.386526 1.413115 1.427376 1.450211 1.651472 1.697119 1.717783 1.736764 1.740421 1.785163 1.859880 22.232376 22.420409 22.447106 22.493860 22.538484 22.546381 22.569449 22.578523 22.612201 22.614780 22.622383 22.632580 22.651088 22.670323 22.703711 22.712562 22.730805 22.744036 22.785721 22.796257 41.496812 41.501154 41.535995 41.540261 41.555386 41.567810 41.586633 29.115937 29.115077 29.116649 29.116063 29.115743 29.116824 29.116958 15.961376 15.955140 15.954802 15.954046 15.954260 15.958239 15.956701 15.955379 15.951894 15.952347 15.952072 15.951864 15.957105 15.951223 15.956393 15.957654 15.952897 15.951783 15.952529 15.954432 2.322222 2.559390 2.583506 2.440256 2.600118 2.669133 2.691607 1.634069 1.621592 1.577374 1.519939 1.667522 1.778294 1.748722 1.798574 1.556301 1.619973 1.767499 1.650018 1.572773 1.710190 1.656358 1.741645 1.682751 1.567925 1.739427 1.619742 1.390775 1.628254 1.468239 1.491743 1.770384 1.114056 1.474730 1.359104 1.637951 1.146948 1.643625 1.458755 1.410569 1.536001 1.543074 2.002040 1.305355 1.535846 1.545601 1.427099 1.453016 1.766610 1.907416 1.587120 1.839506 1.843425 1.833216 2.106784 1.936360 1.255224 1.723106 2.298233 1.855969 1.772398 1.938801 2.302823 1.812167 1.756361 2.447903 1.804082 2.505066 1.755484 1.910342 1.879391 1.645452 1.819946 1.826142 1.974583 1.897910 1.477835 2.088440 2.284255 1.558571 1.468272 1.392523 1.880181 1.557936 1.595660 2.060501 1.676853 1.742178 1.472552 1.498772 1.524581 1.587939 1.981054 1.527264 1.671049 1.750200 1.441017 1.635061 1.377723 1.766888 1.646553 1.929408 1.412063 1.866248 1.669301 1.923167 1.760103 1.556493 1.591836 1.889570 1.701663 1.720789 1.549240 1.463281 1.413381 1.471005 2.565225 1.793964 1.475083 1.500052 1.366108 1.419184 1.989730 1.981090 1.898128 1.647313 1.838299 1.549493 2.000265 1.725342 1.926416 1.896669 1.671048 1.637289 1.768615 1.932286 2.031646 2.101905 1.610034 1.969118 1.919162 1.892986 2.193686 2.040682 2.233340 2.269492 1.749658 1.904834 1.983152 1.966854 2.220567 2.529915 2.366808 2.342277 1.909450 1.896078 2.420383 2.191888 2.154433 2.741493 1.807108 1.983918 2.257891 2.167292 2.171364 2.077003 2.225413 2.309433 1.990182 2.206629 2.660385 2.290385 2.479242 2.211250 2.496279 2.809510 2.540528 2.567776 2.333961 2.525947 2.580085 2.297796 2.536697 2.578916 2.637721 2.531438 2.398751 2.503122 2.577550 2.595264 2.457945 2.497798 2.496672 2.523304 2.412558 2.871636 2.909522 2.776438 2.815242 2.659930 2.668192 2.741333 2.837876 2.749585 2.811931 2.575120 2.876797 2.787769 2.803785 2.810599 2.880607 2.828555 2.836887 2.777579 2.846458 2.843190 2.847371 2.739034 2.753018 2.686577 2.751888 2.884475 2.855169 2.887430 3.020958 2.809713 2.966035 3.066587 2.973832 3.114999 3.108494 3.108546 2.995542 3.097535 2.820473 2.939769 3.310207 2.910361 2.932672 3.098942 3.146251 5.163104 5.076846 5.198396 5.170567 5.341797 5.167067 5.524406 57.413545 57.409502 57.415316 57.412604 57.409193 57.410707 57.412964 57.408911 57.408517 57.393276 57.401265 57.395539 57.377554 57.399411 57.397441 57.394950 57.397075 57.402150 57.385097 57.382973 105.846100 105.845181 105.844564 105.840378 105.846186 105.839728 105.842374 1.290787047630D+03 PT10441.900S 2017-07-16T19:58:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O O 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 -0.210627 -0.219728 -0.345615 -0.235265 -0.163147 -0.400405 -0.399265 0.275021 -0.284659 -0.415447 -0.407695 -0.478790 0.059608 0.279824 -0.747012 0.003196 0.097506 -0.658339 0.370723 -0.032816 -0.234749 0.051789 0.320676 0.177818 -0.591238 0.406790 -0.600543 0.283896 0.235399 0.217756 0.237156 0.217778 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0.93476 0.95587 0.95895 0.97479 0.98389 0.98892 0.99753 1.00799 1.02075 1.02179 1.03540 1.05514 1.05715 1.06933 1.07413 1.07891 1.09075 1.10051 1.11607 1.12389 1.12867 1.13792 1.15290 1.16197 1.16793 1.17312 1.18812 1.19893 1.22459 1.24043 1.25174 1.27802 1.28590 1.30903 1.33186 1.38653 1.41312 1.42738 1.45021 1.65147 1.69712 1.71778 1.73676 1.74042 1.78516 1.85988 22.23238 22.42041 22.44711 22.49386 22.53848 22.54638 22.56945 22.57852 22.61220 22.61478 22.62238 22.63258 22.65109 22.67032 22.70371 22.71256 22.73081 22.74404 22.78572 22.79626 41.49681 41.50115 41.53600 41.54026 41.55539 41.56781 41.58663 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 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2S 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85924 0.94857 0.93565 1.20880 1.02075 1.17312 0.38399 0.19861 0.36973 1.13237 0.85926 0.94724 0.92015 0.96448 1.16521 1.28829 0.15957 0.35657 0.46134 1.13235 0.85934 0.95606 0.89871 1.12678 1.02674 1.29183 0.29701 0.25751 0.50372 1.13248 0.85922 0.96264 0.89989 1.31200 1.03583 1.03196 0.44511 0.22126 0.40399 1.13254 0.85914 0.97689 0.86808 1.34785 1.05188 0.96129 0.42537 0.21160 0.35018 1.13231 0.85941 0.94811 0.89962 1.20934 1.00955 1.23369 0.36892 0.23931 0.49681 1.13231 0.85942 0.95047 0.89792 0.97831 1.17095 1.30451 0.19933 0.40155 0.52283 1.17469 0.81371 0.76922 0.44323 0.74894 0.76380 0.89930 0.03177 0.00810 0.06258 1.17442 0.81390 0.73302 0.65503 0.81339 0.84594 0.89438 0.07511 0.13877 0.11517 1.17427 0.81420 0.72601 0.61098 0.90084 0.91411 0.85887 0.14917 0.16018 0.09102 1.17429 0.81422 0.72495 0.62047 0.91651 0.88961 0.85686 0.20057 0.14345 0.05140 1.17426 0.81425 0.72058 0.64398 0.91738 0.85721 0.89219 0.19388 0.08085 0.16592 1.17420 0.81392 0.73739 0.37913 0.89533 0.90033 0.84851 -0.06769 -0.06737 0.27290 1.17442 0.81374 0.77039 0.33756 0.83671 0.90726 0.79778 -0.05324 -0.04418 0.18952 1.17419 0.81425 0.72670 0.70787 0.91132 0.90654 0.91867 0.18572 0.17934 0.20010 1.17443 0.81371 0.76624 0.41062 0.96215 0.76757 0.79760 0.12395 0.03654 0.18725 1.17423 0.81377 0.73921 0.50221 0.89412 0.90682 0.83849 -0.07424 -0.23614 0.24716 1.17428 0.81392 0.74483 0.61262 0.90041 0.97063 0.77371 0.22348 0.22212 0.21751 1.17435 0.81369 0.74940 0.50618 0.91879 0.91107 0.77289 -0.02812 -0.38210 0.22679 1.17453 0.81364 0.77946 0.36955 0.93992 0.84624 0.71131 0.08393 0.06600 0.18139 1.17456 0.81359 0.78369 0.40650 0.93702 0.86364 0.68637 0.35039 0.07570 0.18807 1.17419 0.81381 0.73586 0.50460 0.89574 0.91013 0.84747 -0.00950 -0.15435 0.27110 1.17434 0.81368 0.75066 0.49503 0.91829 0.91678 0.77623 -0.08110 -0.34569 0.22580 1.17447 0.81381 0.77405 0.33404 0.95451 0.80240 0.76670 -0.00773 0.03129 0.18024 1.17429 0.81397 0.74675 0.59434 0.89711 0.96748 0.77489 0.15855 0.22245 0.21575 1.17448 0.81395 0.77771 0.31964 0.82808 0.90787 0.78600 -0.04869 -0.12301 0.20007 1.17425 0.81408 0.73986 0.57275 0.92695 0.90302 0.82691 0.22824 0.09025 0.27467 0.51677 0.23987 0.51055 0.25850 0.51055 0.27621 0.51144 0.25596 0.51167 0.26736 0.51346 0.23586 0.51370 0.25229 0.50661 0.26524 0.50735 0.26873 0.50595 0.24218 0.50392 0.17999 0.48524 0.15511 0.50490 0.18262 0.50734 0.23686 0.43179 0.18199 0.48238 0.15294 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 O O O O O O O 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 -0.230890 -0.254479 -0.350038 -0.304387 -0.184812 -0.397076 -0.417591 0.284658 -0.259116 -0.399655 -0.392324 -0.460476 0.113359 0.270050 -0.724702 -0.040057 0.194354 -0.653506 0.337057 0.034014 -0.279531 0.010965 0.355974 0.176211 -0.565578 0.363914 -0.550982 0.243358 0.230952 0.213248 0.232599 0.220964 0.250675 0.234008 0.228144 0.223919 0.251863 0.316089 0.359649 0.312471 0.255801 0.386212 0.364688 0.00000 -1.98874646e+00 5.44052439e-01 6.14807003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0549 1.3828 1.5627 5.4687 -109.3876 -171.2917 -155.8864 -5.8348 -6.2510 1.5080 36.1343 -25.7698 -10.3645 -5.8348 -6.2510 1.5080 129.8893 13.1007 -8.0210 -86.7100 -7.8369 36.6673 0.6905 -2.9100 -8.8244 -2.7066 -9724.8889 -2507.7785 -531.9212 56.0898 -66.5611 -86.2666 -35.7330 -3.7470 -23.9679 -2638.3507 -2206.3186 -481.3227 34.8752 17.5796 2.9648 0 -1296.7297854 4.452E-9 7.491E-5 26.8649837,-19.1592356,-7.7057481,-4.3379952,-4.6474818,1.1211458 C01 [X(C20H16O7)] -1.9887465 0.5440524 0.614807 @ -0.000027442 0.000204352 -0.000159553 -0.000021421 -0.000016729 -0.000059861 -0.000011692 0.000160211 0.000037873 -0.000014606 0.000049657 0.000013225 -0.000000689 0.000042397 -0.000015962 -0.000300872 0.000086432 -0.000021504 0.000071187 -0.000004000 0.000002962 0.000071602 -0.000197819 0.000307214 0.000015881 -0.000025536 0.000060239 0.000069570 0.000046521 -0.000122103 0.000075889 0.000003723 0.000030979 -0.000110023 0.000014702 -0.000011478 0.000012563 0.000034055 -0.000026521 0.000026132 -0.000005926 0.000018406 0.000028261 0.000042675 0.000026055 -0.000019963 -0.000240330 -0.000029555 0.000009454 0.000061114 0.000007756 -0.000085314 0.000060811 0.000001324 0.000047135 -0.000059544 -0.000001119 -0.000041897 -0.000189070 -0.000049978 0.000008906 0.000131606 0.000037265 0.000083919 0.000126752 0.000010957 -0.000009219 -0.000114056 -0.000006980 -0.000092823 -0.000135277 -0.000000793 0.000011407 0.000066908 -0.000003783 -0.000076986 0.000030977 -0.000005546 0.000020966 -0.000054262 -0.000000441 0.000004503 -0.000020701 0.000004252 -0.000014139 0.000014904 0.000008909 0.000013255 -0.000000590 0.000017033 -0.000001949 -0.000019142 -0.000015956 -0.000051621 -0.000020474 -0.000022363 0.000008214 0.000011983 0.000010009 0.000041084 -0.000016497 -0.000013445 -0.000018905 -0.000001497 -0.000014686 0.000000255 -0.000019442 -0.000005303 -0.000011603 -0.000008279 0.000011077 0.000011195 0.000010311 0.000003187 0.000052342 -0.000028043 -0.000021734 0.000002031 0.000010794 -0.000000139 -0.000032091 0.000010849 -0.000006406 0.000299962 -0.000040734 0.000010097 -0.000042455 -0.000003786 -0.000003610 352.20979999999975 AuxInfo=1/0/N:15,12,11,10,25,27,18,26,23,19,24,9,14,22,17,13,21,20,16,8,7,6,5,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:43OOOO1O1OOCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s1;s8;s9;s10s11;s9;s2s13;s8;s3s13;s16;s14;s17s18;s4s17;s5s19;s20;s21s22;s6s22;s23;s7s25;s24s26;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s18;s3;s25;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000131171 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H16O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:15,12,11,10,25,27,18,26,23,19,24,9,14,22,17,13,21,20,16,8,7,6,5,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:43OOOO1O1OOCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s1;s8;s9;s10s11;s9;s2s13;s8;s3s13;s16;s14;s17s18;s4s17;s5s19;s20;s21s22;s6s22;s23;s7s25;s24s26;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s18;s3;s25;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16470.inp" -scrdir="/scratch/" chk=000131171-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 000131171 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000363 0.000079 0.008704 0.002772 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.578243e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2443.3317535919 302 712 302 96 96 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 43 43 43 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 0 352.20979999999975 AuxInfo=1/0/N:15,12,11,10,25,27,18,26,23,19,24,9,14,22,17,13,21,20,16,8,7,6,5,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:43OOOO1O1OOCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s1;s8;s9;s10s11;s9;s2s13;s8;s3s13;s16;s14;s17s18;s4s17;s5s19;s20;s21s22;s6s22;s23;s7s25;s24s26;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s18;s3;s25;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.429326 0.000000 4.296052 4.901021 0.000000 6.629708 6.552003 2.651403 0.000000 6.872963 4.984372 6.112519 5.530172 0.000000 8.990505 8.587226 5.143908 2.492617 6.107421 0.000000 11.147157 9.740081 8.605054 6.427649 5.066271 4.854942 0.000000 1.455754 1.519238 5.140241 7.246932 6.471788 9.489507 11.107567 0.000000 1.491127 2.894009 2.938491 5.396425 6.544590 7.827654 10.403330 2.434461 0.000000 2.484372 2.485802 5.542202 7.703941 7.147658 9.966131 11.698226 1.545458 2.917264 0.000000 2.486455 3.599906 3.553458 5.998867 7.328042 8.419143 11.116972 2.941176 1.548797 2.544687 0.000000 2.944056 3.093174 4.605753 6.739646 6.998115 9.012115 11.129579 2.577708 2.534400 1.547156 1.546329 0.000000 2.435814 2.465102 2.437690 4.377789 5.071741 6.672399 8.912829 2.871580 1.520150 3.512993 2.567366 3.052699 0.000000 2.737250 1.392405 3.722989 5.171067 4.200352 7.200213 8.627488 2.495172 2.522675 3.306981 3.418931 3.282697 1.417636 0.000000 2.395979 2.415203 6.466406 8.521412 7.193794 10.704076 12.010105 1.520668 3.749350 2.579892 4.337629 3.948381 4.201131 3.630956 0.000000 3.735290 3.741594 1.394917 2.958628 4.865150 5.295497 7.974494 4.292523 2.581136 4.835118 3.425062 4.094945 1.421003 2.446167 5.597241 0.000000 4.867472 4.249227 2.429246 2.435675 3.719361 4.345435 6.552643 5.179807 3.897698 5.769398 4.702745 5.090293 2.489665 2.858371 6.388958 1.431519 0.000000 4.110019 2.384765 4.224344 4.912404 2.789756 6.562718 7.358429 3.775713 3.831881 4.527541 4.678995 4.438914 2.459010 1.410637 4.708331 2.829462 2.480977 0.000000 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4.434418 2.800463 4.189233 4.568439 4.882884 5.243712 6.369602 6.608213 7.094799 7.725450 8.486678 9.351561 9.029505 0.000000 3.416212 2.652263 6.322123 8.273890 7.033532 10.409762 11.728298 2.165541 3.880282 1.104312 3.504638 2.197227 4.183576 3.650063 2.845764 5.470630 6.205816 4.641393 5.815498 7.612045 6.960213 8.493209 8.245470 9.869616 9.381325 10.615959 10.842912 4.914028 0.000000 2.782194 3.422394 6.178440 8.509867 8.223175 10.846488 12.762680 2.146690 3.398561 1.107296 2.878790 2.187437 4.325157 4.284172 2.738401 5.641141 6.697001 5.565490 6.625705 8.071202 7.957799 9.165953 9.145247 10.495034 10.396964 11.555791 11.609794 4.189212 1.785324 0.000000 2.718166 4.328629 4.291088 6.853034 8.373696 9.311796 12.176418 3.328484 2.166193 2.849400 1.106802 2.190962 3.497654 4.345191 4.495881 4.358185 5.703188 5.672831 6.228759 6.808715 7.706997 8.144979 8.548639 9.283098 9.922409 10.844775 10.571043 2.460886 3.884015 2.742842 0.000000 3.449124 4.357034 3.071442 5.400941 7.405382 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6.849134 4.876900 6.236526 8.323013 7.273809 9.102772 8.684237 10.534148 9.742924 11.064996 11.428219 5.377787 2.658558 3.080715 5.242887 6.030659 4.574267 4.989858 0.000000 2.682196 3.396810 6.959957 9.200164 8.264022 11.474344 13.025327 2.163242 4.092167 2.838414 4.503177 4.231485 4.866371 4.531165 1.102670 6.261247 7.199620 5.709836 6.921735 8.636625 8.162667 9.631282 9.456593 11.012223 10.643046 11.877806 12.053444 4.636623 3.230108 2.543269 4.387255 5.606059 4.870638 4.867677 1.797537 0.000000 2.601536 2.646155 6.470748 8.395306 6.968394 10.504546 11.711657 2.157878 3.983063 3.520282 4.898583 4.731277 4.272754 3.674548 1.101533 5.573828 6.275013 4.614378 5.826045 7.695937 6.940009 8.543472 8.250889 9.931729 9.364598 10.618373 10.880595 4.505092 3.832909 3.749796 5.103131 5.905634 5.040440 5.626938 1.793239 1.794291 0.000000 4.731139 2.610311 5.317131 5.856733 2.425299 7.283574 7.391131 4.124369 4.703380 4.875695 5.493661 5.021067 3.451755 2.181653 4.796684 3.922262 3.464222 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13.838253 12.541011 8.284655 10.056666 3.586391 2.406089 5.761533 0.000000 C20H16O7 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 0 352.20979999999975 AuxInfo=1/0/N:15,12,11,10,25,27,18,26,23,19,24,9,14,22,17,13,21,20,16,8,7,6,5,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:43OOOO1O1OOCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s1;s8;s9;s10s11;s9;s2s13;s8;s3s13;s16;s14;s17s18;s4s17;s5s19;s20;s21s22;s6s22;s23;s7s25;s24s26;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s18;s3;s25;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4704343 0.1004549 0.0866914 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= 18915 NPrTT= 98518 LenC2= 15415 LenP2D= 48465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.33D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 287 287 287 288 288 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1296.27876979272 -1296.41972934820 -0.140959555476 -1296.50969656739 -0.089967219196 -1295.77710864938 0.732587918008 -1296.66995926634 -0.892850616954 -1296.72340273587 -0.053443469531 -1296.72827164287 -0.004868907001 -1296.72984323994 -0.001571597072 -1296.72988550570 -0.000042265759 -1296.72991480842 -0.000029302724 -1296.72991741271 -0.000002604288 -1296.72977545519 0.000141957523 -1296.72979314436 -0.000017689169 -1296.72978819048 0.000004953883 -1296.72979337658 -0.000005186104 -1296.72979359695 -0.000000220372 -1296.72979359795 -0.000000000994 -1296.72979359843 -0.000000000484 -1296.72979359851 -0.000000000076 -1296.72979359846 0.000000000050 -1296.72979360 20 1.290786985474e+03 -7.917421514368e+03 2.886572981704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 939524096 MDV= 939335875 LenX= 939335875 LenY= 939244230 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523360 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= 700000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 1.54D+03 2.83D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 4.65D+02 2.88D+00. 129 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 2.37D+00 1.73D-01. 129 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 2.50D-03 2.77D-03. 108 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 6.34D-07 5.24D-05. 24 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 4.83D-11 5.75D-07. 2 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 1.17D-14 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 650 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.043 -0.131 257.975 5.947 -4.927 123.209 809.454 12.009 704.413 25.229 -34.680 199.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7441S 2017-07-16T20:29:45.000+02:00 -18.81642 -18.81243 -18.81074 -18.80060 -18.77569 -18.76167 -18.76055 -10.03355 -10.00299 -9.99922 -9.99842 -9.99519 -9.99429 -9.99175 -9.98686 -9.94306 -9.94172 -9.93886 -9.93639 -9.92895 -9.92778 -9.92286 -9.92212 -9.92178 -9.92059 -9.91672 -9.90521 -1.01400 -1.00037 -0.99038 -0.97669 -0.95497 -0.95332 -0.93975 -0.81373 -0.79682 -0.76469 -0.75484 -0.72442 -0.70978 -0.69739 -0.68803 -0.66772 -0.63700 -0.62109 -0.60408 -0.59505 -0.57359 -0.56823 -0.54885 -0.53979 -0.52591 -0.51736 -0.49487 -0.47737 -0.46666 -0.46277 -0.45518 -0.44641 -0.43660 -0.43358 -0.42381 -0.41762 -0.40826 -0.40616 -0.40000 -0.38833 -0.38130 -0.37898 -0.37650 -0.36772 -0.36590 -0.36456 -0.36163 -0.35880 -0.35433 -0.35281 -0.34577 -0.34314 -0.33794 -0.32797 -0.32363 -0.32112 -0.31796 -0.31309 -0.30211 -0.29314 -0.28272 -0.27532 -0.24714 -0.23133 -0.22525 -0.21958 -0.21716 -0.21012 -0.20440 -0.13476 -0.08466 -0.05499 -0.03724 -0.00794 0.00869 0.01218 0.02078 0.03068 0.04040 0.07406 0.07834 0.08508 0.08612 0.09027 0.09322 0.10690 0.10966 0.11613 0.11730 0.12435 0.13512 0.13628 0.14083 0.14309 0.14794 0.15595 0.16017 0.16796 0.16960 0.17251 0.18031 0.18176 0.18521 0.19150 0.19533 0.20118 0.20320 0.21092 0.22219 0.22627 0.23036 0.23266 0.23894 0.24409 0.24624 0.25258 0.25978 0.26407 0.26612 0.27521 0.27971 0.28487 0.29019 0.29595 0.29723 0.30119 0.30733 0.32216 0.32479 0.32702 0.33260 0.33665 0.34249 0.34467 0.34629 0.35224 0.35556 0.35983 0.36237 0.36658 0.37220 0.37617 0.37991 0.38627 0.39434 0.39826 0.40434 0.41067 0.41310 0.41959 0.42198 0.42884 0.43526 0.44946 0.45742 0.45875 0.46615 0.47770 0.48211 0.48998 0.49945 0.50539 0.51432 0.51867 0.53230 0.54267 0.54795 0.55373 0.56739 0.57080 0.58216 0.58648 0.60326 0.60894 0.61389 0.63492 0.64961 0.66568 0.66643 0.68059 0.68117 0.68990 0.71732 0.73919 0.74605 0.74988 0.76011 0.77349 0.77822 0.79705 0.81776 0.82218 0.82825 0.83748 0.85042 0.86604 0.86976 0.87817 0.89612 0.90156 0.90944 0.93009 0.93476 0.95587 0.95894 0.97479 0.98388 0.98891 0.99752 1.00798 1.02074 1.02179 1.03540 1.05514 1.05715 1.06933 1.07411 1.07890 1.09075 1.10050 1.11607 1.12390 1.12866 1.13791 1.15290 1.16197 1.16793 1.17311 1.18812 1.19894 1.22460 1.24044 1.25174 1.27802 1.28591 1.30903 1.33186 1.38652 1.41311 1.42738 1.45021 1.65147 1.69712 1.71778 1.73676 1.74042 1.78516 1.85989 22.23238 22.42041 22.44710 22.49386 22.53848 22.54638 22.56945 22.57852 22.61220 22.61478 22.62238 22.63258 22.65109 22.67032 22.70371 22.71256 22.73080 22.74404 22.78572 22.79626 41.49681 41.50115 41.53600 41.54026 41.55539 41.56781 41.58663 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 O O O O O O O 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 -0.230879 -0.254485 -0.350024 -0.304381 -0.184813 -0.397072 -0.417597 0.284585 -0.259267 -0.399568 -0.392235 -0.460512 0.113326 0.270146 -0.724694 -0.040090 0.194410 -0.653518 0.337079 0.033960 -0.279542 0.010931 0.356051 0.176214 -0.565589 0.363924 -0.551003 0.243370 0.230952 0.213227 0.232595 0.220965 0.250677 0.234006 0.228149 0.223923 0.251861 0.316089 0.359652 0.312469 0.255804 0.386217 0.364687 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 27 O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.230879 -0.254485 0.009628 -0.304381 -0.184813 -0.010855 -0.052910 0.284585 -0.015898 0.044611 0.061326 0.024172 0.113326 0.270146 -0.020761 -0.040090 0.194410 -0.337429 0.337079 0.033960 -0.279542 0.010931 0.356051 0.176214 -0.253120 0.363924 -0.295199 0.00000 -1.98718503e+00 5.68114863e-01 5.98223122e-01 4.48043255e+02 -1.31414867e-01 2.57975431e+02 5.94659333e+00 -4.92727765e+00 1.23209467e+02 -7.1856 -0.0008 0.0002 0.0004 4.9724 9.9978 28.9913 40.0343 60.7383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9005 39.7613 60.7272 82.4524 113.9410 115.4356 141.0040 172.2696 178.8257 193.5812 206.7844 223.0078 229.9977 255.3242 269.3639 275.6132 283.4547 299.0609 303.0792 331.7638 350.4639 370.9146 390.0275 400.1514 403.1264 407.6468 426.0481 442.1014 453.5740 463.9412 479.7876 504.9776 512.7182 528.6642 552.4945 560.7036 582.9182 594.0156 601.4293 613.0936 626.7902 674.1648 687.0910 707.2107 721.7408 739.7012 750.4067 773.2861 774.9826 806.9518 841.5600 846.8892 847.1920 854.9828 875.1548 910.5561 923.2459 934.7810 942.5140 951.4500 975.4531 1000.7106 1004.2901 1007.2485 1026.5526 1049.7503 1083.6962 1098.5455 1106.5940 1127.1772 1143.0690 1158.8223 1170.3780 1180.0154 1192.2391 1195.1921 1210.7981 1231.3843 1231.8239 1261.6643 1273.5872 1283.5904 1321.1754 1325.8696 1332.8828 1342.4581 1349.2684 1356.2745 1361.0585 1393.2815 1407.4973 1424.9499 1427.1176 1430.6427 1441.4607 1450.8277 1459.9546 1465.8218 1467.3242 1469.9649 1478.6954 1541.6715 1556.5601 1569.0521 1587.0683 1609.9471 1636.4388 2534.2789 2983.9548 2997.4002 2998.3204 3006.8719 3012.3380 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