Gaussian 09 GINC-KIMIK2020 CBGUSER 000168715 EM64L-G09RevD.01 8-Sep-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:19,17,24,22,12,18,16,11,27,26,15,14,9,8,25,23,21,20,10,13,2,3,1,7,5,6,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:45OOO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s1s8;s9;s1s3s9;s10;s12;s14;s14;s15;s15;s4s16;s6s18;s17;s5s20s22;s19;s7s21s24;s4s5;s6s7;s8;s9;s10;s11;s11;s12;s12;s2;s16;s17;s18;s19;s22;s24;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11647.inp" -scrdir="/scratch/" chk=000168715.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 000168715 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 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 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 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 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 (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 2 2 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 24 24 26 26 27 27 11 13 10 35 13 20 26 23 26 21 27 25 27 9 10 11 28 12 13 29 14 30 31 32 15 33 34 16 17 18 19 20 36 22 37 21 38 24 39 23 25 23 40 25 41 42 43 44 45 1.4318 1.3672 1.4281 0.9723 1.2218 1.3609 1.4423 1.3608 1.4421 1.3609 1.4423 1.3609 1.4421 1.525 1.5313 1.5158 1.0933 1.5222 1.5077 1.0945 1.5124 1.0969 1.0956 1.0935 1.5071 1.0988 1.0982 1.3871 1.3962 1.3896 1.3987 1.3798 1.0836 1.3968 1.0866 1.3798 1.0837 1.3969 1.0869 1.3761 1.3761 1.3798 1.0841 1.3797 1.084 1.0962 1.096 1.096 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 20 23 21 25 9 9 9 10 10 11 8 8 8 12 12 13 2 2 2 8 8 14 1 1 1 8 8 31 9 9 9 15 15 33 1 1 3 10 10 16 12 12 18 14 14 20 14 14 22 15 15 21 15 15 24 4 4 16 6 6 18 17 17 23 5 5 20 19 19 25 7 7 21 4 4 4 5 5 42 6 6 6 7 7 44 1 2 4 5 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 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 26 26 26 27 27 27 27 27 27 13 35 26 26 27 27 10 11 28 11 28 28 12 13 29 13 29 29 8 14 30 14 30 30 8 31 32 31 32 32 15 33 34 33 34 34 3 9 9 16 17 17 18 19 19 20 36 36 22 37 37 21 38 38 24 39 39 16 23 23 18 25 25 23 40 40 20 22 22 25 41 41 21 24 24 5 42 43 42 43 43 7 44 45 44 45 45 109.7751 108.5387 101.0025 101.0096 101.0066 101.0115 111.2197 102.5261 114.1157 110.958 109.5176 108.2926 113.0119 102.3004 112.9649 109.7554 110.8298 107.4751 109.671 109.0305 105.8794 112.276 110.0944 109.6827 105.36 107.8481 109.1932 111.8995 114.2138 108.1113 111.9222 110.3333 111.5789 108.4278 109.778 104.5007 124.4206 110.0883 125.4752 119.0413 118.9252 122.0335 119.2329 119.1084 121.6587 116.9256 122.6737 120.3944 119.8881 121.0395 119.0724 117.1223 122.2289 120.644 120.0714 120.7187 119.2096 125.9226 112.3214 121.756 125.9311 112.325 121.7439 117.6547 120.8329 121.5124 112.3272 125.9307 121.7421 117.6508 120.827 121.5221 112.3222 125.9249 121.7529 113.3394 108.6049 108.6848 108.6718 108.6993 108.7534 113.3346 108.6925 108.6293 108.7016 108.6362 108.7598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 35 35 35 26 26 20 20 20 26 26 23 23 23 27 27 21 21 21 27 27 25 25 25 10 10 10 11 11 11 28 28 28 9 9 9 11 11 11 28 28 28 9 9 9 10 10 10 28 28 28 8 8 8 13 13 13 29 29 29 8 8 12 12 29 29 2 2 8 8 30 30 9 9 33 33 34 34 10 10 17 17 10 10 16 16 12 12 19 19 12 12 18 18 14 14 36 36 14 14 37 37 15 15 38 38 15 15 39 39 4 4 16 16 6 6 18 18 17 17 40 40 19 19 41 41 1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 11 11 11 13 13 10 10 10 20 20 26 26 26 23 23 26 26 26 21 21 27 27 27 25 25 27 27 27 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 25 8 31 32 3 9 8 14 30 16 23 5 42 43 20 22 4 42 43 18 25 7 44 45 21 24 6 44 45 12 13 29 12 13 29 12 13 29 2 14 30 2 14 30 2 14 30 1 31 32 1 31 32 1 31 32 15 33 34 15 33 34 15 33 34 1 3 1 3 1 3 16 17 16 17 16 17 18 19 18 19 18 19 20 36 20 36 22 37 22 37 21 38 21 38 24 39 24 39 4 23 4 23 23 40 23 40 6 25 6 25 25 41 25 41 5 22 5 22 7 24 7 24 5 20 5 20 7 21 7 21 22.1258 -97.5308 145.2183 175.2016 -3.4149 43.5647 -79.7432 162.3173 -179.9638 -0.022 0.0385 -120.8357 121.004 0.0242 179.9482 -0.0394 120.797 -120.9966 -179.9681 -0.0292 0.0439 -120.9268 120.887 0.0213 179.9596 -0.041 120.9246 -120.8802 151.5109 -90.5544 24.6721 -89.8483 28.0863 143.3129 27.006 144.9406 -99.8328 174.3846 -64.2399 58.2689 60.9403 -177.6842 -55.1754 -58.5558 62.8198 -174.6714 -31.1509 85.7848 -150.9759 87.674 -155.3903 -32.151 -152.0992 -35.1635 88.0758 -85.4374 153.7303 38.0264 161.0803 40.248 -75.4559 42.524 -78.3083 165.9878 -16.3514 165.05 103.8762 -74.7224 -135.5148 45.8867 63.7137 -116.2931 -58.0282 121.9651 179.2304 -0.7763 90.0044 -90.0087 -148.0643 31.9226 -34.4684 145.5185 -179.9948 -0.904 0.0122 179.103 -179.994 -0.0638 -0.001 179.9293 -179.9914 0.8045 0.022 -179.1821 -179.9983 0.2032 -0.0117 -179.8102 179.9174 -0.0192 0.8046 -179.132 -0.0036 179.9854 -179.9353 0.0537 179.9143 -0.0192 -0.8682 179.1982 -0.0023 -179.902 179.7994 -0.1004 -0.0015 -179.9291 179.943 0.0154 0.0055 -179.9358 179.9473 0.006 -179.9207 -0.0033 0.0904 -179.9923 -179.9279 0.0051 -0.0289 179.9041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 17297 LenP2D= 54512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.13D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00314 0.00422 0.00499 0.00674 0.00894 0.01111 0.01296 0.01686 0.01799 0.01807 0.02101 0.02134 0.02194 0.02200 0.02205 0.02231 0.02248 0.02265 0.02275 0.02297 0.02320 0.02327 0.02345 0.02386 0.02705 0.03282 0.03558 0.03890 0.04386 0.04448 0.04856 0.05128 0.05453 0.05687 0.05869 0.06117 0.06492 0.07247 0.07594 0.07701 0.07727 0.08763 0.09068 0.09934 0.10023 0.10685 0.11393 0.11590 0.11721 0.11841 0.12026 0.13442 0.14013 0.15813 0.15974 0.15982 0.15997 0.16004 0.16014 0.16241 0.16674 0.17482 0.18721 0.21470 0.22298 0.22581 0.22585 0.23422 0.23586 0.23673 0.24236 0.24647 0.24718 0.24860 0.24969 0.25089 0.27142 0.27834 0.29266 0.29606 0.30200 0.30781 0.31324 0.32204 0.33649 0.33829 0.33878 0.33993 0.34042 0.34128 0.34144 0.34165 0.34351 0.34382 0.34527 0.34668 0.35179 0.35215 0.35420 0.35518 0.35566 0.35698 0.35778 0.36228 0.37539 0.38311 0.40052 0.41232 0.42485 0.42635 0.43574 0.45003 0.45610 0.46384 0.46606 0.47129 0.47527 0.48443 0.48888 0.49090 0.49129 0.49506 0.50198 0.52184 0.52767 0.53898 0.93971 1.20632 RFO step: Lambda=-1.53665254D-07. 1 2 3 0.00150026 0.00000173 0.00000000 0.00000175 0.00000158 0.00000158 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 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 2.82784 2.66467 2.79842 1.87165 2.34776 2.68123 2.81858 2.67417 2.81315 2.68015 2.80844 2.68664 2.81879 2.92811 2.93088 2.93084 2.08542 2.96092 2.90834 2.08810 2.87708 2.10335 2.08654 2.07673 2.87503 2.09016 2.09131 2.69964 2.67517 2.69674 2.68099 2.63031 2.06577 2.68938 2.07181 2.63814 2.06778 2.68565 2.07146 2.67091 2.66434 2.63680 2.06474 2.63810 2.06563 2.08809 2.08060 2.07860 2.08959 1.90897 1.89645 1.83702 1.83807 1.82913 1.82486 1.97118 1.80577 1.95013 1.94358 1.86788 1.92649 2.00738 1.82817 1.94996 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2.07859 2.08957 1.90905 1.89640 1.83731 1.83823 1.82898 1.82489 1.97129 1.80588 1.94990 1.94343 1.86817 1.92634 2.00712 1.82839 1.94987 1.92113 1.87123 1.88305 1.81880 1.94512 1.91253 1.97583 1.90586 1.90373 1.85273 1.87378 1.87703 1.96418 1.97141 1.91880 1.94899 1.87254 1.90823 1.92938 1.93161 1.87048 2.13226 1.91853 2.23234 2.08024 2.10177 2.10107 2.10235 2.08920 2.09050 2.04391 2.11210 2.12715 2.12645 2.08362 2.07311 2.05117 2.11906 2.11295 2.13225 2.07820 2.07271 2.22619 1.92371 2.13315 2.22643 1.92597 2.13056 2.03702 2.12635 2.11982 1.92959 2.22892 2.12436 2.03751 2.12265 2.12302 1.92637 2.23271 2.12371 1.87334 1.89471 1.90029 1.90970 1.89825 1.98441 1.87244 1.90200 1.89839 1.90065 1.89740 1.98953 0.33356 -1.77087 2.44818 3.04764 -0.08340 3.02025 0.88352 -1.22527 3.03573 -0.12371 0.19353 -1.86902 2.24550 0.11881 -3.04942 -0.19162 1.86118 -2.24493 -2.98267 0.18204 -0.27840 -2.33362 1.77107 -0.16271 3.00919 0.27095 2.32706 -1.77916 2.45138 -1.72065 0.31345 -1.72823 0.38294 2.41703 0.34404 2.45520 -1.79389 3.05547 -1.11130 1.01317 1.03234 -3.13443 -1.00996 -1.07446 1.04196 -3.11675 -0.43886 1.60603 -2.49162 1.68355 -2.55475 -0.36922 -2.52735 -0.48246 1.70307 -1.24855 2.91797 0.89505 2.97495 0.85828 -1.16463 0.93109 -1.18558 3.07469 -0.19862 2.95429 1.96844 -1.16184 -2.27827 0.87465 0.86545 -2.29173 -1.17814 1.94786 2.97938 -0.17780 1.74233 -1.34811 -2.45750 0.73525 -0.38788 2.80487 3.09708 -0.03857 -0.02893 3.11860 -3.10220 0.03725 0.02362 -3.12011 -3.05720 0.08452 0.03320 -3.10827 3.06789 -0.06578 -0.02290 3.12662 3.13391 0.01212 -0.01368 -3.13547 -0.00012 3.14119 -3.13958 0.00172 -3.12948 -0.01347 0.01199 3.12800 -0.00839 3.13744 3.12531 -0.01205 0.00335 -3.11347 3.12821 0.01139 -0.01207 3.10143 -3.13203 -0.01853 -3.12949 -0.01722 0.01239 3.12466 3.13713 0.02892 -0.00870 -3.11691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000016 0.005377 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.635802e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 24 24 26 26 27 27 11 13 10 35 13 20 26 23 26 21 27 25 27 9 10 11 28 12 13 29 14 30 31 32 15 33 34 16 17 18 19 20 36 22 37 21 38 24 39 23 25 23 40 25 41 42 43 44 45 1.4964 1.4101 1.4809 0.9904 1.2424 1.4188 1.4915 1.4151 1.4887 1.4183 1.4862 1.4217 1.4916 1.5495 1.551 1.5509 1.1036 1.5669 1.539 1.105 1.5225 1.113 1.1041 1.099 1.5214 1.1061 1.1067 1.4286 1.4156 1.4271 1.4187 1.3919 1.0932 1.4232 1.0964 1.396 1.0942 1.4212 1.0962 1.4134 1.4099 1.3953 1.0926 1.396 1.0931 1.105 1.101 1.0999 1.1058 -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 = 0.0001|-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 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 11 10 20 23 21 25 9 9 9 10 10 11 8 8 8 12 12 13 2 2 2 8 8 14 1 1 1 8 8 31 9 9 9 15 15 33 1 1 3 10 10 16 12 12 18 14 14 20 14 14 22 15 15 21 15 15 24 4 4 16 6 6 18 17 17 23 5 5 20 19 19 25 7 7 21 4 4 4 5 5 42 6 6 6 7 7 44 1 2 4 5 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 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 26 26 26 27 27 27 27 27 27 13 35 26 26 27 27 10 11 28 11 28 28 12 13 29 13 29 29 8 14 30 14 30 30 8 31 32 31 32 32 15 33 34 33 34 34 3 9 9 16 17 17 18 19 19 20 36 36 22 37 37 21 38 38 24 39 39 16 23 23 18 25 25 23 40 40 20 22 22 25 41 41 21 24 24 5 42 43 42 43 43 7 44 45 44 45 45 109.3758 108.6586 105.2533 105.3137 104.8013 104.5565 112.9401 103.4627 111.7341 111.3592 107.0216 110.3799 115.0141 104.7462 111.7243 110.0786 107.2018 107.8886 104.2042 111.4577 109.5886 113.1881 109.1997 109.079 106.1481 107.3602 107.5503 112.5408 112.9594 109.9326 111.6669 107.2681 109.3463 110.5393 110.6889 107.1702 122.1741 109.9245 127.8982 119.1718 120.4376 120.3844 120.4565 119.6994 119.7784 117.107 121.0141 121.8779 121.8328 119.3885 118.7785 117.5231 121.4123 121.0646 122.1689 119.0721 118.7575 127.553 110.2197 122.219 127.5675 110.3512 122.0681 116.716 121.8273 121.4567 110.5577 127.707 121.7169 116.737 121.6156 121.6469 110.3678 127.9233 121.6861 107.3275 108.5492 108.8771 109.4264 108.7609 113.7076 107.2783 108.9797 108.7743 108.8986 108.7112 113.9898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 35 35 35 26 26 20 20 20 26 26 23 23 23 27 27 21 21 21 27 27 25 25 25 10 10 10 11 11 11 28 28 28 9 9 9 11 11 11 28 28 28 9 9 9 10 10 10 28 28 28 8 8 8 13 13 13 29 29 29 8 8 12 12 29 29 2 2 8 8 30 30 9 9 33 33 34 34 10 10 17 17 10 10 16 16 12 12 19 19 12 12 18 18 14 14 36 36 14 14 37 37 15 15 38 38 15 15 39 39 4 4 16 16 6 6 18 18 17 17 40 40 19 19 41 1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 11 11 11 13 13 10 10 10 20 20 26 26 26 23 23 26 26 26 21 21 27 27 27 25 25 27 27 27 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 8 31 32 3 9 8 14 30 16 23 5 42 43 20 22 4 42 43 18 25 7 44 45 21 24 6 44 45 12 13 29 12 13 29 12 13 29 2 14 30 2 14 30 2 14 30 1 31 32 1 31 32 1 31 32 15 33 34 15 33 34 15 33 34 1 3 1 3 1 3 16 17 16 17 16 17 18 19 18 19 18 19 20 36 20 36 22 37 22 37 21 38 21 38 24 39 24 39 4 23 4 23 23 40 23 40 6 25 6 25 25 41 25 41 5 22 5 22 7 24 7 24 5 20 5 20 7 21 7 19.1465 -101.4276 140.3112 174.6195 -4.7783 173.0112 50.6058 -70.2356 173.8716 -7.1694 11.2269 -106.9495 128.7908 6.9041 -174.6513 -11.1234 106.4828 -128.7631 -170.8709 10.4372 -15.9567 -133.7111 101.4674 -9.3209 172.411 15.526 133.3333 -101.9392 140.4946 -98.5372 18.0004 -98.9756 21.9925 138.5302 19.7697 140.7378 -102.7245 175.0504 -63.6886 58.0273 59.1398 -179.5993 -57.8833 -61.5761 59.6848 -178.5992 -25.1996 91.962 -142.8193 96.3985 -146.4399 -21.2212 -144.8773 -27.7157 97.503 -71.4883 167.2574 51.3582 170.5023 49.2479 -66.6512 53.4039 -67.8505 176.2503 -11.4137 169.2323 112.7629 -66.591 -130.5669 50.0791 49.5254 -131.379 -67.5518 111.5438 170.6645 -10.2399 99.6931 -77.3533 -140.9702 41.9834 -22.3845 160.5692 177.4288 -2.2095 -1.6673 178.6944 -177.7234 2.1459 1.3611 -178.7696 -175.1461 4.8943 1.8979 -178.0617 175.749 -3.7905 -1.3176 179.143 179.5451 0.6997 -0.8199 -179.6653 -0.0081 179.9693 -179.8781 0.0992 -179.3097 -0.7569 0.65 179.2028 -0.4756 179.7641 179.0652 -0.6951 0.1827 -178.3707 179.2072 0.6538 -0.6958 177.6987 -179.4723 -1.0778 -179.2776 -0.9896 0.745 179.0329 179.7547 1.6628 -0.4851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.20979999999975 AuxInfo=1/0/N:19,17,24,22,12,18,16,11,27,26,15,14,9,8,25,23,21,20,10,13,2,3,1,7,5,6,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:45OOO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s1s8;s9;s1s3s9;s10;s12;s14;s14;s15;s15;s4s16;s6s18;s17;s5s20s22;s19;s7s21s24;s4s5;s6s7;s8;s9;s10;s11;s11;s12;s12;s2;s16;s17;s18;s19;s22;s24;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.844000 0.000000 2.291439 5.368244 0.000000 7.602015 5.276609 7.895579 0.000000 8.265504 6.197053 8.060063 2.409993 0.000000 7.581357 6.626253 7.890134 3.775585 5.735129 0.000000 8.587895 7.998076 8.252525 4.217677 5.282147 2.409933 0.000000 2.344663 2.420050 3.540528 5.337268 6.321183 5.534502 6.713942 0.000000 2.357677 3.769457 2.429876 5.692520 6.333464 5.629789 6.324150 1.525047 0.000000 3.123784 1.428093 4.178137 4.937351 5.596654 6.159704 7.208382 1.531312 2.522143 0.000000 1.431816 2.913215 3.464254 6.788101 7.802491 6.685515 8.013997 1.515781 2.371935 2.510571 0.000000 3.285272 4.928988 3.122742 5.973397 6.871390 4.937323 5.596611 2.541267 1.522243 3.829996 3.184121 0.000000 1.367230 4.287546 1.221813 7.104819 7.549045 7.086375 7.746666 2.361934 1.507733 3.164004 2.289990 2.478311 0.000000 4.400888 2.394858 4.896910 3.653214 4.084889 5.544285 6.288032 2.527468 3.050882 1.512404 3.863502 4.166700 4.057287 0.000000 4.651178 5.386910 4.380027 4.982242 5.985849 3.657331 4.090108 3.286527 2.510333 4.318928 4.321963 1.507137 3.801798 4.152039 0.000000 5.277692 2.978805 5.853049 2.441170 3.574263 4.401719 5.329701 3.051378 3.663346 2.499660 4.477805 4.362169 4.942271 1.387129 3.938285 0.000000 5.035266 3.437705 5.039463 4.104901 3.668986 6.455811 6.750847 3.605207 3.706329 2.505862 4.839228 4.901670 4.488355 1.396191 4.863249 2.434745 0.000000 5.290573 5.256516 5.504389 4.342123 5.858227 2.441218 3.574236 3.509627 3.324127 4.482386 4.589644 2.499581 4.718675 4.239213 1.389574 3.608890 5.195387 0.000000 5.567749 6.376091 4.741607 5.193153 5.745300 4.104915 3.669054 4.377736 3.329120 5.174025 5.474136 2.505755 4.479277 4.727854 1.398706 4.559714 5.089786 2.434651 0.000000 6.502683 4.245692 6.763292 1.360945 2.273418 4.358637 4.812864 4.335459 4.672855 3.749153 5.805617 5.225944 5.994980 2.358235 4.484904 1.379772 2.752890 4.135873 4.753243 0.000000 6.610572 6.160572 6.670415 3.849323 5.440844 1.360855 2.273403 4.707736 4.519400 5.441010 5.898588 3.749172 5.962646 4.866100 2.362837 3.961763 5.688054 1.379811 2.752995 4.045315 0.000000 6.341135 4.611520 6.110647 3.574228 2.441153 6.422397 6.346244 4.772112 4.739941 3.794545 6.117219 5.706721 5.662757 2.417451 5.331974 2.828208 1.396817 5.583381 5.280258 2.407360 5.748782 0.000000 6.949650 4.904809 6.873266 2.273440 1.360824 5.444193 5.379352 5.034583 5.122272 4.245314 6.492883 5.822151 6.297450 2.732986 5.138111 2.407521 2.375701 5.092760 5.103156 1.376134 4.980682 1.379775 0.000000 6.862178 7.153498 6.096216 4.795681 5.334711 3.574157 2.441111 5.410183 4.559648 6.044988 6.631849 3.794529 5.810317 5.319441 2.421961 4.860024 5.618047 2.828128 1.396928 4.689561 2.407393 5.480005 5.010984 0.000000 7.279561 7.029036 6.916209 4.103000 5.172264 2.273386 1.360920 5.514625 5.016363 6.132585 6.778152 4.245172 6.414428 5.357529 2.738111 4.566339 5.880292 2.407382 2.375685 4.329286 1.376100 5.700197 4.940206 1.379703 0.000000 8.590248 6.347262 8.602811 1.442316 1.442119 4.760248 4.514495 6.436395 6.596028 5.902757 7.926059 6.915879 7.957299 4.463753 5.859220 3.521137 4.482401 5.415724 5.754226 2.163722 4.773589 3.521015 2.163586 5.162591 4.635201 0.000000 8.720434 7.743377 8.758376 3.963320 5.599745 1.442339 1.442103 6.685546 6.604551 7.187214 7.930446 5.902783 8.076358 6.351025 4.468693 5.195103 7.041700 3.521218 4.482502 4.781637 2.163737 6.734653 5.639103 3.521004 2.163677 4.549271 0.000000 3.244493 2.660092 4.455612 4.846443 6.217264 4.659709 6.121400 1.093331 2.209901 2.158471 2.129152 2.656342 3.290930 2.793460 3.040247 2.788662 4.071919 2.835757 4.288731 4.068123 3.998424 5.057219 5.021000 5.151136 4.998523 6.086339 5.906366 0.000000 3.157361 3.994909 2.667060 5.240466 5.519864 5.681909 6.030571 2.196837 1.094466 2.592393 3.286133 2.167936 2.112386 2.630161 2.648459 3.357612 2.939416 3.561920 3.058100 4.137723 4.523703 3.847467 4.340289 4.180802 4.774409 5.952841 6.471416 2.847625 0.000000 2.854468 2.024827 3.734722 5.783406 6.078394 7.140724 8.009071 2.168493 2.755763 1.096923 2.720961 4.240575 2.905416 2.146657 4.930333 3.401689 2.564185 5.326626 5.647901 4.504770 6.321542 3.959516 4.721434 6.618885 6.890040 6.596062 8.114804 3.066878 2.715368 0.000000 2.052353 3.731693 3.940510 7.196611 8.435863 6.513378 7.988556 2.176436 2.848369 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5.135857 6.201768 2.816379 2.197414 4.293758 3.185002 1.106676 2.836192 4.802567 2.174641 5.030509 5.576428 2.678986 3.440447 5.921520 4.062037 6.436048 6.551971 4.648362 4.855967 7.632696 6.345611 2.693438 3.084299 4.794112 2.899979 4.266442 1.780682 0.000000 4.807063 0.990432 6.320688 5.272075 6.180969 6.959909 7.705211 3.269091 4.573634 2.027900 3.795037 5.774916 5.229458 2.597132 5.898558 3.060101 3.578299 5.904124 6.449411 4.232312 6.413213 4.670166 4.904987 6.957932 6.902679 6.431759 7.550331 3.470191 4.629708 2.455085 4.556621 3.279309 6.671462 6.021623 0.000000 5.541530 2.763152 6.541556 2.840834 4.500985 4.035272 4.805652 3.128498 4.103866 2.762307 4.388819 4.561020 5.439925 2.201172 3.954406 1.093159 3.462554 3.522336 4.449953 2.177039 3.616471 3.982211 3.453248 4.566509 4.140024 4.225520 4.554191 2.501005 4.129145 3.825456 4.754347 4.579051 5.572697 4.864551 2.997284 0.000000 4.902273 3.931186 4.829465 5.278600 4.677218 7.415689 7.106028 3.793182 3.702777 2.748602 4.864157 4.952650 4.330271 2.174697 5.049541 3.456509 1.096356 5.867239 4.809735 3.875424 6.323559 2.174786 3.394074 5.411888 6.115912 5.685066 7.707325 4.458049 2.848974 2.349682 5.856505 5.016864 5.328341 5.808692 3.865394 4.363976 0.000000 5.205914 5.076511 5.798238 5.221574 6.759217 2.831584 4.496698 3.522361 3.684992 4.648345 4.331445 2.795758 4.884823 4.713711 2.204881 4.206496 5.762660 1.094222 3.462296 4.905094 2.173188 6.323544 5.910647 3.978449 3.447527 6.301355 4.203925 2.617456 4.282332 5.565662 3.960692 5.154720 3.716093 2.476473 5.861794 3.699681 6.404779 0.000000 5.571101 6.268148 4.492539 5.443984 5.235069 5.276242 4.683923 4.420543 3.259714 4.941573 5.643877 2.730463 4.324703 4.363252 2.173867 4.611020 4.229414 3.449822 1.096172 4.656710 3.873216 4.327380 4.517349 2.172635 3.393047 5.639783 5.675430 4.497969 2.697953 5.254776 6.000835 6.536305 2.557019 3.763985 6.778025 5.163827 4.548847 4.364925 0.000000 7.190079 5.784729 6.772225 4.497426 2.837271 7.375310 6.295671 5.685468 5.445422 4.753792 7.030816 6.219141 6.393514 3.475922 5.736593 3.981647 2.204368 6.451696 4.942564 3.448400 6.391264 1.092615 2.175310 4.914806 5.677468 4.221002 7.175403 6.001523 4.438969 4.729960 7.894102 7.289511 6.509972 7.210972 5.556007 5.074730 2.527384 7.269545 4.713303 0.000000 7.715841 7.308097 6.953330 4.296234 3.909430 4.498740 2.849756 6.001773 5.300918 6.210869 7.442905 4.742392 6.619318 5.127673 3.479149 4.763108 4.951604 3.977492 2.200754 4.116739 3.447056 4.360292 3.885031 1.093085 2.178308 3.993849 4.224944 5.737287 4.707881 6.748944 7.753536 8.221317 4.858613 5.606262 7.620364 5.338518 5.642474 5.071362 2.521777 4.692540 0.000000 9.174257 7.198917 9.096255 2.119952 2.128671 4.382714 2.562556 6.929613 6.940449 6.604122 8.459230 6.793547 8.428994 5.206798 5.430768 4.228017 5.202481 5.221570 4.691099 2.952853 4.157016 4.239358 2.954366 3.497572 3.144255 1.104971 3.360554 6.439663 6.386244 7.333678 8.829105 8.922869 7.334153 7.496894 7.171139 4.711142 6.213922 6.109308 5.309062 4.724194 3.306597 0.000000 9.852997 7.206405 10.047236 2.121201 2.117214 5.504958 4.169978 7.537560 7.835677 6.881359 9.019411 7.978601 9.283735 5.452553 6.745826 4.432054 5.437023 6.458976 6.160984 3.111088 5.481956 4.427998 3.105524 5.148946 4.746713 1.101009 4.504131 7.081673 7.269690 7.580009 9.479234 9.274689 8.631964 8.649230 6.939986 4.896066 6.457299 7.203729 6.737490 4.884572 5.019192 1.847020 0.000000 9.764135 8.271113 10.001371 4.417124 6.020660 2.117043 2.120781 7.592610 7.732165 7.969280 8.820729 6.932496 9.212161 7.118589 5.494270 5.887405 7.781761 4.461729 5.473652 5.382783 3.130608 7.411693 6.230601 4.462037 3.131291 4.765370 1.099945 6.669727 7.729122 8.972104 8.675486 9.438099 7.574302 7.104556 8.595726 5.602202 8.791069 4.908314 6.497138 8.181603 4.921391 4.085680 5.201600 0.000000 8.939769 6.863878 9.378168 2.710665 4.664262 2.118769 2.122725 6.593507 6.960885 6.674563 7.902265 6.519117 8.484679 5.718445 5.133312 4.375436 6.414611 4.162724 5.124585 3.802545 2.899366 6.045571 4.788625 4.179996 2.905687 3.343195 1.105765 5.710077 6.874049 7.686141 7.923204 8.370461 7.305383 6.796519 7.050306 4.113691 7.478348 4.642521 6.131075 6.888277 4.678800 3.018850 3.746455 1.849760 0.000000 0.2977127 0.1538052 0.1280990 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= 293 294 295 295 295 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 17318 LenP2D= 54719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.86D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 291 291 291 296 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1297.36465968091 -1297.34651623697 0.018143443940 -1297.64680321087 -0.300286973893 -1297.59858406337 0.048219147501 -1297.76207423703 -0.163490173668 -1297.77406110189 -0.011986864852 -1297.77544371589 -0.001382614006 -1297.77577402874 -0.000330312844 -1297.77578806590 -0.000014037166 -1297.77586060993 -0.000072544032 -1297.77586530395 -0.000004694011 -1297.77586285553 0.000002448415 -1297.77586620018 -0.000003344653 -1297.77586627891 -0.000000078722 -1297.77586628057 -0.000000001660 -1297.77586628074 -0.000000000177 -1297.77586628076 -0.000000000016 -1297.77586628075 0.000000000012 -1297.77586628 18 1.294472705158e+03 -8.206821467835e+03 3.027971480422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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. -2.05344950e+00 -1.71821143e-01 -1.16895007e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 1 1 0.039440890 0.000399867 0.004848129 0.021902800 0.019586616 -0.016937543 0.017700185 -0.007325561 0.029149958 -0.017821050 -0.005728162 -0.011483521 -0.019351705 0.007330584 0.008843773 -0.010087358 0.001516437 -0.018452776 -0.023602081 0.001072564 0.001993858 -0.004999202 0.007811404 0.000095753 -0.000505136 0.004312162 -0.005585183 -0.011456680 -0.002901922 0.009825857 -0.000030762 -0.002834115 -0.025590275 -0.006412169 -0.017021064 0.006997189 -0.014440072 -0.000808167 0.005227089 0.029793684 -0.005369386 0.006867753 0.025105789 -0.005013151 0.005655775 -0.011103533 -0.002208902 -0.009223698 0.002336805 0.001157048 0.003846696 -0.004929579 0.000566731 -0.012107026 0.001635132 0.000341718 0.005578988 0.040478228 -0.013858393 -0.017751349 0.042224985 -0.000837551 -0.001223358 0.001836975 0.007983906 0.013185259 0.038687087 0.009060834 0.021819053 -0.003742892 -0.000363976 0.014384220 0.025577794 -0.004033708 0.036397071 -0.075157068 0.004748191 -0.003689544 -0.066317480 0.006497134 -0.034689634 -0.009595174 -0.000802525 -0.001913973 -0.005510615 0.000582557 0.002740597 0.004600912 0.001962510 0.001888360 -0.000775670 -0.006562284 -0.004857227 0.001905654 0.005422724 -0.000963768 0.003020451 0.000300890 0.005831576 0.003592203 0.000885223 -0.006832608 -0.009907020 -0.003756164 -0.013969051 -0.000814376 -0.004162760 -0.005502042 0.005749116 0.000473130 0.000984264 0.003085650 -0.000954660 -0.005893090 0.004362505 -0.001041063 0.003400806 -0.002267288 0.003462906 0.005213685 -0.004740257 -0.000551581 0.004820039 -0.003096744 -0.005623348 0.003537236 -0.002055460 0.005889382 -0.003600589 -0.002540845 -0.006510263 -0.001931560 -0.001776629 0.006904188 -0.000935170 0.075157068 0.015053071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1297.83476461574 -1297.83478583236 -0.000021216621 -1297.83478534291 0.000000489449 -1297.83478601814 -0.000000675234 -1297.83478606217 -0.000000044022 -1297.83478607779 -0.000000015620 -1297.83478607912 -0.000000001337 -1297.83478607916 -0.000000000035 -1297.83478607924 -0.000000000086 -1297.83478608 9 1.291899437922e+03 -8.196996696067e+03 3.025119115639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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 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AuxInfo=1/0/N:19,17,24,22,12,18,16,11,27,26,15,14,9,8,25,23,21,20,10,13,2,3,1,7,5,6,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:45OOO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s1s8;s9;s1s3s9;s10;s12;s14;s14;s15;s15;s4s16;s6s18;s17;s5s20s22;s19;s7s21s24;s4s5;s6s7;s8;s9;s10;s11;s11;s12;s12;s2;s16;s17;s18;s19;s22;s24;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000168715 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H18O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:19,17,24,22,12,18,16,11,27,26,15,14,9,8,25,23,21,20,10,13,2,3,1,7,5,6,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:45OOO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s1s8;s9;s1s3s9;s10;s12;s14;s14;s15;s15;s4s16;s6s18;s17;s5s20s22;s19;s7s21s24;s4s5;s6s7;s8;s9;s10;s11;s11;s12;s12;s2;s16;s17;s18;s19;s22;s24;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13035.inp" -scrdir="/scratch/" chk=000168715-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 000168715 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 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 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 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 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 (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| 0.000317 0.000086 0.052917 0.014782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.658634e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2582.1432869120 306 720 306 97 97 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 45 45 45 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 0 352.20979999999975 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1.550932 2.434190 2.561839 0.000000 3.460269 4.962625 3.169627 6.138315 6.783228 5.078185 5.729875 2.628520 1.566852 3.888245 3.402965 0.000000 1.410083 4.459563 1.242381 7.473710 7.816584 7.294520 7.919104 2.446126 1.539030 3.371517 2.372284 2.545461 0.000000 4.601954 2.482021 5.202937 3.767949 4.197945 5.598876 5.753582 2.565725 3.132252 1.522486 3.931991 4.156374 4.275225 0.000000 4.768446 5.204746 4.536755 4.976269 5.728782 3.773353 4.211598 3.234098 2.555372 4.191408 4.396829 1.521399 3.896075 3.953502 0.000000 5.548839 2.973917 6.243636 2.521483 3.646610 4.483038 4.718914 3.199454 3.894771 2.545418 4.619885 4.494409 5.251049 1.428588 3.862587 0.000000 5.210871 3.653651 5.299834 4.183311 3.758918 6.479019 6.140047 3.595082 3.671027 2.550636 4.894720 4.730414 4.642591 1.415641 4.531004 2.467940 0.000000 5.433499 5.210059 5.678206 4.576230 5.887307 2.524840 3.651070 3.602618 3.493926 4.549068 4.702586 2.559715 4.860022 4.306927 1.427053 3.778239 5.172858 0.000000 5.658053 5.913732 4.990965 4.716666 4.931434 4.181098 3.765500 4.144973 3.272458 4.740012 5.452995 2.542876 4.576109 4.109351 1.418721 4.045216 4.272017 2.461759 0.000000 6.755052 4.305456 7.132847 1.418843 2.324836 4.440969 4.019169 4.452334 4.855641 3.802744 5.936412 5.258478 6.270608 2.406313 4.325840 1.391900 2.779130 4.248799 4.091276 0.000000 6.703341 5.879163 6.884917 3.787972 5.233756 1.418275 2.324736 4.663815 4.637066 5.300543 5.901842 3.817460 6.093072 4.700442 2.413849 3.827673 5.465017 1.396045 2.777086 3.870548 0.000000 6.535119 4.851123 6.379762 3.646416 2.522868 6.466227 5.631102 4.801149 4.737712 3.871184 6.204440 5.510342 5.828497 2.480862 4.974912 2.889092 1.423157 5.559785 4.358863 2.453209 5.520102 0.000000 7.175748 5.076540 7.192157 2.323139 1.415108 5.504145 4.550919 5.109858 5.209639 4.319342 6.607745 5.709947 6.516449 2.797467 4.846584 2.456174 2.399549 5.114254 4.241209 1.413386 4.761900 1.395337 0.000000 6.933022 6.552104 6.381490 3.990721 4.169080 3.645120 2.531759 5.145092 4.531368 5.514978 6.559610 3.865822 5.921147 4.574148 2.485864 4.140697 4.678008 2.884480 1.421185 3.745027 2.450397 4.363045 3.860045 0.000000 7.347134 6.495623 7.180509 3.438886 4.344153 2.321678 1.421709 5.320852 5.055926 5.725475 6.709811 4.323781 6.535580 4.815065 2.804993 3.998125 5.235621 2.454960 2.398717 3.597507 1.409908 4.959162 4.135352 1.396024 0.000000 8.934854 6.584853 9.029618 1.491527 1.488654 4.803034 3.407409 6.650233 6.835881 6.102836 8.164844 6.927572 8.296172 4.660856 5.687820 3.676884 4.648950 5.492668 5.063759 2.313284 4.574266 3.677085 2.308972 4.080018 3.774187 0.000000 8.827306 7.239572 9.096727 3.435962 5.126683 1.486161 1.491641 6.599056 6.773229 6.903399 7.883512 6.098738 8.278309 6.021526 4.655922 4.794358 6.693309 3.666929 4.639353 4.311347 2.301547 6.365123 5.206402 3.673705 2.304832 3.937647 0.000000 3.331346 2.595786 4.524527 5.008499 6.254418 4.655877 5.825786 1.103558 2.210238 2.150664 2.194379 2.682412 3.339239 2.774771 2.886025 2.874923 4.005458 2.827554 3.959939 4.115063 3.837113 5.019860 5.022669 4.781497 4.686035 6.216097 5.708376 0.000000 3.200175 4.052350 2.778802 5.605097 5.709415 6.030287 6.179163 2.211189 1.104974 2.621815 3.321044 2.167957 2.152745 2.717191 2.713402 3.632905 2.863743 3.826993 2.926049 4.378180 4.737202 3.833431 4.461340 4.109950 4.849973 6.259668 6.732132 2.858568 0.000000 3.083579 2.130027 4.060609 5.909451 6.211440 7.216408 7.669430 2.186259 2.812064 1.113042 2.781451 4.322154 3.150441 2.159781 4.852397 3.452829 2.616753 5.431521 5.275572 4.564122 6.239953 4.038264 4.797986 6.154624 6.554496 6.807560 7.898473 3.074704 2.698751 0.000000 2.108186 3.578348 4.052887 7.404857 8.576187 6.568576 8.009603 2.222036 2.977908 3.468171 1.104147 3.466743 2.949003 4.723085 4.461101 5.170015 5.786422 4.556260 5.696314 6.473753 5.819457 7.022367 7.278773 6.789422 6.799412 8.619950 7.821784 2.409323 4.010827 3.847474 0.000000 2.106844 2.437500 4.322355 7.304662 8.279904 7.410611 8.614667 2.223242 3.346904 2.619108 1.098958 4.454739 3.206620 4.120360 5.342553 4.847451 5.100134 5.552308 6.340800 6.214485 6.652666 6.464120 6.900250 7.365054 7.459804 8.505386 8.478715 2.820563 4.068170 2.706721 1.803937 0.000000 3.818474 5.887507 2.823441 6.923629 7.290034 5.856396 6.252739 3.533376 2.169631 4.702091 4.143799 1.106068 2.661827 4.927484 2.172289 5.387067 5.252128 3.390762 2.741957 6.026604 4.541206 5.954281 6.280020 4.138019 4.838383 7.550440 6.796272 3.751718 2.515199 4.944474 4.230155 5.205151 0.000000 3.382403 5.116014 3.543458 6.706037 7.631787 5.135857 6.201769 2.816379 2.197414 4.293758 3.185002 1.106676 2.836193 4.802567 2.174642 5.030510 5.576429 2.678986 3.440447 5.921520 4.062037 6.436049 6.551972 4.648362 4.855967 7.632696 6.345611 2.693438 3.084300 4.794112 2.899979 4.266442 1.780682 0.000000 4.807063 0.990432 6.320688 5.272076 6.180968 6.959909 7.705211 3.269090 4.573634 2.027899 3.795038 5.774915 5.229457 2.597132 5.898558 3.060101 3.578299 5.904124 6.449411 4.232312 6.413212 4.670166 4.904987 6.957931 6.902678 6.431759 7.550331 3.470190 4.629707 2.455085 4.556621 3.279308 6.671462 6.021623 0.000000 5.541531 2.763152 6.541558 2.840835 4.500984 4.035272 4.805652 3.128498 4.103867 2.762307 4.388820 4.561021 5.439925 2.201172 3.954407 1.093159 3.462555 3.522336 4.449953 2.177038 3.616471 3.982212 3.453248 4.566509 4.140024 4.225520 4.554191 2.501004 4.129145 3.825456 4.754348 4.579051 5.572698 4.864552 2.997284 0.000000 4.902274 3.931187 4.829465 5.278601 4.677217 7.415690 7.106029 3.793183 3.702778 2.748602 4.864158 4.952650 4.330271 2.174697 5.049541 3.456509 1.096356 5.867240 4.809735 3.875425 6.323559 2.174787 3.394074 5.411888 6.115913 5.685066 7.707325 4.458049 2.848974 2.349683 5.856506 5.016864 5.328342 5.808693 3.865394 4.363977 0.000000 5.205915 5.076511 5.798239 5.221574 6.759216 2.831583 4.496699 3.522362 3.684992 4.648346 4.331446 2.795758 4.884823 4.713711 2.204881 4.206497 5.762661 1.094223 3.462296 4.905094 2.173188 6.323545 5.910648 3.978449 3.447527 6.301356 4.203925 2.617456 4.282332 5.565662 3.960692 5.154721 3.716093 2.476474 5.861794 3.699681 6.404780 0.000000 5.571101 6.268147 4.492539 5.443983 5.235068 5.276242 4.683923 4.420543 3.259714 4.941573 5.643877 2.730463 4.324703 4.363251 2.173867 4.611019 4.229414 3.449822 1.096172 4.656709 3.873216 4.327380 4.517349 2.172635 3.393046 5.639783 5.675429 4.497969 2.697953 5.254776 6.000835 6.536305 2.557019 3.763985 6.778024 5.163827 4.548847 4.364926 0.000000 7.190079 5.784729 6.772226 4.497426 2.837271 7.375310 6.295671 5.685468 5.445423 4.753793 7.030816 6.219141 6.393513 3.475923 5.736593 3.981646 2.204368 6.451696 4.942564 3.448401 6.391263 1.092615 2.175310 4.914806 5.677468 4.221002 7.175403 6.001523 4.438968 4.729960 7.894103 7.289511 6.509972 7.210973 5.556007 5.074731 2.527384 7.269546 4.713302 0.000000 7.715841 7.308096 6.953331 4.296234 3.909430 4.498740 2.849756 6.001773 5.300918 6.210869 7.442906 4.742392 6.619318 5.127673 3.479149 4.763107 4.951604 3.977491 2.200755 4.116738 3.447056 4.360292 3.885031 1.093085 2.178307 3.993848 4.224943 5.737287 4.707881 6.748943 7.753536 8.221317 4.858613 5.606262 7.620364 5.338518 5.642474 5.071363 2.521777 4.692540 0.000000 9.174258 7.198917 9.096256 2.119951 2.128671 4.382715 2.562556 6.929613 6.940449 6.604123 8.459231 6.793547 8.428994 5.206799 5.430768 4.228017 5.202482 5.221570 4.691099 2.952853 4.157016 4.239358 2.954366 3.497572 3.144255 1.104970 3.360555 6.439664 6.386244 7.333678 8.829106 8.922870 7.334154 7.496895 7.171139 4.711143 6.213922 6.109308 5.309062 4.724194 3.306597 0.000000 9.852998 7.206405 10.047237 2.121202 2.117214 5.504958 4.169978 7.537560 7.835677 6.881360 9.019412 7.978601 9.283735 5.452554 6.745826 4.432054 5.437024 6.458977 6.160985 3.111088 5.481957 4.427998 3.105525 5.148947 4.746713 1.101009 4.504132 7.081673 7.269690 7.580009 9.479235 9.274689 8.631965 8.649231 6.939986 4.896066 6.457299 7.203730 6.737490 4.884572 5.019192 1.847020 0.000000 9.764136 8.271113 10.001372 4.417124 6.020660 2.117043 2.120782 7.592610 7.732165 7.969281 8.820730 6.932497 9.212162 7.118590 5.494271 5.887405 7.781762 4.461730 5.473653 5.382783 3.130609 7.411694 6.230602 4.462037 3.131292 4.765371 1.099946 6.669727 7.729122 8.972104 8.675487 9.438099 7.574302 7.104556 8.595726 5.602203 8.791070 4.908315 6.497138 8.181604 4.921391 4.085681 5.201600 0.000000 8.939769 6.863878 9.378169 2.710665 4.664261 2.118769 2.122724 6.593507 6.960885 6.674563 7.902265 6.519117 8.484679 5.718445 5.133312 4.375437 6.414611 4.162724 5.124585 3.802544 2.899366 6.045571 4.788625 4.179996 2.905687 3.343195 1.105765 5.710076 6.874049 7.686141 7.923205 8.370461 7.305383 6.796519 7.050306 4.113691 7.478348 4.642521 6.131074 6.888277 4.678799 3.018850 3.746455 1.849760 0.000000 C20H18O7 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 0 352.20979999999975 AuxInfo=1/0/N:19,17,24,22,12,18,16,11,27,26,15,14,9,8,25,23,21,20,10,13,2,3,1,7,5,6,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:45OOO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s1s8;s9;s1s3s9;s10;s12;s14;s14;s15;s15;s4s16;s6s18;s17;s5s20s22;s19;s7s21s24;s4s5;s6s7;s8;s9;s10;s11;s11;s12;s12;s2;s16;s17;s18;s19;s22;s24;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2977127 0.1538052 0.1280990 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= 19701 NPrTT= 102096 LenC2= 17318 LenP2D= 54719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.86D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 290 292 292 292 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1297.46305097205 -1297.40345094564 0.059600026408 -1297.70280305043 -0.299352104784 -1297.62935304635 0.073450004080 -1297.81752008060 -0.188167034258 -1297.83248979621 -0.014969715603 -1297.83436977411 -0.001879977903 -1297.83485863226 -0.000488858151 -1297.83488463468 -0.000026002414 -1297.83477298675 0.000111647926 -1297.83477589476 -0.000002908013 -1297.83477462515 0.000001269610 -1297.83477880267 -0.000004177512 -1297.83477898917 -0.000000186504 -1297.83477900253 -0.000000013356 -1297.83477900302 -0.000000000492 -1297.83477900317 -0.000000000151 -1297.83477900321 -0.000000000035 -1297.83477900 18 1.291899552086e+03 -8.196996355420e+03 3.025118737419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 939524096 MDV= 939330955 LenX= 939330955 LenY= 939236878 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 5.94D+02 1.12D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 2.41D+02 2.16D+00. 135 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 1.15D+00 7.16D-02. 135 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 9.81D-04 2.96D-03. 107 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 1.78D-07 2.18D-05. 15 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 1.54D-11 3.73D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 5.57D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 665 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.829 1.618 163.361 6.792 -19.461 203.068 562.144 3.048 263.259 16.498 -80.583 470.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10212.800S Fri Sep 8 17:13:18 2017 -18.82344 -18.82206 -18.81935 -18.81722 -18.80309 -18.77575 -18.75885 -10.02519 -10.02452 -10.02236 -9.98287 -9.98257 -9.97732 -9.97629 -9.97372 -9.95860 -9.93338 -9.93036 -9.92897 -9.92823 -9.92821 -9.92585 -9.92430 -9.92423 -9.92266 -9.92026 -9.91567 -1.03947 -1.03481 -1.00342 -0.95662 -0.95155 -0.94405 -0.93746 -0.80352 -0.79885 -0.76569 -0.72643 -0.70912 -0.70130 -0.69673 -0.68092 -0.64895 -0.63686 -0.61690 -0.60134 -0.57993 -0.57431 -0.56930 -0.55252 -0.53768 -0.50763 -0.48742 -0.48457 -0.47764 -0.47559 -0.47332 -0.47002 -0.46334 -0.45670 -0.45283 -0.43957 -0.43477 -0.41363 -0.41208 -0.40834 -0.40598 -0.39375 -0.38639 -0.38224 -0.37681 -0.37522 -0.36611 -0.36249 -0.35895 -0.35639 -0.34959 -0.33630 -0.33465 -0.33164 -0.32761 -0.32469 -0.32187 -0.31721 -0.31390 -0.31058 -0.30147 -0.29229 -0.28694 -0.27694 -0.25247 -0.24431 -0.23175 -0.22874 -0.22245 -0.19734 -0.19126 -0.05670 -0.05272 -0.04907 -0.04600 -0.03360 0.01163 0.02009 0.03175 0.03437 0.04388 0.04784 0.05604 0.05874 0.07637 0.08061 0.08558 0.09021 0.09209 0.09811 0.10160 0.10802 0.11299 0.11492 0.12064 0.12342 0.13268 0.13516 0.13999 0.14444 0.15165 0.15779 0.16215 0.16627 0.17000 0.17156 0.17878 0.18171 0.18429 0.19093 0.19565 0.20432 0.21026 0.21505 0.21840 0.22644 0.22999 0.23638 0.24393 0.24705 0.25848 0.26204 0.27334 0.27653 0.27703 0.28916 0.29120 0.29443 0.30034 0.30048 0.30878 0.31103 0.31762 0.32246 0.32400 0.33169 0.33604 0.34352 0.34989 0.35231 0.35673 0.36115 0.36593 0.37009 0.37678 0.37999 0.38678 0.39009 0.39430 0.39704 0.40467 0.40491 0.41761 0.42339 0.43006 0.43613 0.43863 0.44483 0.45079 0.45742 0.47176 0.47981 0.48610 0.49269 0.50293 0.50804 0.52165 0.52329 0.53898 0.55164 0.55663 0.56287 0.57990 0.59102 0.60118 0.60335 0.60797 0.62111 0.62457 0.63231 0.63495 0.65125 0.66168 0.67310 0.69472 0.70235 0.71730 0.73735 0.74370 0.75096 0.75911 0.76567 0.77464 0.78005 0.78542 0.79914 0.80894 0.81453 0.82597 0.83445 0.84977 0.85850 0.86914 0.89296 0.90025 0.90836 0.92171 0.92355 0.93404 0.94389 0.94668 0.95060 0.95966 0.96664 0.97549 0.98056 0.99360 1.01989 1.02536 1.04307 1.05376 1.05791 1.06837 1.08971 1.09568 1.11401 1.12789 1.14254 1.15340 1.16009 1.17116 1.18068 1.19305 1.20277 1.22595 1.24354 1.24606 1.29270 1.32332 1.35172 1.35601 1.39925 1.40572 1.43960 1.48003 1.48588 1.67430 1.72367 1.74372 1.75323 1.76567 1.78659 1.80932 22.28306 22.29350 22.42394 22.45340 22.45640 22.49459 22.52537 22.54430 22.56446 22.57080 22.58959 22.61268 22.64184 22.67083 22.67674 22.69293 22.69780 22.70892 22.76946 22.77288 41.50201 41.51524 41.52590 41.52778 41.55018 41.55622 41.56111 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 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 H H -0.187991 -0.451084 -0.214784 -0.292065 -0.258629 -0.263893 -0.289612 -0.149124 -0.244899 -0.317858 -0.383942 -0.643297 0.169967 0.537397 0.589120 -0.493348 -0.469397 -0.551156 -0.394001 0.233571 0.204745 -0.334541 0.168441 -0.342592 0.187536 -0.220170 -0.209965 0.274292 0.286775 0.220347 0.223429 0.274949 0.253394 0.218577 0.350432 0.283180 0.246353 0.260728 0.239442 0.254583 0.249949 0.259978 0.239875 0.240641 0.244646 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 -0.187991 -0.100652 -0.214784 -0.292065 -0.258629 -0.263893 -0.289612 0.125168 0.041876 -0.097511 0.114437 -0.171326 0.169967 0.537397 0.589120 -0.210168 -0.223044 -0.290428 -0.154559 0.233571 0.204745 -0.079958 0.168441 -0.092644 0.187536 0.279682 0.275322 0.00000 2.05633278e+00 6.81311920e-01 7.90434541e-01 2.95829471e+02 1.61759857e+00 1.63361297e+02 6.79231630e+00 -1.94611163e+01 2.03067925e+02 -5.1485 -0.0008 -0.0007 -0.0005 0.9120 4.5182 33.1628 41.1248 48.1957 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1351 41.0919 48.1928 51.5825 60.2666 65.5183 80.5975 113.3894 119.0378 130.1788 140.4280 152.3168 163.2668 186.0503 209.9434 230.9976 243.9874 274.9050 283.2168 295.4943 322.1418 337.7994 366.0217 391.9725 411.3319 414.6526 428.5364 452.0834 467.8378 488.1126 527.1232 544.7790 581.9879 599.4971 619.8254 624.0007 644.8328 654.6497 674.9333 676.8273 705.4004 718.1943 723.0753 745.2397 766.3941 776.8911 790.3329 810.5759 816.5025 830.1822 835.0210 843.9932 869.8627 878.0950 891.2997 893.3315 908.6237 924.3568 931.7342 936.6450 939.6176 957.0981 972.6531 974.2786 990.4735 1033.3275 1055.6137 1059.5067 1062.3311 1075.0771 1075.3210 1080.6226 1120.3739 1127.6821 1131.3630 1135.3767 1143.8331 1163.7604 1166.6322 1179.2610 1185.0684 1216.7869 1236.3113 1245.7448 1251.1253 1253.8752 1263.9829 1273.5977 1292.0336 1310.7710 1314.3974 1323.5680 1340.0877 1368.0079 1369.5022 1374.4794 1398.9110 1409.2050 1438.9625 1444.8568 1471.3975 1472.2284 1473.3066 1483.0524 1487.5481 1488.8032 1609.5060 1610.5551 1628.8825 1629.2514 1692.2759 2945.2052 2993.1038 3009.9495 3015.1039 3025.8016 3026.7490 3048.0901 3055.8486 3110.5243 3121.0953 3126.2722 3132.0179 3135.0413 3157.5361 3170.4443 3175.8777 3181.7883 3569.6450 6.6532 6.1850 6.4568 5.9255 7.3954 5.7756 6.2759 2.9350 3.3926 5.4705 3.8510 5.9965 5.7539 6.5524 5.9165 5.5468 5.9560 3.7657 3.9299 2.6610 6.1624 1.2165 5.2202 5.5433 3.2533 4.3816 3.1250 5.0164 3.8377 5.3946 4.5847 6.4330 5.5575 6.5482 5.7126 5.2878 5.7854 6.8252 9.0721 9.1694 5.6497 4.3962 4.1554 6.1121 6.1458 6.0536 4.9601 1.5635 1.4632 6.4637 8.4783 2.8011 1.7070 2.0524 1.7122 2.1316 3.5836 3.3349 1.7116 1.3973 2.4054 4.4756 4.8262 5.4529 2.7845 3.6759 2.7533 3.5342 2.6023 1.4788 1.4870 2.4562 2.8018 1.4732 1.4358 1.0631 1.0668 1.1102 1.1613 1.7034 1.6133 1.4165 1.8899 1.7350 1.9292 3.1262 1.5191 1.4257 1.3002 1.5723 1.4360 1.2892 1.4169 1.2572 1.2660 1.5125 3.9474 3.0010 3.9522 4.9008 1.6022 1.1585 1.7765 2.2051 1.0885 1.2614 7.8177 7.7276 8.2545 8.2436 12.6103 1.0846 1.0604 1.0595 1.0571 1.0728 1.0776 1.0842 1.1015 1.1153 1.1117 1.1032 1.0901 1.0898 1.0928 1.0931 1.0957 1.0953 1.0662 0.0043 0.0062 0.0088 0.0093 0.0158 0.0146 0.0240 0.0222 0.0283 0.0546 0.0447 0.0820 0.0904 0.1336 0.1536 0.1744 0.2089 0.1677 0.1857 0.1369 0.3768 0.0818 0.4120 0.5018 0.3243 0.4439 0.3381 0.6041 0.4949 0.7573 0.7506 1.1249 1.1091 1.3866 1.2931 1.2131 1.4174 1.7234 2.4349 2.4748 1.6563 1.3360 1.2801 2.0000 2.1268 2.1527 1.8254 0.6052 0.5747 2.6247 3.4830 1.1756 0.7610 0.9324 0.8014 1.0023 1.7431 1.6789 0.8754 0.7222 1.2512 2.4155 2.6901 3.0496 1.6095 2.3126 1.8076 2.3375 1.7303 1.0070 1.0131 1.6899 2.0721 1.1038 1.0828 0.8074 0.8224 0.8859 0.9313 1.3957 1.3349 1.2357 1.7020 1.5864 1.7792 2.8959 1.4300 1.3625 1.2789 1.5916 1.4617 1.3307 1.4992 1.3862 1.3990 1.6835 4.5513 3.5113 4.8216 6.0279 2.0438 1.4794 2.2719 2.8575 1.4191 1.6473 11.9321 11.8098 12.9039 12.8927 21.2774 5.5430 5.5973 5.6553 5.6622 5.7871 5.8167 5.9348 6.0602 6.3576 6.3803 6.3528 6.3003 6.3106 6.4194 6.4738 6.5114 6.5335 8.0043 1.1207 0.6442 0.3221 0.8685 1.8408 1.3557 0.7124 6.1106 25.5340 4.0550 16.7206 0.7141 1.0346 4.4894 0.8511 1.4941 1.5305 5.0175 15.0566 6.8092 1.5133 142.0601 1.7024 5.2867 2.3436 4.1473 13.3051 5.0210 3.3974 2.9936 6.7250 12.4804 2.9384 2.7069 4.3678 10.7187 19.7595 6.6133 0.1753 0.8306 2.4120 4.2421 5.3756 1.8269 11.0569 9.1341 9.5375 44.6911 56.8810 30.9238 27.7992 9.0574 66.8020 28.7745 4.2105 18.5671 4.8007 11.7393 8.6295 4.4142 12.8371 59.8552 10.4854 172.8878 74.1361 8.2376 47.0620 9.4082 9.9309 7.0665 7.7128 63.5613 128.4491 9.8051 11.7660 2.9173 0.5409 8.1816 11.9884 6.9161 41.1357 20.8853 45.2322 34.1140 12.1395 217.4189 25.3855 11.7576 18.2982 29.9162 4.9547 0.4706 1.8023 0.2122 3.0934 11.5155 8.7057 11.1189 24.2752 58.7313 1.8900 22.9525 63.0586 156.5041 8.2437 11.3167 1.7795 9.4851 0.7222 1.0579 320.9621 31.9958 22.0331 64.7040 86.2501 27.5517 6.5514 13.2545 16.4832 28.3830 32.1599 6.5498 6.8968 6.0089 3.4730 0.7893 2.3805 3.3626 7.7571 8 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