Gaussian 09 GINC-KIMIK2025 CBGUSER 000188184 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 429.19310959999973 0 1 AuxInfo=1/0/N:30,24,26,22,21,27,23,18,25,20,16,13,15,19,28,14,17,29,31,1,2,3,10,6,11,12,9,5,8,4,7/E:(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,23.1,25.1,26.1/rA:44FFFOOOOOOO1O1O1CCCC3CC3C3C3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s4s5s13;s6s13;s13;s4s7s15;s5s16;s8s16;s19;s20;s18;s9s20s22;s21;s21;s24;s10s25s26;s8s11s25;s7s12;s9;s1s2s3s29;s13;s14;s15;s17;s22;s6;s24;s24;s26;s26;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-409.inp" -scrdir="/scratch/" chk=000188184.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188184 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 19 19 19 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 13 14 15 15 16 16 17 18 19 20 20 21 21 22 22 24 24 24 25 25 26 26 26 29 30 30 30 31 31 31 14 17 14 18 15 37 17 29 19 28 23 30 27 28 29 14 15 16 32 33 17 34 18 19 35 22 20 21 23 24 25 23 36 26 38 39 27 28 27 40 41 31 42 43 44 1.3352 1.3362 1.3359 1.4211 1.4257 1.4884 1.3644 1.4243 0.9871 1.4616 1.3647 1.3345 1.514 1.3617 1.4566 1.2011 1.1882 1.1936 1.5612 1.5503 1.492 1.1115 1.0996 1.5506 1.1126 1.4165 1.3938 1.1051 1.397 1.4404 1.4173 1.4321 1.502 1.3863 1.3964 1.0845 1.5369 1.1101 1.1097 1.4836 1.4195 1.5349 1.1049 1.105 1.5508 1.0949 1.0982 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 17 19 23 14 14 14 15 15 16 4 4 4 5 5 13 6 6 6 13 13 17 13 13 18 4 4 4 7 7 15 5 5 16 8 8 16 19 19 21 20 20 24 18 18 23 9 9 20 21 21 21 26 26 38 21 21 27 24 24 24 27 27 40 10 10 25 8 8 11 7 7 12 9 9 9 42 42 43 1 1 1 2 2 3 4 5 6 7 8 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 17 18 37 29 28 30 15 16 32 16 32 32 5 13 33 13 33 33 13 17 34 17 34 34 18 19 19 7 15 35 15 35 35 16 22 22 16 20 20 21 23 23 24 25 25 23 36 36 20 22 22 26 38 39 38 39 39 27 28 28 27 40 41 40 41 41 25 26 26 11 25 25 12 31 31 42 43 44 43 44 44 2 3 29 3 29 29 111.6351 108.2011 110.1838 119.5589 123.3431 118.5239 104.8796 102.2798 113.0903 111.9278 110.8755 113.2258 106.6805 108.4454 106.9492 106.9905 104.6382 122.192 110.7994 104.6826 110.8538 104.7801 112.6799 112.6185 109.735 131.3453 118.8859 106.3549 108.311 107.0679 103.4624 111.8111 119.1515 112.6746 123.4212 123.8792 118.0852 121.9893 119.9217 116.3873 117.9711 125.6393 126.3179 121.9707 111.7114 116.3715 120.0501 123.5764 112.8947 124.1412 122.9639 104.9648 111.0301 111.124 112.5063 112.5323 104.839 110.398 123.9688 125.6327 106.3632 112.4293 112.4165 109.996 109.978 105.6953 128.6601 124.7776 106.5624 108.0292 112.3304 139.6393 126.7599 105.0346 128.1857 110.0767 101.5698 110.0791 111.2128 112.1435 111.2702 105.5451 105.5705 113.236 105.6048 113.0864 113.0782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 14 14 14 18 18 18 14 14 37 37 37 29 29 29 17 17 28 28 19 19 30 30 23 23 23 15 15 15 16 16 16 32 32 32 14 14 14 16 16 16 32 32 32 14 14 15 15 32 32 6 6 6 13 13 13 34 34 34 13 13 19 19 13 13 18 18 5 5 16 16 8 8 16 16 19 19 23 23 19 19 21 21 20 20 20 25 25 25 20 20 24 24 18 18 36 36 21 21 21 38 38 38 39 39 39 21 21 28 28 21 21 27 27 24 24 40 40 41 41 7 7 7 12 12 12 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 14 14 14 17 17 17 14 14 14 18 18 15 15 15 17 17 17 29 29 19 19 28 28 23 23 30 30 30 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 27 27 31 31 31 31 31 31 5 13 33 7 15 35 4 13 33 16 22 13 17 34 4 15 35 12 31 16 20 11 25 20 22 42 43 44 4 5 33 4 5 33 4 5 33 6 17 34 6 17 34 6 17 34 18 19 18 19 18 19 4 7 35 4 7 35 4 7 35 5 22 5 22 8 20 8 20 23 36 23 36 21 23 21 23 24 25 24 25 9 22 9 22 26 38 39 26 38 39 27 28 27 28 9 20 9 20 27 40 41 27 40 41 27 40 41 10 26 10 26 8 11 8 11 10 25 10 25 10 25 1 2 3 1 2 3 105.5105 -9.4195 -142.9516 -96.1884 14.463 144.1316 -117.078 -1.1699 129.7929 -1.1039 -179.3469 -86.7103 160.8547 39.1689 -83.1909 162.7974 33.3547 -7.6452 173.8714 -179.8494 0.8633 -179.6527 0.0434 178.9511 -1.1883 -61.4764 -179.3846 62.6404 0.5475 -114.1798 125.5149 117.5015 2.7742 -117.5311 -120.3891 124.8836 4.5783 -104.8887 7.4842 130.2596 144.9791 -102.648 20.1274 17.4978 129.8706 -107.354 -3.462 178.7288 108.3104 -69.4988 -125.4788 56.712 103.3815 -144.0241 -19.2056 -13.2837 99.3106 -135.8709 -136.0989 -23.5045 101.3139 3.0632 -178.7031 -178.8151 -0.5815 -0.7231 178.5796 -178.3678 0.9348 178.2367 -2.2573 0.1895 179.6956 -1.1196 178.3584 179.6059 -0.9162 -179.5134 0.4948 1.0539 -178.9379 -179.5992 0.5383 -0.1746 179.9629 179.8462 -58.3331 57.9422 -0.1612 121.6594 -122.0653 -179.82 0.4183 0.1871 -179.5747 179.9771 -0.1759 0.4903 -179.6628 0.0732 -120.3746 120.4914 -120.7793 118.7729 -0.3611 121.0546 0.6069 -118.5271 179.8395 -0.1315 -0.4036 179.6254 -0.6804 178.8735 179.5944 -0.8518 -179.9438 0.0287 -57.9381 122.0344 58.0762 -121.9513 -0.9522 119.0515 -120.9831 -179.4064 -59.4027 60.5627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 119031 LenC2= 18340 LenP2D= 56364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.69D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00324 0.00351 0.00688 0.00715 0.00944 0.01032 0.01191 0.01207 0.01449 0.01473 0.01605 0.01705 0.01773 0.01854 0.01914 0.01992 0.02052 0.02091 0.02128 0.02177 0.02220 0.02359 0.03122 0.03644 0.03778 0.04162 0.04294 0.04566 0.04873 0.05010 0.05041 0.05370 0.05455 0.05697 0.05938 0.06349 0.06905 0.07991 0.08552 0.08604 0.08652 0.08726 0.09097 0.09986 0.10616 0.10642 0.10784 0.10965 0.11032 0.11391 0.15048 0.15441 0.15983 0.16013 0.16077 0.16096 0.16743 0.18444 0.19206 0.21593 0.22747 0.22879 0.23269 0.23755 0.24714 0.24805 0.24939 0.24956 0.24991 0.25001 0.25022 0.25028 0.25135 0.25208 0.25753 0.26156 0.26361 0.26803 0.27109 0.28082 0.28216 0.28484 0.29479 0.30561 0.31549 0.32345 0.32506 0.32565 0.32628 0.32927 0.33131 0.33164 0.33245 0.33339 0.33765 0.33874 0.34211 0.34283 0.34435 0.35606 0.35853 0.37206 0.38277 0.38344 0.38899 0.39538 0.40996 0.41438 0.42004 0.43824 0.44136 0.45635 0.46405 0.46978 0.48746 0.50060 0.51194 0.52262 0.56173 0.57177 0.57806 0.61105 0.98924 1.06745 1.08145 RFO step: Lambda=-1.93802332D-07. 1 2 3 0.00104236 0.00000108 0.00000000 0.00000057 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.67024 2.66468 2.63868 2.76054 2.71772 2.83708 2.64600 2.75600 1.87072 2.85729 2.60827 2.62476 2.83484 2.63219 2.78118 2.37400 2.33413 2.33899 2.96152 2.96113 2.85089 2.08269 2.07274 2.90502 2.08592 2.65271 2.64124 2.07659 2.65610 2.72052 2.71930 2.73324 2.87606 2.64831 2.66812 2.06031 2.92367 2.08666 2.08680 2.81456 2.74190 2.91707 2.08714 2.08718 2.93918 2.08905 2.07697 2.08960 1.90439 1.87604 1.90754 2.04328 2.13807 2.06114 1.82452 1.78570 1.96541 1.98658 1.91198 1.98122 1.92777 1.87182 1.86097 1.86960 1.85444 2.07786 1.96079 1.84470 1.95486 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1.84455 1.95471 1.80004 1.94532 1.95020 1.92570 2.28426 2.07236 1.91280 1.87356 1.89376 1.84044 1.91667 2.02418 1.96451 2.15737 2.16124 2.03426 2.13657 2.11233 2.03415 2.05059 2.19840 2.22844 2.12050 1.93424 2.04156 2.09742 2.14406 2.01564 2.13931 2.12824 1.83686 1.92063 1.92209 1.97347 1.97443 1.83763 1.93541 2.16625 2.18151 1.85579 1.96987 1.96946 1.90258 1.90164 1.86333 2.23220 2.18851 1.86248 2.01128 1.97075 2.30115 2.23366 1.88182 2.16766 1.93353 1.83094 1.93501 1.92034 1.92324 1.91893 1.87283 1.87896 1.94357 1.88235 1.94384 1.93916 1.75806 -0.27368 -2.51764 -1.49024 0.50021 2.70013 -1.95889 0.07431 2.31251 -0.07553 3.07807 -1.41480 2.91785 0.79043 -1.42537 2.84613 0.65337 -0.10882 3.04291 -3.14046 0.00828 -3.13847 -0.00005 3.10851 -0.03060 -1.05327 -3.12481 1.08775 -0.05228 -2.12213 2.05992 2.02332 -0.04654 -2.14767 -2.12659 2.08673 -0.01439 -1.64924 0.32884 2.42365 2.69991 -1.60519 0.48962 0.46087 2.43895 -1.74942 0.00354 -3.09170 1.96108 -1.13416 -2.11893 1.06902 1.55217 -2.69249 -0.56790 -0.50923 1.52930 -2.62930 -2.60069 -0.56217 1.56242 0.04543 -3.10820 -3.13613 -0.00657 -0.03140 3.10315 -3.12342 0.01113 3.13025 -0.02897 0.00200 3.12597 -0.00887 3.12306 3.14018 -0.01107 3.14156 0.00139 0.01056 -3.12962 -3.13266 0.00647 -0.00174 3.13738 3.14047 -1.01122 1.00701 -0.00242 2.12908 -2.13588 -3.14067 0.00706 0.00213 -3.13333 3.13692 -0.00203 0.01346 -3.12549 0.00176 -2.08332 2.08546 -2.09518 2.10293 -0.01148 2.10104 0.01596 -2.09846 3.14000 -0.00091 -0.00779 3.13448 -0.00754 3.13021 3.14106 -0.00438 -3.14155 -0.00061 -1.01311 2.12782 1.01421 -2.12804 -1.02858 1.06124 -3.12303 2.12267 -2.07070 0.02822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000020 0.006064 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.371975e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 13 14 15 15 16 16 17 18 19 20 20 21 21 22 22 24 24 24 25 25 26 26 26 29 30 30 30 31 31 31 14 17 14 18 15 37 17 29 19 28 23 30 27 28 29 14 15 16 32 33 17 34 18 19 35 22 20 21 23 24 25 23 36 26 38 39 27 28 27 40 41 31 42 43 44 1.413 1.4101 1.3963 1.4608 1.4382 1.5013 1.4002 1.4584 0.9899 1.512 1.3802 1.389 1.5001 1.3929 1.4717 1.2563 1.2352 1.2377 1.5672 1.567 1.5086 1.1021 1.0968 1.5373 1.1038 1.4038 1.3977 1.0989 1.4055 1.4396 1.439 1.4464 1.5219 1.4014 1.4119 1.0903 1.5471 1.1042 1.1043 1.4894 1.451 1.5436 1.1045 1.1045 1.5553 1.1055 1.0991 1.1058 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 14 14 15 17 19 23 14 14 14 15 15 16 4 4 4 5 5 13 6 6 6 13 13 17 13 13 18 4 4 4 7 7 15 5 5 16 8 8 16 19 19 21 20 20 24 18 18 23 9 9 20 21 21 21 26 26 38 21 21 27 24 24 24 27 27 40 10 10 25 8 8 11 7 7 12 9 9 9 42 42 43 1 1 1 2 2 3 4 5 6 7 8 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 17 18 37 29 28 30 15 16 32 16 32 32 5 13 33 13 33 33 13 17 34 17 34 34 18 19 19 7 15 35 15 35 35 16 22 22 16 20 20 21 23 23 24 25 25 23 36 36 20 22 22 26 38 39 38 39 39 27 28 28 27 40 41 40 41 41 25 26 26 11 25 25 12 31 31 42 43 44 43 44 44 2 3 29 3 29 29 109.1135 107.4892 109.2942 117.0716 122.5024 118.0948 104.5371 102.3133 112.6097 113.8227 109.5485 113.5154 110.4529 107.2471 106.626 107.1204 106.2518 119.0526 112.345 105.6933 112.0052 103.1288 111.4568 111.7364 110.334 130.8804 118.7358 109.6013 107.3492 108.5106 105.4415 109.8099 115.9785 112.556 123.6056 123.8344 116.5538 122.4185 121.0264 116.5479 117.4905 125.9589 127.6822 121.4969 110.8209 116.971 120.1724 122.8484 115.4898 122.5714 121.9386 105.2469 110.0484 110.124 113.0735 113.1216 105.2877 110.8919 124.1214 124.9857 106.3279 112.8715 112.8345 109.016 108.9512 106.7617 127.8934 125.3942 106.7123 115.2303 112.9098 131.8596 127.9886 107.8148 124.194 110.7833 104.905 110.8689 110.0272 110.1937 109.9454 107.304 107.6598 111.3487 107.8594 111.3658 111.1136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 17 17 17 14 14 14 18 18 18 14 14 37 37 37 29 29 29 17 17 28 28 19 19 30 30 23 23 23 15 15 15 16 16 16 32 32 32 14 14 14 16 16 16 32 32 32 14 14 15 15 32 32 6 6 6 13 13 13 34 34 34 13 13 19 19 13 13 18 18 5 5 16 16 8 8 16 16 19 19 23 23 19 19 21 21 20 20 20 25 25 25 20 20 24 24 18 18 36 36 21 21 21 38 38 38 39 39 39 21 21 28 28 21 21 27 27 24 24 40 40 41 41 7 7 7 12 12 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 14 14 14 17 17 17 14 14 14 18 18 15 15 15 17 17 17 29 29 19 19 28 28 23 23 30 30 30 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 27 27 31 31 31 31 31 5 13 33 7 15 35 4 13 33 16 22 13 17 34 4 15 35 12 31 16 20 11 25 20 22 42 43 44 4 5 33 4 5 33 4 5 33 6 17 34 6 17 34 6 17 34 18 19 18 19 18 19 4 7 35 4 7 35 4 7 35 5 22 5 22 8 20 8 20 23 36 23 36 21 23 21 23 24 25 24 25 9 22 9 22 26 38 39 26 38 39 27 28 27 28 9 20 9 20 27 40 41 27 40 41 27 40 41 10 26 10 26 8 11 8 11 10 25 10 25 10 25 1 2 3 1 2 100.7354 -15.6727 -144.235 -85.3728 28.666 154.7197 -112.2207 4.2662 132.5145 -4.335 176.3654 -81.1795 167.0692 45.1686 -81.534 163.2039 37.5758 -6.2458 174.331 -179.9277 0.4789 -179.8334 -0.0135 178.1147 -1.7469 -60.3529 -179.0433 62.3195 -3.0132 -121.5996 117.9961 115.9136 -2.6728 -123.0771 -121.8581 119.5554 -0.8489 -94.4786 18.8602 138.8779 154.7084 -91.9528 28.0649 26.4209 139.7597 -100.2226 0.2048 -177.1407 112.3664 -64.9791 -121.4044 61.2501 88.9079 -154.2894 -32.5736 -29.1934 87.6093 -150.675 -149.0188 -32.216 89.4997 2.6062 -178.096 -179.6824 -0.3846 -1.7972 177.8023 -178.9584 0.641 179.3425 -1.6651 0.1211 179.1135 -0.5033 178.9436 179.9212 -0.6319 179.988 0.0723 0.5942 -179.3216 -179.496 0.3666 -0.1073 179.7553 179.9709 -57.8965 57.7387 -0.106 122.0266 -122.3381 -179.9432 0.4047 0.1281 -179.524 179.736 -0.1168 0.7729 -179.08 0.0443 -119.4326 119.4203 -120.11 120.4132 -0.7339 120.3183 0.8414 -120.3057 179.9218 -0.0952 -0.4297 179.5533 -0.423 179.3583 179.9738 -0.245 -179.9904 0.0261 -58.0295 121.987 58.1294 -121.8542 -59.1019 60.6227 -179.1073 121.4477 -118.8277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 429.19310959999973 AuxInfo=1/0/N:30,24,26,22,21,27,23,18,25,20,16,13,15,19,28,14,17,29,31,1,2,3,10,6,11,12,9,5,8,4,7/E:(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,23.1,25.1,26.1/rA:44FFFOOOOOOO1O1O1CCCC3CC3C3C3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s4s5s13;s6s13;s13;s4s7s15;s5s16;s8s16;s19;s20;s18;s9s20s22;s21;s21;s24;s10s25s26;s8s11s25;s7s12;s9;s1s2s3s29;s13;s14;s15;s17;s22;s6;s24;s24;s26;s26;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.127079 0.000000 2.127187 2.128430 0.000000 4.416589 5.378499 4.745893 0.000000 4.353735 6.014645 4.909042 2.334341 0.000000 5.617996 6.423518 6.772995 3.187562 4.582093 0.000000 2.433341 3.274114 3.288180 2.311314 3.353155 3.487003 0.000000 5.507149 7.197229 7.367833 5.244580 4.653844 4.037750 4.883867 0.000000 5.237031 7.317387 6.573968 6.790790 4.856032 7.699189 6.238293 4.755221 0.000000 8.460540 10.044643 10.538639 9.669802 8.750778 8.268894 8.807784 4.536130 6.116688 0.000000 7.151255 8.609979 9.156165 7.188803 6.837471 5.216732 6.639095 2.194888 6.274891 3.277181 0.000000 3.551702 3.021271 3.027622 3.306949 4.890914 4.914037 2.288403 7.144578 8.164192 11.008165 8.806525 0.000000 4.852844 6.341634 6.038136 2.420924 2.451671 2.449571 3.191274 3.008244 5.637245 7.529032 4.966322 5.146195 0.000000 4.855873 6.243846 5.498939 1.421115 1.488395 3.334474 3.112298 4.447382 5.967563 8.885420 6.495471 4.608389 1.561200 0.000000 4.346255 5.443034 5.598180 2.413668 3.427938 1.424308 2.365501 3.381039 6.411158 7.743237 5.010245 4.243743 1.550332 2.466562 0.000000 4.373710 6.208214 5.800086 3.343416 2.314774 3.679172 3.493897 2.339804 4.164155 6.564787 4.528419 5.673257 1.492041 2.377895 2.521379 0.000000 3.868513 4.625698 4.575719 1.425668 3.230375 2.356361 1.461560 4.768734 6.903523 9.065630 6.497947 2.821531 2.456477 2.355011 1.550562 3.367143 0.000000 4.046942 5.983118 5.113410 3.245499 1.364371 4.675863 3.533669 3.628747 3.659605 7.464136 5.817175 5.475920 2.379101 2.312020 3.398530 1.416538 3.669354 0.000000 4.751278 6.649474 6.492291 4.654643 3.603975 4.348078 4.353966 1.334452 3.652242 5.180362 3.446429 6.630788 2.629901 3.761343 3.325593 1.393791 4.422794 2.420067 0.000000 4.852280 6.893527 6.594301 5.634622 4.155586 5.731993 5.125696 2.427326 2.328563 4.818082 4.084668 7.343355 3.899487 4.744198 4.602974 2.453592 5.494311 2.796634 1.440364 0.000000 5.760087 7.704969 7.643703 6.935117 5.567658 6.599559 6.238395 2.780714 2.789535 3.519637 3.645588 8.467449 5.056266 6.071113 5.608481 3.713031 6.643322 4.211959 2.428562 1.417289 0.000000 4.158524 6.235661 5.209613 4.492609 2.431625 5.969768 4.422065 4.202944 2.436893 7.293690 6.268638 6.275767 3.722848 3.661864 4.642695 2.482837 4.874570 1.397009 2.869249 2.485384 3.808561 0.000000 4.544520 6.669909 5.968291 5.518729 3.657357 6.377769 5.111648 3.699897 1.361651 6.054271 5.506622 7.143064 4.276172 4.655740 5.097573 2.807936 5.635068 2.373761 2.461798 1.432084 2.534735 1.396435 0.000000 6.515423 8.445089 8.314840 8.199140 6.642880 8.072161 7.398292 4.275281 2.674274 3.618750 4.839518 9.542937 6.462875 7.344395 7.027901 5.050660 7.956319 5.284017 3.864918 2.605074 1.502023 4.537671 3.141751 0.000000 6.435257 8.215194 8.440870 7.370387 6.332914 6.403495 6.647373 2.437261 4.175412 2.422782 2.448991 8.904969 5.280611 6.544077 5.655555 4.187419 6.900327 5.041370 2.793831 2.451786 1.386315 4.936013 3.793344 2.391347 0.000000 7.611181 9.404798 9.531861 9.319427 7.944601 8.734847 8.431723 4.796216 4.209454 2.429316 4.640354 10.604830 7.413161 8.479896 7.852845 6.115158 8.932925 6.581738 4.789301 3.794439 2.410426 5.984425 4.601438 1.536852 2.419734 0.000000 7.546552 9.253660 9.579611 8.837809 7.753988 7.776738 7.996786 3.868665 4.915740 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13096 0.86126 1.03077 0.89125 1.11741 1.41765 1.41127 0.28282 0.48266 0.48939 1.13096 0.86127 1.03049 0.89587 1.41082 1.40612 1.12761 0.48754 0.48286 0.28873 1.13096 0.86127 1.03054 0.89532 1.37829 1.20504 1.36135 0.46224 0.34753 0.44903 1.13234 0.85931 0.95104 0.87584 1.15035 1.30693 0.98859 0.29228 0.46715 0.13285 1.13237 0.85923 0.95350 0.89624 1.09619 1.07873 1.25673 0.26299 0.25523 0.41282 1.13228 0.85951 0.94081 0.91364 1.14814 0.99162 1.32514 0.38723 0.24848 0.49714 1.13235 0.85927 0.95038 0.88198 1.18536 1.07585 1.18736 0.32457 0.25469 0.39145 1.13236 0.85923 0.95132 0.89885 1.11835 1.15758 1.16365 0.31250 0.31279 0.37264 1.13227 0.85938 0.94214 0.89570 1.20265 0.99690 1.25756 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0.000000 4.448715 5.174307 5.374373 0.000000 3.985978 5.421138 5.770097 2.433244 0.000000 6.365832 6.091466 7.125809 3.058549 4.615116 0.000000 2.809415 2.822225 3.605522 2.411113 3.300170 3.637586 0.000000 5.932042 5.716854 7.529157 5.214987 4.699577 4.195535 4.540436 0.000000 4.726711 5.734554 6.871955 6.856647 4.925013 7.912207 5.874404 4.878867 0.000000 8.922601 8.213572 10.379780 9.652026 8.849687 8.441921 8.396153 4.561360 6.313128 0.000000 7.846594 7.136554 9.207043 7.276528 7.007416 5.520870 6.421465 2.314233 6.447639 3.141173 0.000000 3.439949 3.422349 2.768161 3.338473 4.810640 5.030900 2.353737 6.871327 7.721441 10.583504 8.635250 0.000000 5.078742 5.527288 6.560519 2.438762 2.468849 2.513958 3.088341 3.007926 5.709701 7.557138 5.108419 5.105143 0.000000 4.758226 5.706568 6.187127 1.460817 1.501317 3.280943 3.080799 4.463973 6.041643 8.940708 6.646972 4.586482 1.567169 0.000000 5.016152 4.886712 6.019598 2.397921 3.523025 1.458413 2.426345 3.340887 6.535070 7.712183 5.082588 4.292783 1.566963 2.478747 0.000000 4.436405 5.036193 6.265086 3.362720 2.332167 3.814136 3.217190 2.370323 4.219928 6.622445 4.682724 5.463276 1.508627 2.395907 2.577008 0.000000 4.195023 4.276518 4.892496 1.438157 3.251310 2.388102 1.512015 4.598964 6.792169 8.862687 6.453113 2.857120 2.431642 2.361802 1.537273 3.265705 0.000000 3.745046 4.963564 5.781585 3.310119 1.400203 4.771576 3.304041 3.656734 3.704543 7.538837 5.958007 5.260680 2.391292 2.340517 3.483781 1.403754 3.605621 0.000000 4.908106 5.145831 6.752691 4.648672 3.629097 4.524588 3.977256 1.388965 3.710659 5.240152 3.595513 6.318839 2.643771 3.781188 3.351281 1.397681 4.265764 2.410516 0.000000 4.814480 5.216167 6.822565 5.651637 4.209455 5.911512 4.712397 2.479062 2.401281 4.900392 4.193411 6.949624 3.926057 4.786489 4.650287 2.469883 5.332280 2.814639 1.439635 0.000000 5.850023 5.879622 7.714527 6.948981 5.641405 6.797792 5.807176 2.829761 2.892270 3.593728 3.701128 8.037179 5.091526 6.126499 5.641587 3.746073 6.466433 4.250641 2.448482 1.438994 0.000000 3.586167 5.035395 5.828614 4.555391 2.472784 6.089085 4.130484 4.246212 2.459903 7.394637 6.402562 5.955051 3.743380 3.698629 4.734549 2.478558 4.784661 1.405548 2.858922 2.499219 3.848967 0.000000 4.159089 5.143223 6.355036 5.571791 3.719609 6.548807 4.743616 3.763326 1.392895 6.163109 5.633001 6.751731 4.316929 4.711972 5.187578 2.829015 5.512292 2.401906 2.467159 1.446370 2.570411 1.411908 0.000000 6.507725 6.587058 8.355725 8.254792 6.764628 8.293238 6.984647 4.340008 2.816594 3.690246 4.860662 9.088590 6.531593 7.442295 7.094851 5.116842 7.803985 5.368308 3.910048 2.657914 1.521943 4.629004 3.218846 0.000000 6.744869 6.396431 8.416027 7.350786 6.392932 6.589106 6.217750 2.459734 4.292665 2.468796 2.454129 8.491604 5.296230 6.579143 5.642549 4.212873 6.701186 5.071069 2.816145 2.478286 1.401427 4.975236 3.836625 2.407607 0.000000 7.767110 7.496926 9.447351 9.344497 8.056032 8.942153 7.998924 4.842475 4.362717 2.491477 4.598610 10.130522 7.464141 8.560641 7.881588 6.172977 8.750411 6.657956 4.832771 3.848666 2.438935 6.074393 4.681910 1.547140 2.433816 0.000000 7.870677 7.370672 9.458338 8.818425 7.829297 7.958667 7.556618 3.887996 5.056914 1.256267 3.143552 9.766631 6.781366 8.065729 7.065097 5.691937 8.116921 6.478678 4.294285 3.749956 2.381386 6.220636 4.948228 2.473725 1.489403 1.543646 0.000000 6.875660 6.389748 8.410836 6.674553 6.103304 5.428369 5.743151 1.500133 5.215090 3.099233 1.235167 8.035386 4.505564 5.959525 4.693301 3.778741 5.947608 4.942552 2.533543 2.967266 2.520025 5.248170 4.411233 3.805397 1.450951 3.841927 2.608017 0.000000 2.452732 2.450609 2.435868 3.119922 4.118858 4.729812 1.380238 5.852696 6.544696 9.450170 7.657644 1.237739 4.394961 4.080426 3.700385 4.490065 2.467953 4.301426 5.228274 5.766699 6.830185 4.902441 5.587784 7.855206 7.331860 8.909100 8.592794 6.972634 0.000000 4.747724 6.175237 6.859908 7.275339 5.198537 8.804306 6.423609 6.193221 1.471738 7.740213 7.888266 7.959452 6.528118 6.528856 7.399827 5.127843 7.402284 4.252113 4.923491 3.756872 4.363485 2.848403 2.457024 4.141596 5.763813 5.658280 6.485436 6.653506 6.867285 0.000000 1.413028 1.410088 1.396328 4.389843 4.675054 5.974305 2.374386 6.138989 5.853086 9.165124 7.872001 2.472834 5.259748 5.051697 4.767002 4.908305 3.800803 4.540382 5.371169 5.523392 6.457356 4.691431 5.175977 7.229137 7.121541 8.320885 8.237449 7.060265 1.555345 6.053910 0.000000 6.166742 6.564470 7.654845 3.218024 3.233039 2.567107 4.142556 3.095531 6.309994 7.576252 4.953686 6.089146 1.102111 2.235780 2.196753 2.194858 3.303716 3.174114 3.050926 4.393422 5.424609 4.470325 4.935225 6.895280 5.453705 7.708003 6.903288 4.514790 5.449811 7.197609 6.352999 0.000000 5.708575 6.770194 7.096025 2.062515 2.092541 3.722991 4.109320 5.215275 6.783993 9.702510 7.332233 5.350328 2.308372 1.096849 3.286507 3.240104 3.211130 3.124388 4.598488 5.602187 6.935731 4.411661 5.484886 8.243619 7.367913 9.360588 8.850620 6.704790 5.007769 7.191086 6.038393 2.524243 0.000000 4.899416 4.379042 5.875597 3.315014 4.117914 2.133487 2.482530 2.767302 6.215636 6.844865 4.311895 4.523384 2.222433 3.360606 1.103823 2.667342 2.199652 3.724784 2.983766 4.210995 5.006743 4.771988 4.943936 6.438851 4.886716 7.107889 6.243528 3.942400 3.759973 7.209347 4.575333 2.825965 4.263520 0.000000 4.793848 4.591923 5.003556 2.068652 4.244053 2.536264 2.149401 5.457386 7.814573 9.606857 7.106973 2.568474 3.401705 3.274752 2.247373 4.340426 1.098886 4.693975 5.271671 6.352028 7.419328 5.844628 6.563532 8.752434 7.562913 9.632653 8.937950 6.732380 2.622657 8.399921 4.118404 4.129938 3.946782 2.811013 0.000000 3.563197 5.387278 5.788645 4.927882 2.737813 6.875491 4.637451 5.334592 2.765241 8.350822 7.488049 6.127611 4.554007 4.173272 5.535741 3.453513 5.344635 2.169021 3.948335 3.501128 4.765374 1.090267 2.202752 5.332773 5.974011 6.841746 7.146281 6.324531 5.165779 2.550711 4.839904 5.301492 4.769614 5.664830 6.353811 0.000000 7.000201 6.586940 7.842401 3.956567 5.216527 0.989940 4.338942 3.871940 8.076455 7.901368 4.862646 5.897099 2.868533 3.942581 2.015200 4.030926 3.256465 5.179443 4.487380 5.907397 6.629149 6.448261 6.731753 8.140999 6.232208 8.641290 7.535310 4.950791 5.505067 9.091049 6.637432 2.641034 4.348999 2.325531 3.453514 7.325678 0.000000 5.941260 6.004861 7.696641 8.274119 6.814772 8.561162 6.791401 4.876787 2.559737 4.416790 5.554685 8.732341 6.818430 7.598397 7.273905 5.376818 7.791188 5.451219 4.294854 2.974283 2.165141 4.570718 3.206713 1.104215 3.160123 2.225308 3.250106 4.482137 7.495744 3.712041 6.680135 7.334925 8.468139 6.594515 8.704923 5.146091 8.508757 0.000000 6.897063 7.292901 8.888001 8.559782 6.814587 8.804338 7.516731 4.882123 2.573137 4.418676 5.564778 9.616520 6.830001 7.618866 7.599320 5.376851 8.283241 5.454420 4.295783 2.974598 2.166159 4.576148 3.212523 1.104289 3.162921 2.225958 3.252055 4.488792 8.392766 3.746315 7.777993 7.137524 8.324593 7.067683 9.288809 5.158504 8.677917 1.755494 0.000000 8.693662 8.553544 10.454702 10.149792 8.726381 9.735021 8.950352 5.560046 4.889698 2.815961 5.195173 11.118540 8.175702 9.262273 8.716265 6.883351 9.638834 7.336617 5.561620 4.567570 3.210720 6.707396 5.318885 2.223011 3.184447 1.104469 2.171111 4.526477 9.895442 6.099660 9.324454 8.322540 9.988314 7.997495 10.553410 7.429000 9.391819 2.986360 2.410093 0.000000 7.948379 7.474093 9.451799 9.907735 8.726238 9.514238 8.344386 5.556229 4.881473 2.815500 5.186016 10.355450 8.166307 9.245329 8.431772 6.883487 9.215435 7.333944 5.561254 4.567312 3.210310 6.703015 5.314706 2.222566 3.182905 1.104487 2.170285 4.521217 9.139136 6.077029 8.420722 8.494645 10.109494 7.579039 10.038480 7.419403 9.235168 2.408549 2.985985 1.772949 0.000000 3.871335 5.447766 5.897885 6.869055 4.965950 8.624089 5.885121 6.426576 2.131362 8.269347 8.225300 7.184590 6.466317 6.320660 7.188725 5.159036 6.979821 4.168669 5.125194 4.107521 4.854673 2.830704 2.769811 4.771569 6.221229 6.278522 7.023829 7.004153 6.138024 1.105477 5.215194 7.264865 7.041091 7.018995 7.911695 2.348567 9.009276 4.183093 4.580029 6.851696 6.588951 0.000000 5.556573 6.829476 7.545739 8.347290 6.295507 9.786008 7.373344 6.928829 2.050885 7.860204 8.418381 8.873298 7.542162 7.611463 8.376580 6.104421 8.413521 5.315057 5.743778 4.450960 4.757124 3.918978 3.325322 4.172099 6.139932 5.580690 6.629141 7.196484 7.768574 1.099084 6.827813 8.186199 8.279458 8.107472 9.396853 3.643969 10.029724 3.641590 3.683768 5.917156 5.889055 1.806175 0.000000 5.251291 6.892866 7.423714 7.237796 4.971257 8.909553 6.752617 6.473177 2.132653 8.313795 8.281196 8.277175 6.508874 6.363945 7.561059 5.187317 7.565635 4.185365 5.160967 4.136748 4.888247 2.835588 2.785027 4.795495 6.263680 6.309283 7.064725 7.054003 7.248268 1.105770 6.604668 7.092899 6.877988 7.515281 8.593743 2.340772 9.215197 4.562690 4.234838 6.642085 6.856490 1.813489 1.805512 0.000000 0.1998181 0.1035938 0.0900325 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= 316 317 318 319 319 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 119031 LenC2= 18481 LenP2D= 56687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.76D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 318 319 319 319 322 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1705.80033463124 -1705.84617521602 -0.045840584784 -1705.65753773582 0.188637480203 -1704.32958678057 1.327950955247 -1704.32960702096 -0.000020240386 -1703.33548570472 0.994121316235 -1704.53059786574 -1.195112161015 -1700.58301389084 3.947583974898 -1706.17371218597 -5.590698295126 -1706.25591555827 -0.082203372303 -1706.32618953318 -0.070273974905 -1706.34609163876 -0.019902105585 -1706.35041492322 -0.004323284460 -1706.35081770539 -0.000402782168 -1706.35096253036 -0.000144824971 -1706.35098615130 -0.000023620937 -1706.35098896929 -0.000002817992 -1706.35098934523 -0.000000375945 -1706.35098938244 -0.000000037206 -1706.35098939435 -0.000000011909 -1706.35098939691 -0.000000002557 -1706.35098939728 -0.000000000377 -1706.35098939723 0.000000000051 -1706.35098939713 0.000000000102 -1706.35098940 24 1.701210322423e+03 -1.055800254783e+04 3.874797307291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361358 IEndB= 361358 NGot= 939524096 MDV= 939292611 LenX= 939292611 LenY= 939179274 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. 1.81570183e-01 -1.99380698e+00 -1.99131805e+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 9 9 9 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.067060971 0.001978611 -0.012158915 -0.019502532 0.004059643 0.068555986 -0.037124661 -0.045871494 -0.040301800 -0.020056259 0.014480503 -0.005930612 -0.008591175 -0.007429636 -0.013869228 -0.003154455 0.025854676 0.006845166 0.013312995 -0.002535125 0.005599952 -0.001204338 0.013954124 0.004071403 0.006514516 -0.012378579 -0.001368008 0.050813084 0.055695255 0.042542189 0.033124889 0.067140233 0.040126760 -0.070904532 0.015011341 0.004183282 0.003988761 0.001696470 -0.007433803 -0.001753727 -0.003397836 -0.006712987 -0.007734020 0.005043679 0.004245181 -0.000834577 -0.016560607 -0.009833875 0.006141323 -0.003251517 0.000661701 0.017410384 0.009623718 0.009043244 -0.012852093 -0.024871741 -0.013632157 -0.009792583 0.009359883 -0.001160283 -0.005855864 -0.008790466 -0.005686964 -0.003512852 -0.003763277 -0.001716888 0.002062711 0.009491364 0.003808780 0.008422261 -0.011436526 0.000288646 0.011912838 -0.001083785 0.004643912 0.004592155 -0.008772579 -0.001038955 -0.040153775 -0.047391694 -0.034679947 -0.028068928 -0.037021045 -0.026512698 0.058054931 -0.017808551 0.000276319 0.010997950 -0.002003480 0.004672797 -0.011598929 0.026738443 -0.010501824 -0.004383070 -0.003601116 0.004442958 0.004325636 0.004518545 0.001337567 -0.004690962 -0.003372145 -0.005846879 0.006987832 0.001333012 0.003416134 -0.001151075 -0.003751166 -0.001838721 0.001032775 0.002303999 -0.000857436 0.000376927 0.003796978 -0.002104547 -0.002111304 0.001773152 0.002963308 0.000152085 0.002159441 0.000054492 -0.000344445 0.001795069 0.001170125 -0.005771943 -0.004196611 0.000656946 -0.003451343 -0.006472242 -0.003655235 -0.002685586 -0.002046924 -0.006765089 0.070904532 0.020108304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1706.39932796475 -1706.39935149917 -0.000023534425 -1706.39934885987 0.000002639308 -1706.39935191171 -0.000003051840 -1706.39935192921 -0.000000017506 -1706.39935195698 -0.000000027768 -1706.39935195791 -0.000000000927 -1706.39935195796 -0.000000000053 -1706.39935195799 -0.000000000035 -1706.39935196 9 1.699082278114e+03 -1.054879327260e+04 3.871545086129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361358 IEndB= 361358 NGot= 939524096 MDV= 939292611 LenX= 939292611 LenY= 939179274 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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-18.859617 -18.835944 -18.835458 -18.834034 -18.828849 -18.822069 -18.798648 -18.775682 -18.753066 -10.185709 -10.091403 -10.051080 -10.046459 -10.046055 -10.016805 -10.013632 -10.006680 -10.002510 -9.993490 -9.982922 -9.973340 -9.965509 -9.958609 -9.946695 -9.942463 -9.941048 -9.928515 -9.916056 -1.221444 -1.144566 -1.141538 -1.071627 -1.038562 -1.024752 -1.013023 -1.004956 -0.981371 -0.968533 -0.966792 -0.949335 -0.826807 -0.808549 -0.776162 -0.749847 -0.732678 -0.715389 -0.706563 -0.699234 -0.673783 -0.649962 -0.622126 -0.615598 -0.597929 -0.588859 -0.572714 -0.565635 -0.559114 -0.548416 -0.541428 -0.538371 -0.527338 -0.516601 -0.498108 -0.484969 -0.480801 -0.474539 -0.470123 -0.457520 -0.453893 -0.447173 -0.442754 -0.436707 -0.431898 -0.423806 -0.418578 -0.415464 -0.414170 -0.413489 -0.407007 -0.397837 -0.395699 -0.392745 -0.389742 -0.387913 -0.383929 -0.378070 -0.370877 -0.370177 -0.367847 -0.362629 -0.353472 -0.348754 -0.348033 -0.344842 -0.342435 -0.333385 -0.328862 -0.322625 -0.319537 -0.318464 -0.311644 -0.292909 -0.285739 -0.283168 -0.267629 -0.259626 -0.249409 -0.233512 -0.220154 -0.200891 -0.121592 -0.119318 -0.077366 -0.059652 -0.041412 -0.019224 0.003425 0.011130 0.015327 0.022746 0.025979 0.039734 0.045639 0.052422 0.056090 0.059129 0.066926 0.070995 0.074891 0.077047 0.086155 0.087618 0.100158 0.102585 0.113475 0.113996 0.118923 0.125121 0.135872 0.136370 0.137678 0.146649 0.148899 0.156439 0.160095 0.172144 0.175869 0.186185 0.187102 0.192444 0.195892 0.200416 0.203445 0.207549 0.213835 0.219435 0.227946 0.230215 0.236363 0.239996 0.244360 0.246904 0.253522 0.255265 0.258037 0.261356 0.263770 0.271038 0.278916 0.286485 0.294813 0.300750 0.302015 0.308252 0.311311 0.314679 0.317889 0.324408 0.333255 0.335010 0.341563 0.350330 0.352572 0.360559 0.366965 0.369538 0.376466 0.381819 0.383141 0.387183 0.391203 0.397600 0.401701 0.407785 0.412491 0.419653 0.430198 0.434774 0.442750 0.449389 0.458917 0.462815 0.472976 0.479241 0.488025 0.497093 0.501203 0.510681 0.519081 0.522072 0.544034 0.553881 0.566914 0.573568 0.575081 0.587121 0.588310 0.598095 0.609210 0.625179 0.632454 0.651997 0.659175 0.667821 0.689428 0.710753 0.715204 0.724675 0.740941 0.750800 0.757071 0.759117 0.769884 0.780215 0.787434 0.793888 0.797665 0.806816 0.816971 0.819380 0.832445 0.837003 0.850466 0.859282 0.870606 0.877461 0.879215 0.891009 0.901447 0.912539 0.922873 0.925480 0.932842 0.945618 0.960413 0.969789 0.978268 0.988679 0.991111 0.997895 1.010011 1.014411 1.028059 1.031377 1.045881 1.062914 1.069313 1.071971 1.079545 1.081468 1.091467 1.093697 1.120871 1.128877 1.138591 1.161803 1.170651 1.176439 1.180563 1.192729 1.205950 1.232690 1.238008 1.257703 1.277097 1.292364 1.370878 1.387067 1.434468 1.494684 1.597884 1.651930 1.665362 1.705420 1.715593 1.719603 1.754558 1.792447 1.820625 1.850388 1.864981 2.167008 22.210190 22.257290 22.390163 22.417146 22.456300 22.485253 22.504034 22.506329 22.531354 22.562191 22.577607 22.581690 22.604484 22.631817 22.666100 22.683425 22.710901 22.757781 22.805496 41.442486 41.477849 41.488657 41.493845 41.519414 41.532325 41.539808 41.550887 41.558030 52.870361 52.907572 53.028445 37.166367 37.166862 37.166839 29.114657 29.115988 29.114947 29.115377 29.115410 29.116620 29.117868 29.116261 29.116803 15.964814 15.956239 15.958983 15.955751 15.959625 15.955692 15.953386 15.953088 15.958175 15.955531 15.958019 15.953482 15.955130 15.951803 15.950194 15.952487 15.951028 15.955977 15.955488 3.284715 3.863360 3.871339 2.453401 2.406898 2.504560 2.541968 2.635159 2.769725 2.607254 2.724588 2.654797 1.688431 1.589868 1.679122 1.922716 1.744030 1.886692 1.643740 2.211141 1.716717 1.749205 2.203646 1.853259 1.710005 1.880614 1.855470 1.610340 1.894472 2.698409 2.250007 1.927811 1.692649 1.394052 1.679235 1.701990 1.772279 1.718905 1.728544 2.253388 1.153403 1.859369 1.067676 1.861802 1.712257 1.442411 2.538721 2.308461 2.839610 2.006153 1.823472 1.586011 1.975520 1.955565 2.560751 2.316414 3.230776 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1.17440 0.81361 0.76619 0.39576 0.90957 0.82701 0.80667 0.03750 0.05172 0.12825 1.17417 0.81382 0.73687 0.48204 0.90134 0.88620 0.87567 -0.05808 -0.11679 0.16048 1.17450 0.81359 0.76305 0.45010 0.87818 0.91194 0.75164 -0.07832 -0.04793 0.10713 1.17418 0.81406 0.73574 0.56747 0.88896 0.91983 0.87101 0.15612 0.16966 0.24617 1.17446 0.81373 0.77173 0.38034 0.88260 0.79726 0.84087 0.07005 -0.06931 0.14303 1.17423 0.81415 0.72423 0.64122 0.86213 0.90138 0.92513 0.09326 0.14816 0.20123 1.17426 0.81383 0.74260 0.49528 0.89635 0.88389 0.86176 0.08249 -0.03274 0.16720 1.17424 0.81416 0.72285 0.65332 0.90294 0.86999 0.91460 0.14853 0.12514 0.20039 1.17464 0.81374 0.78886 0.36387 0.84756 0.87799 0.73484 0.14901 0.10908 0.14299 1.17463 0.81370 0.79805 0.25425 0.76538 0.91086 0.76512 0.19397 0.10167 0.14524 1.17455 0.81414 0.81371 0.19375 0.84909 0.85120 0.77091 0.05775 0.06665 0.13542 1.17435 0.81428 0.74972 0.69571 0.94610 0.76735 0.91998 0.19344 0.10886 0.16099 1.17489 0.81376 0.82243 0.32924 0.72545 0.84823 0.70867 0.07879 0.10797 0.06836 0.50818 0.18151 0.51531 0.21507 0.50976 0.20974 0.50598 0.18171 0.50847 0.21802 0.48204 0.14785 0.50728 0.22944 0.50757 0.23160 0.50691 0.23744 0.50680 0.23667 0.51017 0.24883 0.51192 0.23619 0.51097 0.25599 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 F F F O O 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 H H H H H H H H H H H H H -0.152333 -0.147762 -0.130483 -0.156439 -0.219348 -0.442330 -0.254406 -0.283942 -0.265471 -0.166934 -0.141245 -0.160231 -0.326585 -0.101658 -0.157416 0.076162 -0.035457 0.282928 0.089311 0.144283 0.276130 -0.543208 0.195241 -0.485119 -0.084912 -0.526158 -0.002587 0.077129 0.272839 -0.530767 0.322210 0.310303 0.269613 0.280505 0.312303 0.273509 0.370105 0.263282 0.260827 0.255648 0.256528 0.240997 0.251892 0.233044 0.00000 1.87635014e-02 -1.94919946e+00 -2.20688433e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0477 -4.9544 -5.6093 7.4842 -218.4398 -163.8159 -174.1691 -31.9625 -13.7975 -0.0131 -32.9648 21.6590 11.3058 -31.9625 -13.7975 -0.0131 1.9616 -70.2537 12.3321 -11.5822 -116.2354 -77.6565 -24.0657 -13.3448 -53.8047 -40.3576 -10876.6247 -3538.8928 -2171.5341 -527.7623 -463.4273 -148.4039 61.8306 -110.7126 -60.1995 -2471.3742 -2129.7958 -924.8735 -165.1029 -110.7374 -129.5363 0 -1706.399352 7.906E-9 3.95E-5 -24.5085357,16.102941,8.4055947,-23.7633281,-10.2580901,-0.0097613 C01 [X(C19H13F3O9)] 0.0187635 -1.9491995 -2.2068843 @ -0.000002633 -0.000017755 0.000025173 -0.000023488 -0.000051899 -0.000000538 0.000004856 0.000002296 0.000013619 0.000019384 0.000025719 -0.000115622 0.000064950 -0.000052837 -0.000001218 -0.000005478 0.000012969 0.000049390 -0.000021096 0.000179807 -0.000090200 0.000075639 0.000030498 0.000048868 0.000015605 0.000003867 0.000014829 0.000007600 -0.000014002 -0.000023623 0.000014645 0.000005279 0.000022989 0.000118255 -0.000013138 -0.000020624 0.000027491 0.000023561 -0.000006158 -0.000109476 0.000049966 0.000084350 0.000027073 -0.000004600 -0.000017121 0.000011745 -0.000003980 0.000001157 0.000050228 -0.000080054 0.000115576 -0.000043622 0.000016479 -0.000047717 -0.000022089 -0.000041004 -0.000020757 0.000017495 -0.000012760 0.000001208 -0.000012005 -0.000020770 0.000000970 0.000006149 -0.000000348 0.000004867 -0.000009540 0.000010562 0.000005154 -0.000000337 -0.000002424 -0.000049656 0.000026073 0.000010036 0.000007901 -0.000004102 0.000003910 0.000020590 -0.000034099 -0.000006768 0.000037481 -0.000071211 -0.000002133 -0.000080490 -0.000132171 -0.000070305 0.000083898 0.000002230 -0.000000141 0.000002024 0.000017117 0.000071709 -0.000010158 0.000003920 -0.000005759 0.000008992 0.000008470 -0.000013158 0.000000584 -0.000006929 -0.000001660 -0.000004362 -0.000003142 -0.000001261 -0.000021212 -0.000000631 -0.000001687 0.000003787 0.000003694 0.000004156 -0.000032611 -0.000011430 -0.000002139 0.000006750 -0.000010349 -0.000013049 0.000003130 0.000005190 -0.000005692 -0.000013551 0.000012926 -0.000002639 -0.000010505 -0.000004631 -0.000000751 0.000003072 -0.000007322 -0.000004755 -0.000000004 -0.000004953 -0.000003343 -0.000000232 429.19310959999973 AuxInfo=1/0/N:30,24,26,22,21,27,23,18,25,20,16,13,15,19,28,14,17,29,31,1,2,3,10,6,11,12,9,5,8,4,7/E:(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,23.1,25.1,26.1/rA:44FFFOOOOOOO1O1O1CCCC3CC3C3C3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s4s5s13;s6s13;s13;s4s7s15;s5s16;s8s16;s19;s20;s18;s9s20s22;s21;s21;s24;s10s25s26;s8s11s25;s7s12;s9;s1s2s3s29;s13;s14;s15;s17;s22;s6;s24;s24;s26;s26;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000188184 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H13F3O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 429.19310959999973 0 1 AuxInfo=1/0/N:30,24,26,22,21,27,23,18,25,20,16,13,15,19,28,14,17,29,31,1,2,3,10,6,11,12,9,5,8,4,7/E:(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,23.1,25.1,26.1/rA:44FFFOOOOOOO1O1O1CCCC3CC3C3C3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s4s5s13;s6s13;s13;s4s7s15;s5s16;s8s16;s19;s20;s18;s9s20s22;s21;s21;s24;s10s25s26;s8s11s25;s7s12;s9;s1s2s3s29;s13;s14;s15;s17;s22;s6;s24;s24;s26;s26;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1695.inp" -scrdir="/scratch/" chk=000188184-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 000188184 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 19 19 19 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000045 0.020903 0.004435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.398506e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3271.7665573131 336 796 336 113 113 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429.19310959999973 AuxInfo=1/0/N:30,24,26,22,21,27,23,18,25,20,16,13,15,19,28,14,17,29,31,1,2,3,10,6,11,12,9,5,8,4,7/E:(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,23.1,25.1,26.1/rA:44FFFOOOOOOO1O1O1CCCC3CC3C3C3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s4s5s13;s6s13;s13;s4s7s15;s5s16;s8s16;s19;s20;s18;s9s20s22;s21;s21;s24;s10s25s26;s8s11s25;s7s12;s9;s1s2s3s29;s13;s14;s15;s17;s22;s6;s24;s24;s26;s26;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273829 0.000000 2.267927 2.268428 0.000000 4.448715 5.174307 5.374374 0.000000 3.985978 5.421137 5.770097 2.433244 0.000000 6.365832 6.091466 7.125809 3.058550 4.615116 0.000000 2.809416 2.822225 3.605523 2.411114 3.300169 3.637585 0.000000 5.932041 5.716854 7.529157 5.214988 4.699576 4.195535 4.540436 0.000000 4.726711 5.734554 6.871955 6.856647 4.925013 7.912207 5.874403 4.878866 0.000000 8.922601 8.213572 10.379780 9.652026 8.849687 8.441921 8.396153 4.561360 6.313128 0.000000 7.846593 7.136554 9.207043 7.276528 7.007415 5.520869 6.421464 2.314233 6.447638 3.141173 0.000000 3.439949 3.422350 2.768162 3.338473 4.810640 5.030900 2.353738 6.871327 7.721442 10.583504 8.635250 0.000000 5.078742 5.527288 6.560519 2.438762 2.468848 2.513958 3.088341 3.007927 5.709701 7.557138 5.108419 5.105143 0.000000 4.758227 5.706568 6.187128 1.460817 1.501317 3.280943 3.080799 4.463973 6.041643 8.940708 6.646972 4.586482 1.567169 0.000000 5.016152 4.886711 6.019598 2.397921 3.523024 1.458413 2.426345 3.340887 6.535070 7.712183 5.082587 4.292783 1.566963 2.478746 0.000000 4.436406 5.036193 6.265087 3.362720 2.332167 3.814135 3.217190 2.370323 4.219928 6.622444 4.682723 5.463276 1.508627 2.395907 2.577008 0.000000 4.195023 4.276517 4.892495 1.438158 3.251309 2.388102 1.512014 4.598964 6.792169 8.862688 6.453113 2.857119 2.431642 2.361802 1.537273 3.265706 0.000000 3.745046 4.963564 5.781586 3.310119 1.400203 4.771577 3.304041 3.656734 3.704542 7.538837 5.958007 5.260680 2.391292 2.340518 3.483781 1.403755 3.605622 0.000000 4.908106 5.145831 6.752691 4.648673 3.629097 4.524588 3.977256 1.388965 3.710659 5.240152 3.595513 6.318840 2.643771 3.781189 3.351281 1.397681 4.265764 2.410517 0.000000 4.814480 5.216166 6.822564 5.651637 4.209454 5.911512 4.712396 2.479062 2.401281 4.900392 4.193411 6.949624 3.926058 4.786490 4.650286 2.469883 5.332280 2.814639 1.439635 0.000000 5.850022 5.879622 7.714527 6.948981 5.641405 6.797792 5.807176 2.829761 2.892270 3.593727 3.701127 8.037179 5.091526 6.126499 5.641586 3.746073 6.466433 4.250642 2.448482 1.438994 0.000000 3.586167 5.035395 5.828614 4.555391 2.472784 6.089085 4.130484 4.246211 2.459903 7.394637 6.402561 5.955052 3.743379 3.698629 4.734548 2.478558 4.784661 1.405548 2.858921 2.499218 3.848967 0.000000 4.159088 5.143223 6.355035 5.571790 3.719609 6.548806 4.743615 3.763325 1.392896 6.163109 5.633000 6.751731 4.316929 4.711972 5.187577 2.829015 5.512292 2.401906 2.467158 1.446370 2.570411 1.411907 0.000000 6.507724 6.587058 8.355724 8.254793 6.764628 8.293238 6.984647 4.340008 2.816594 3.690246 4.860661 9.088590 6.531593 7.442295 7.094851 5.116841 7.803985 5.368308 3.910048 2.657914 1.521944 4.629004 3.218846 0.000000 6.744869 6.396431 8.416027 7.350787 6.392932 6.589106 6.217750 2.459735 4.292665 2.468796 2.454129 8.491604 5.296230 6.579144 5.642549 4.212873 6.701186 5.071070 2.816145 2.478286 1.401427 4.975236 3.836625 2.407607 0.000000 7.767110 7.496926 9.447351 9.344497 8.056031 8.942153 7.998924 4.842475 4.362716 2.491477 4.598610 10.130522 7.464141 8.560641 7.881587 6.172977 8.750411 6.657956 4.832771 3.848666 2.438935 6.074393 4.681910 1.547140 2.433816 0.000000 7.870677 7.370672 9.458338 8.818426 7.829296 7.958666 7.556618 3.887995 5.056913 1.256267 3.143552 9.766631 6.781366 8.065729 7.065096 5.691936 8.116922 6.478678 4.294285 3.749956 2.381386 6.220635 4.948228 2.473725 1.489403 1.543647 0.000000 6.875660 6.389748 8.410836 6.674553 6.103304 5.428368 5.743151 1.500133 5.215090 3.099233 1.235166 8.035386 4.505565 5.959525 4.693301 3.778741 5.947608 4.942553 2.533544 2.967266 2.520024 5.248169 4.411233 3.805397 1.450951 3.841927 2.608017 0.000000 2.452733 2.450609 2.435868 3.119923 4.118858 4.729812 1.380238 5.852696 6.544697 9.450170 7.657643 1.237739 4.394961 4.080427 3.700385 4.490066 2.467953 4.301427 5.228275 5.766699 6.830185 4.902441 5.587783 7.855206 7.331861 8.909100 8.592795 6.972634 0.000000 4.747724 6.175238 6.859908 7.275340 5.198537 8.804307 6.423609 6.193221 1.471739 7.740213 7.888266 7.959453 6.528118 6.528858 7.399827 5.127844 7.402285 4.252113 4.923492 3.756872 4.363485 2.848404 2.457025 4.141596 5.763814 5.658280 6.485436 6.653507 6.867286 0.000000 1.413028 1.410089 1.396328 4.389842 4.675054 5.974305 2.374386 6.138989 5.853086 9.165124 7.872000 2.472834 5.259748 5.051697 4.767002 4.908305 3.800802 4.540382 5.371170 5.523392 6.457356 4.691431 5.175976 7.229137 7.121541 8.320886 8.237449 7.060265 1.555345 6.053911 0.000000 6.166742 6.564469 7.654845 3.218024 3.233038 2.567107 4.142555 3.095531 6.309993 7.576252 4.953686 6.089146 1.102111 2.235780 2.196753 2.194858 3.303716 3.174114 3.050926 4.393423 5.424609 4.470324 4.935224 6.895280 5.453706 7.708003 6.903288 4.514790 5.449811 7.197610 6.352999 0.000000 5.708575 6.770193 7.096025 2.062515 2.092541 3.722991 4.109319 5.215274 6.783993 9.702509 7.332232 5.350328 2.308371 1.096848 3.286506 3.240104 3.211130 3.124388 4.598487 5.602187 6.935730 4.411661 5.484886 8.243619 7.367914 9.360587 8.850620 6.704790 5.007769 7.191086 6.038393 2.524242 0.000000 4.899417 4.379042 5.875597 3.315015 4.117914 2.133487 2.482530 2.767303 6.215636 6.844865 4.311894 4.523384 2.222434 3.360606 1.103823 2.667342 2.199652 3.724785 2.983767 4.210995 5.006743 4.771988 4.943936 6.438851 4.886716 7.107889 6.243527 3.942400 3.759973 7.209348 4.575333 2.825965 4.263520 0.000000 4.793848 4.591923 5.003556 2.068652 4.244053 2.536264 2.149401 5.457386 7.814573 9.606857 7.106973 2.568474 3.401705 3.274752 2.247374 4.340427 1.098886 4.693976 5.271672 6.352028 7.419328 5.844628 6.563532 8.752434 7.562914 9.632654 8.937950 6.732381 2.622657 8.399922 4.118403 4.129939 3.946781 2.811014 0.000000 3.563197 5.387277 5.788645 4.927882 2.737813 6.875490 4.637451 5.334592 2.765241 8.350822 7.488048 6.127611 4.554006 4.173272 5.535740 3.453513 5.344634 2.169020 3.948335 3.501128 4.765374 1.090267 2.202751 5.332773 5.974011 6.841746 7.146281 6.324530 5.165779 2.550712 4.839903 5.301491 4.769614 5.664830 6.353811 0.000000 7.000201 6.586939 7.842400 3.956567 5.216527 0.989940 4.338941 3.871940 8.076454 7.901368 4.862646 5.897098 2.868533 3.942581 2.015199 4.030925 3.256465 5.179443 4.487380 5.907397 6.629149 6.448260 6.731753 8.140999 6.232209 8.641290 7.535310 4.950791 5.505066 9.091049 6.637432 2.641034 4.348998 2.325530 3.453514 7.325677 0.000000 5.941260 6.004861 7.696640 8.274119 6.814772 8.561162 6.791400 4.876786 2.559737 4.416790 5.554685 8.732341 6.818431 7.598397 7.273905 5.376818 7.791188 5.451219 4.294854 2.974283 2.165142 4.570718 3.206713 1.104215 3.160123 2.225308 3.250107 4.482138 7.495744 3.712041 6.680135 7.334925 8.468139 6.594515 8.704923 5.146091 8.508757 0.000000 6.897062 7.292901 8.888001 8.559782 6.814587 8.804337 7.516731 4.882122 2.573137 4.418676 5.564778 9.616521 6.830001 7.618866 7.599320 5.376851 8.283241 5.454420 4.295783 2.974598 2.166159 4.576148 3.212524 1.104289 3.162921 2.225957 3.252055 4.488793 8.392767 3.746314 7.777993 7.137524 8.324593 7.067683 9.288809 5.158504 8.677917 1.755493 0.000000 8.693661 8.553543 10.454702 10.149792 8.726381 9.735021 8.950352 5.560046 4.889698 2.815961 5.195173 11.118541 8.175703 9.262274 8.716265 6.883350 9.638834 7.336617 5.561620 4.567570 3.210720 6.707396 5.318885 2.223011 3.184447 1.104469 2.171112 4.526477 9.895443 6.099659 9.324454 8.322540 9.988314 7.997495 10.553411 7.429000 9.391819 2.986360 2.410093 0.000000 7.948379 7.474092 9.451799 9.907735 8.726238 9.514237 8.344386 5.556229 4.881473 2.815500 5.186016 10.355450 8.166308 9.245329 8.431772 6.883487 9.215435 7.333944 5.561254 4.567312 3.210311 6.703015 5.314706 2.222566 3.182905 1.104488 2.170285 4.521217 9.139137 6.077029 8.420723 8.494645 10.109494 7.579039 10.038480 7.419403 9.235168 2.408549 2.985985 1.772949 0.000000 3.871334 5.447765 5.897885 6.869055 4.965950 8.624089 5.885121 6.426575 2.131362 8.269347 8.225299 7.184591 6.466316 6.320660 7.188724 5.159036 6.979820 4.168668 5.125193 4.107520 4.854673 2.830704 2.769811 4.771569 6.221228 6.278522 7.023829 7.004153 6.138024 1.105478 5.215194 7.264864 7.041090 7.018995 7.911695 2.348567 9.009276 4.183093 4.580028 6.851696 6.588951 0.000000 5.556573 6.829476 7.545740 8.347290 6.295507 9.786008 7.373345 6.928828 2.050886 7.860205 8.418381 8.873299 7.542162 7.611464 8.376580 6.104421 8.413521 5.315056 5.743778 4.450960 4.757125 3.918978 3.325323 4.172100 6.139933 5.580690 6.629142 7.196484 7.768575 1.099084 6.827814 8.186198 8.279458 8.107473 9.396853 3.643969 10.029724 3.641590 3.683768 5.917156 5.889056 1.806176 0.000000 5.251291 6.892866 7.423715 7.237796 4.971257 8.909553 6.752617 6.473176 2.132653 8.313795 8.281195 8.277176 6.508874 6.363946 7.561058 5.187317 7.565635 4.185365 5.160966 4.136748 4.888248 2.835588 2.785028 4.795496 6.263680 6.309283 7.064725 7.054003 7.248269 1.105771 6.604669 7.092899 6.877988 7.515282 8.593743 2.340772 9.215197 4.562690 4.234839 6.642085 6.856491 1.813489 1.805512 0.000000 C19H13F3O9 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 0 429.19310959999973 AuxInfo=1/0/N:30,24,26,22,21,27,23,18,25,20,16,13,15,19,28,14,17,29,31,1,2,3,10,6,11,12,9,5,8,4,7/E:(20,21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,23.1,25.1,26.1/rA:44FFFOOOOOOO1O1O1CCCC3CC3C3C3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s4s5s13;s6s13;s13;s4s7s15;s5s16;s8s16;s19;s20;s18;s9s20s22;s21;s21;s24;s10s25s26;s8s11s25;s7s12;s9;s1s2s3s29;s13;s14;s15;s17;s22;s6;s24;s24;s26;s26;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1998181 0.1035938 0.0900325 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= 22578 NPrTT= 119031 LenC2= 18481 LenP2D= 56687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.76D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 318 319 319 319 322 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1705.82393127782 -1705.77930837565 0.044622902175 -1705.48063353057 0.298674845079 -1703.96532481570 1.515308714866 -1703.96546699185 -0.000142176144 -1702.14900794214 1.816459049711 -1703.69739776940 -1.548389827265 -1700.88937187401 2.808025895396 -1706.24127143841 -5.351899564402 -1706.24282338571 -0.001551947307 -1706.22308278354 0.019740602180 -1706.39161183023 -0.168529046699 -1706.39644921509 -0.004837384852 -1706.39906219314 -0.002612978050 -1706.39931222718 -0.000250034045 -1706.39935283531 -0.000040608128 -1706.39936344799 -0.000010612680 -1706.39936561478 -0.000002166788 -1706.39936595066 -0.000000335879 -1706.39936616253 -0.000000211869 -1706.39936619300 -0.000000030472 -1706.39936619432 -0.000000001322 -1706.39936619465 -0.000000000331 -1706.39936619472 -0.000000000074 -1706.39936619512 -0.000000000391 -1706.39936620 25 1.699082172588e+03 -1.054879316101e+04 3.871545064915e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361906 IEndB= 361906 NGot= 939524096 MDV= 939292063 LenX= 939292063 LenY= 939178726 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523316 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 8.04D+02 1.85D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 2.80D+02 2.39D+00. 132 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.56D+00 1.07D-01. 132 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 1.54D-03 3.09D-03. 118 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 5.57D-07 5.27D-05. 28 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 5.56D-11 6.88D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 1.86D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 677 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.555 4.846 258.785 -55.125 28.937 180.229 598.131 -45.355 532.085 -167.121 112.949 357.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10504.300S 2017-10-26T02:32:46.000+02:00 -24.33358 -24.33308 -24.33247 -18.85962 -18.83594 -18.83546 -18.83403 -18.82885 -18.82207 -18.79865 -18.77568 -18.75307 -10.18571 -10.09140 -10.05108 -10.04646 -10.04606 -10.01681 -10.01363 -10.00668 -10.00251 -9.99349 -9.98292 -9.97334 -9.96551 -9.95861 -9.94670 -9.94246 -9.94105 -9.92852 -9.91606 -1.22144 -1.14456 -1.14154 -1.07163 -1.03856 -1.02475 -1.01302 -1.00495 -0.98137 -0.96853 -0.96679 -0.94934 -0.82681 -0.80855 -0.77617 -0.74985 -0.73268 -0.71539 -0.70656 -0.69923 -0.67378 -0.64996 -0.62213 -0.61560 -0.59793 -0.58886 -0.57271 -0.56564 -0.55911 -0.54841 -0.54143 -0.53837 -0.52734 -0.51660 -0.49811 -0.48497 -0.48080 -0.47454 -0.47012 -0.45752 -0.45389 -0.44717 -0.44275 -0.43671 -0.43190 -0.42381 -0.41858 -0.41546 -0.41417 -0.41349 -0.40701 -0.39784 -0.39570 -0.39275 -0.38974 -0.38791 -0.38393 -0.37807 -0.37087 -0.37018 -0.36785 -0.36263 -0.35347 -0.34876 -0.34803 -0.34484 -0.34244 -0.33339 -0.32886 -0.32263 -0.31954 -0.31846 -0.31164 -0.29291 -0.28574 -0.28317 -0.26763 -0.25963 -0.24941 -0.23351 -0.22016 -0.20089 -0.12159 -0.11932 -0.07737 -0.05965 -0.04141 -0.01922 0.00343 0.01113 0.01533 0.02275 0.02598 0.03973 0.04564 0.05242 0.05609 0.05913 0.06692 0.07099 0.07489 0.07704 0.08615 0.08762 0.10016 0.10258 0.11347 0.11399 0.11892 0.12512 0.13587 0.13637 0.13768 0.14665 0.14890 0.15644 0.16009 0.17214 0.17587 0.18618 0.18710 0.19243 0.19588 0.20041 0.20344 0.20755 0.21383 0.21943 0.22794 0.23020 0.23633 0.23998 0.24436 0.24690 0.25350 0.25527 0.25802 0.26135 0.26377 0.27103 0.27891 0.28649 0.29481 0.30075 0.30201 0.30825 0.31130 0.31467 0.31789 0.32440 0.33325 0.33500 0.34156 0.35034 0.35256 0.36057 0.36695 0.36954 0.37646 0.38182 0.38314 0.38717 0.39120 0.39759 0.40168 0.40779 0.41248 0.41965 0.43019 0.43477 0.44275 0.44938 0.45891 0.46281 0.47297 0.47924 0.48802 0.49709 0.50120 0.51068 0.51906 0.52207 0.54403 0.55388 0.56690 0.57357 0.57508 0.58712 0.58831 0.59809 0.60921 0.62518 0.63245 0.65200 0.65918 0.66782 0.68943 0.71075 0.71521 0.72468 0.74094 0.75080 0.75707 0.75912 0.76988 0.78022 0.78743 0.79388 0.79766 0.80682 0.81697 0.81938 0.83244 0.83700 0.85046 0.85928 0.87060 0.87746 0.87921 0.89100 0.90145 0.91254 0.92287 0.92548 0.93284 0.94561 0.96041 0.96979 0.97827 0.98867 0.99111 0.99789 1.01001 1.01440 1.02805 1.03138 1.04587 1.06291 1.06931 1.07197 1.07954 1.08145 1.09144 1.09368 1.12087 1.12888 1.13859 1.16180 1.17065 1.17643 1.18056 1.19273 1.20594 1.23269 1.23801 1.25770 1.27709 1.29236 1.37087 1.38707 1.43446 1.49468 1.59789 1.65193 1.66536 1.70542 1.71559 1.71961 1.75456 1.79245 1.82063 1.85038 1.86499 2.16702 22.21019 22.25729 22.39016 22.41714 22.45630 22.48525 22.50403 22.50633 22.53135 22.56219 22.57760 22.58169 22.60448 22.63181 22.66610 22.68342 22.71090 22.75778 22.80549 41.44249 41.47785 41.48866 41.49384 41.51941 41.53232 41.53981 41.55088 41.55803 52.87036 52.90757 53.02845 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 F F F O O 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 H H H H H H H H H H H H H -0.152334 -0.147767 -0.130480 -0.156444 -0.219342 -0.442312 -0.254402 -0.283928 -0.265479 -0.166924 -0.141249 -0.160223 -0.326613 -0.101630 -0.157510 0.076079 -0.035387 0.283032 0.089209 0.144337 0.276093 -0.543249 0.195298 -0.485117 -0.084874 -0.526142 -0.002621 0.077133 0.272811 -0.530759 0.322222 0.310316 0.269615 0.280516 0.312297 0.273514 0.370104 0.263286 0.260834 0.255646 0.256523 0.240997 0.251890 0.233037 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 28 29 30 31 F F F O O 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 -0.152334 -0.147767 -0.130480 -0.156444 -0.219342 -0.072208 -0.254402 -0.283928 -0.265479 -0.166924 -0.141249 -0.160223 -0.016297 0.167985 0.123006 0.076079 0.276910 0.283032 0.089209 0.144337 0.276093 -0.269735 0.195298 0.039002 -0.084874 -0.013973 -0.002621 0.077133 0.272811 0.195166 0.322222 0.00000 -1.69199053e-02 1.99202438e+00 2.16828108e+00 3.12555494e+02 4.84647777e+00 2.58785008e+02 -5.51246298e+01 2.89367484e+01 1.80228652e+02 -9.0993 -3.6776 0.0002 0.0006 0.0009 6.5933 12.3698 17.7073 21.7716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3263 17.6678 21.7386 34.8985 43.4580 56.1353 58.2594 72.2308 85.4780 93.9234 116.1928 126.1388 139.3470 156.9070 188.0969 199.4248 203.9584 217.2915 224.1795 238.0618 239.0253 261.3466 283.6300 290.3758 294.2383 315.1560 325.7509 328.5212 365.7023 367.4275 392.2061 404.5702 436.0807 447.4685 465.7053 480.5378 494.8831 520.2846 528.2855 534.5813 549.3536 569.3690 602.9498 608.1099 624.3045 642.5631 661.7717 667.8805 680.4342 703.4048 718.4687 723.1814 742.0626 759.8710 767.3791 780.5656 805.8534 809.3640 830.7112 838.0935 844.1450 871.8976 880.0808 900.3706 921.7490 933.0806 967.1973 990.5486 998.7720 1005.1393 1012.3320 1021.8094 1038.9735 1041.2643 1041.9467 1064.0105 1079.2425 1096.5501 1113.7577 1129.4766 1139.2772 1159.5879 1173.4828 1193.4213 1198.0278 1198.6022 1212.5729 1229.1217 1244.4308 1250.9292 1265.7489 1274.2272 1283.2446 1289.0691 1296.3999 1312.1576 1324.6665 1350.6828 1391.3298 1398.5359 1426.2544 1439.9308 1442.5576 1465.4299 1471.2018 1477.3840 1483.1236 1544.2863 1602.4487 1625.7638 1630.8507 1679.1609 1735.6061 2978.4409 3014.4401 3024.9568 3055.8060 3056.7021 3059.7979 3075.6388 3081.1319 3131.7546 3138.8605 3140.3287 3202.9694 3580.5749 10.7560 17.4561 8.0916 6.1349 13.1189 5.8883 8.0928 7.4775 8.0525 2.9855 7.8895 4.6112 3.3676 5.0348 4.2867 7.0306 3.5386 6.0388 6.5712 8.6921 10.1101 1.9796 2.7406 2.8550 2.5945 4.9040 4.7755 5.1274 7.6633 8.7039 7.7416 7.4808 8.9682 14.4841 8.4507 10.2903 8.6450 7.8810 4.7582 5.9917 2.6691 9.2503 7.3906 3.9485 7.6723 13.0844 8.4021 7.9359 8.2451 12.6674 4.3235 6.5613 7.5780 6.6199 4.1216 9.5271 5.5645 6.8990 1.8262 2.6800 3.4717 5.4733 5.1457 6.6826 3.6337 2.8576 4.8069 2.2046 4.4599 4.1990 10.2272 4.7819 5.1073 5.0256 4.7037 3.3584 9.4877 8.2842 1.2566 2.7238 1.2156 1.4391 1.4732 1.3213 1.1333 1.4837 2.6200 1.8885 1.6924 1.6524 1.9153 3.6118 1.9936 1.5442 1.9101 1.6748 1.3060 4.0952 6.4691 1.6269 1.1993 1.2451 1.2373 1.6001 1.0553 2.8078 2.2354 7.8302 10.6421 10.1182 12.2085 12.7977 12.8211 1.0319 1.0601 1.0635 1.0870 1.0868 1.1008 1.1050 1.1009 1.0894 1.1013 1.0923 1.0921 1.0668 0.0010 0.0032 0.0023 0.0044 0.0146 0.0109 0.0162 0.0230 0.0347 0.0155 0.0628 0.0432 0.0385 0.0730 0.0894 0.1647 0.0867 0.1680 0.1946 0.2902 0.3403 0.0797 0.1299 0.1418 0.1323 0.2870 0.2986 0.3260 0.6038 0.6923 0.7016 0.7214 1.0048 1.7087 1.0798 1.4000 1.2474 1.2569 0.7824 1.0089 0.4746 1.7668 1.5830 0.8603 1.7618 3.1830 2.1680 2.0857 2.2492 3.6927 1.3149 2.0218 2.4586 2.2521 1.4300 3.4200 2.1291 2.6627 0.7425 1.1091 1.4575 2.4515 2.3482 3.1918 1.8190 1.4659 2.6494 1.2745 2.6212 2.4995 6.1752 2.9416 3.2483 3.2104 3.0087 2.2402 6.5111 5.8689 0.9184 2.0473 0.9296 1.1401 1.1952 1.1088 0.9583 1.2559 2.2697 1.6809 1.5442 1.5234 1.8080 3.4551 1.9342 1.5118 1.8914 1.6989 1.3502 4.4018 7.3783 1.8748 1.4374 1.5210 1.5170 2.0246 1.3457 3.6108 2.8970 11.0021 16.1008 15.7568 19.1312 21.2602 22.7550 5.3935 5.6756 5.7337 5.9803 5.9830 6.0720 6.1588 6.1575 6.2953 6.3927 6.3464 6.6010 8.0581 0.4779 0.1480 3.5997 0.6102 1.5743 0.0360 2.3089 1.2376 2.3621 2.7954 1.3472 0.7306 3.8425 0.6176 1.5720 2.2459 1.1765 0.3377 0.3161 0.4883 0.1588 0.8811 47.1511 31.9542 31.2451 51.3076 1.4516 7.4996 6.3784 4.2267 2.1825 11.9477 13.2242 4.1819 3.9685 7.0253 10.4420 21.1890 3.1135 11.0284 8.5251 22.4472 2.6143 5.3868 39.0925 5.8778 22.7467 12.0845 8.4056 17.3044 1.9560 6.7161 14.1155 161.0374 56.0697 44.5686 65.9405 26.6482 1.4348 14.0030 112.2654 17.1658 97.3015 189.1777 36.3568 64.0417 36.4521 0.2200 139.1022 4.6050 201.0945 66.0809 19.8873 171.2706 59.8335 118.7760 381.0036 104.5612 0.0075 30.8403 0.2782 32.1422 54.2692 72.3777 3.9146 53.9476 46.6045 53.5877 10.4008 28.8691 31.6862 28.2435 94.2158 9.3855 43.7543 4.4387 3.3671 152.3618 64.4707 8.1118 12.9666 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