Gaussian 09 GINC-KIMIK2027 CBGUSER 000227719 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.19349999999986 0 1 AuxInfo=1/0/N:13,9,7,6,8,21,12,19,22,16,10,14,11,15,20,18,17,5,4,3,1,2/CRV:6.3,8.3,9.3,15.3,16.3,17.3,18.2,20.1/rA:50OOO1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s1;;s9;s2s12;s2s11;s4s12;s3s4;s17;s18;s5s18;s19;s5s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13663.inp" -scrdir="/scratch/" chk=000227719.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 000227719 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 10 11 14 15 17 16 17 46 20 22 7 8 23 24 9 25 26 10 27 28 13 29 30 31 32 15 33 34 14 16 35 36 37 38 39 40 41 42 43 44 45 18 19 20 21 47 48 22 49 50 1.4567 1.4312 1.456 1.4381 1.2226 1.4856 1.3865 1.0278 1.3562 1.3602 1.5343 1.5321 1.1073 1.1083 1.5352 1.107 1.1072 1.5281 1.1092 1.1077 1.5271 1.1077 1.1076 1.105 1.1013 1.5356 1.1109 1.1057 1.5287 1.5335 1.1081 1.1136 1.0957 1.0959 1.096 1.1037 1.102 1.1013 1.1078 1.1145 1.1161 1.498 1.4023 1.4068 1.3969 1.094 1.1067 1.4047 1.088 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 14 16 16 17 20 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 13 13 29 1 1 1 8 8 31 1 1 1 15 15 33 14 14 14 16 16 35 9 9 9 37 37 38 2 2 2 12 12 40 2 2 2 11 11 42 4 4 4 12 12 44 3 3 4 17 17 19 18 18 21 5 5 18 19 19 22 5 5 21 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 15 17 46 46 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 8 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 12 40 41 40 41 41 11 42 43 42 43 43 12 44 45 44 45 45 4 18 18 19 20 20 21 47 47 18 48 48 22 49 49 21 50 50 114.9588 115.079 120.8719 116.0048 123.1126 118.0371 111.24 109.9019 109.8863 110.0164 109.8825 105.7698 111.4446 110.0029 109.9414 109.8195 109.7885 105.6838 110.9571 110.734 110.8838 109.2478 109.6698 105.1824 111.6839 109.8481 109.8854 109.7035 109.7138 105.8387 103.0409 108.4789 109.8027 112.6847 112.7463 109.8012 109.2534 111.565 102.4565 111.534 112.6027 109.1103 113.1726 109.7447 108.6859 109.3514 109.8685 105.7492 111.1904 111.6264 111.6031 107.4283 107.4083 107.3544 103.9176 107.9514 109.6329 112.1683 112.8894 109.9911 110.4916 111.0131 102.1912 112.369 111.5784 108.741 110.0919 109.1659 109.444 111.1684 110.7401 106.1388 121.8326 123.1617 115.0056 119.0482 122.2677 118.6536 119.0962 119.7911 121.1111 122.7031 115.8402 121.456 118.8074 120.6899 120.502 122.6868 115.93 121.3828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 15 15 15 14 14 14 17 17 17 46 46 46 16 16 46 46 22 22 20 20 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 1 1 1 33 33 33 34 34 34 16 16 16 35 35 35 36 36 36 14 14 14 35 35 35 36 36 36 3 3 4 4 17 17 20 20 17 17 19 19 18 18 47 47 19 19 49 49 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 20 20 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 31 32 15 33 34 12 40 41 11 42 43 12 44 45 12 44 45 3 18 3 18 18 48 21 50 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 13 29 30 13 29 30 13 29 30 1 31 32 1 31 32 1 31 32 37 38 39 37 38 39 37 38 39 2 42 43 2 42 43 2 42 43 2 40 41 2 40 41 2 40 41 4 44 45 4 44 45 4 44 45 19 20 19 20 21 47 21 47 5 48 5 48 22 49 22 49 5 50 5 50 -173.1565 67.1874 -52.8097 85.1581 -38.629 -155.2329 173.0252 -67.7054 52.1046 -79.9441 45.4203 161.2126 169.7942 -67.9154 47.8555 -9.0543 113.2361 -130.993 -3.1084 177.0353 175.656 -4.2003 0.679 -179.0171 0.3258 -179.9125 179.9869 57.9375 -58.0455 57.8953 -64.1541 179.8629 -58.1015 179.8491 63.8661 179.6396 58.1437 -58.2252 -58.3351 -179.831 63.8 57.7258 -63.7701 179.861 179.9872 58.0309 -58.0175 -57.8575 -179.8138 64.1377 57.9313 -64.025 179.9266 -176.7969 -60.089 64.8966 -54.4333 62.2745 -172.7398 60.3635 177.0714 -57.9429 -179.9782 60.071 -60.0683 -57.9387 -177.8895 61.9712 57.9278 -62.0231 177.8376 -160.0034 75.403 -47.0345 -36.1981 -160.7917 76.7709 86.8616 -37.7319 -160.1694 -80.4015 163.2491 38.3076 157.1466 40.7972 -84.1443 41.9439 -74.4055 160.653 60.4227 -60.6766 -178.4107 -176.9068 61.994 -55.7402 -61.2613 177.6395 59.9054 -37.161 140.8014 142.6932 -39.3445 179.2956 -0.241 1.259 -178.2776 -179.4498 0.2296 -1.4797 178.1996 -0.3296 179.9648 179.2007 -0.5049 -0.4932 179.7577 179.2129 -0.5361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88956 LenC2= 14434 LenP2D= 43679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.25D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00114 0.00185 0.00201 0.00297 0.00319 0.00379 0.00416 0.00434 0.00540 0.00653 0.00755 0.00934 0.01379 0.01516 0.01719 0.01923 0.01954 0.02093 0.02124 0.02192 0.02206 0.02283 0.02742 0.03450 0.03483 0.03518 0.03648 0.04001 0.04439 0.04601 0.04749 0.04781 0.04806 0.04814 0.05029 0.05252 0.05360 0.05476 0.05498 0.05547 0.05637 0.05680 0.05789 0.05869 0.06134 0.06566 0.08270 0.08362 0.08389 0.08415 0.08663 0.09116 0.11053 0.11337 0.11589 0.11877 0.12161 0.12240 0.12259 0.12331 0.12369 0.12883 0.13263 0.13690 0.13924 0.14340 0.15532 0.15906 0.15965 0.15986 0.16005 0.16040 0.16097 0.16594 0.18619 0.20234 0.20739 0.21705 0.21833 0.21931 0.22008 0.22287 0.22656 0.22995 0.23336 0.23421 0.23976 0.24405 0.25125 0.26463 0.26879 0.28535 0.28940 0.29096 0.29367 0.29567 0.29923 0.30334 0.30639 0.31070 0.32038 0.32280 0.32472 0.32661 0.32722 0.32774 0.32816 0.32853 0.32862 0.32889 0.32900 0.32948 0.33001 0.33027 0.33106 0.33251 0.33311 0.33444 0.33539 0.33663 0.33752 0.34043 0.34114 0.34147 0.34178 0.34373 0.35020 0.35705 0.36859 0.37448 0.38372 0.39768 0.41582 0.42815 0.43627 0.43925 0.45253 0.45741 0.51508 0.52692 0.54213 0.65798 0.82002 RFO step: Lambda=-7.59996420D-09. 1 2 0.00146852 0.00000100 0.00000067 0.00000001 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 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.79108 2.76917 2.80249 2.78558 2.41235 2.78185 2.59620 1.94412 2.58094 2.58288 2.92041 2.92186 2.09800 2.09768 2.92106 2.09769 2.09760 2.89303 2.09215 2.09253 2.91776 2.09613 2.09620 2.10253 2.10107 2.92037 2.09998 2.08689 2.90378 2.91513 2.09184 2.09026 2.08919 2.09093 2.09088 2.09760 2.09915 2.09562 2.08534 2.09926 2.08756 2.85975 2.67888 2.68396 2.66351 2.06912 2.07354 2.67332 2.06830 2.07114 1.98694 1.99767 2.12869 2.00686 2.14703 2.04735 1.96874 1.90502 1.90553 1.91419 1.91200 1.85485 1.97581 1.90846 1.90811 1.90655 1.90661 1.85437 1.96222 1.92063 1.92012 1.89487 1.89912 1.86403 1.97109 1.90515 1.90553 1.91192 1.91204 1.85444 1.87491 1.90844 1.93209 1.93526 1.92783 1.88566 1.93511 1.94192 1.84084 1.91643 1.93166 1.89648 1.99524 1.88537 1.89476 1.89132 1.91932 1.87389 1.94630 1.93734 1.93714 1.88118 1.88128 1.87781 1.88491 1.89553 1.92330 1.93141 1.93303 1.89544 1.96034 1.92255 1.83354 1.91929 1.92985 1.89577 1.93013 1.92099 1.89439 1.92116 1.93782 1.85792 2.13689 2.10999 2.03630 2.05215 2.17840 2.05261 2.08380 2.05920 2.14018 2.16148 1.99709 2.12459 2.07121 2.11486 2.09712 2.14991 2.02074 2.11254 3.08764 0.98614 -1.08935 1.48598 -0.65226 -2.70552 -3.03166 -0.93630 1.13795 -1.42488 0.72098 2.75956 2.78637 -1.37031 0.65663 -0.39145 1.73506 -2.52119 -0.01474 3.12415 -3.11718 0.02172 -0.00326 3.13020 -0.00142 3.14132 -3.13288 1.02036 -1.00312 1.01785 -1.11209 -3.13557 -1.00285 -3.13279 1.12691 -3.13297 1.03575 -1.01344 -1.00568 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0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00004 -0.00009 -0.00013 -0.00013 0.00020 0.00019 0.00020 0.00042 0.00045 0.00043 -0.00037 -0.00039 -0.00038 -0.00033 -0.00035 -0.00034 0.00023 0.00012 0.00019 0.00008 -0.00017 -0.00007 0.00006 -0.00003 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00010 0.00005 0.00005 0.00008 0.00003 0.00003 0.00009 0.00004 0.00003 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00008 0.00007 0.00007 -0.00029 -0.00031 -0.00030 -0.00025 -0.00027 -0.00026 -0.00026 -0.00028 -0.00028 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00009 -0.00011 -0.00010 -0.00005 -0.00007 -0.00006 -0.00004 -0.00006 -0.00005 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00014 0.00014 0.00012 0.00012 0.00012 0.00010 0.00012 0.00013 0.00011 0.00065 0.00077 0.00076 0.00088 0.00001 -0.00004 -0.00010 -0.00015 0.00007 -0.00004 0.00019 0.00008 0.00001 0.00002 0.00006 0.00008 0.00001 0.00011 0.00000 0.00010 -0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00004 0.00008 -0.00008 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00004 -0.00008 0.00001 0.00001 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00004 -0.00005 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00002 0.00010 -0.00006 -0.00009 0.00005 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0.00032 0.00036 0.00033 0.00031 0.00034 0.00032 0.00030 0.00116 0.00121 0.00118 0.00123 -0.00011 -0.00007 -0.00015 -0.00011 0.00020 0.00019 0.00025 0.00024 -0.00001 0.00000 -0.00005 -0.00004 0.00010 0.00018 0.00009 0.00017 2.79106 2.76914 2.80248 2.78561 2.41236 2.78186 2.59620 1.94414 2.58095 2.58288 2.92041 2.92189 2.09799 2.09768 2.92108 2.09769 2.09760 2.89303 2.09215 2.09253 2.91777 2.09613 2.09620 2.10253 2.10107 2.92038 2.09999 2.08688 2.90376 2.91512 2.09185 2.09026 2.08919 2.09093 2.09088 2.09760 2.09915 2.09563 2.08534 2.09928 2.08756 2.85977 2.67891 2.68395 2.66350 2.06912 2.07354 2.67333 2.06830 2.07114 1.98700 1.99771 2.12870 2.00683 2.14705 2.04735 1.96872 1.90501 1.90555 1.91417 1.91203 1.85486 1.97583 1.90844 1.90812 1.90655 1.90660 1.85438 1.96225 1.92063 1.92008 1.89496 1.89904 1.86404 1.97108 1.90516 1.90552 1.91194 1.91203 1.85445 1.87493 1.90844 1.93209 1.93530 1.92775 1.88567 1.93512 1.94197 1.84084 1.91638 1.93166 1.89648 1.99524 1.88535 1.89481 1.89136 1.91927 1.87389 1.94632 1.93731 1.93715 1.88118 1.88127 1.87781 1.88493 1.89556 1.92328 1.93139 1.93302 1.89546 1.96045 1.92249 1.83345 1.91934 1.92984 1.89577 1.93010 1.92103 1.89434 1.92114 1.93788 1.85791 2.13691 2.11001 2.03627 2.05215 2.17840 2.05261 2.08380 2.05917 2.14021 2.16147 1.99709 2.12460 2.07121 2.11486 2.09712 2.14991 2.02074 2.11254 3.08765 0.98609 -1.08942 1.48586 -0.65236 -2.70564 -3.03095 -0.93560 1.13868 -1.42386 0.72208 2.76059 2.78586 -1.37084 0.65610 -0.39209 1.73440 -2.52185 -0.01452 3.12436 -3.11680 0.02207 -0.00343 3.13005 -0.00143 3.14123 -3.13364 1.01961 -1.00387 1.01714 -1.11280 -3.13628 -1.00357 -3.13351 1.12619 -3.13357 1.03503 -1.01415 -1.00632 -3.12091 1.11309 1.02321 -1.09138 -3.14056 -3.13954 1.01239 -1.00790 -1.00854 -3.13980 1.12309 1.01303 -1.11823 -3.13852 -3.11662 -1.03216 1.05771 -0.98740 1.09706 -3.09626 1.03518 3.11965 -1.07367 -3.14102 1.04432 -1.04316 -1.01356 -3.11141 1.08429 1.01419 -1.08365 3.11205 -3.10760 1.02787 -1.06563 -0.95458 -3.10230 1.08738 1.13906 -1.00866 -3.10217 -1.21066 2.99985 0.89682 2.96578 0.89311 -1.20992 0.93897 -1.13370 3.04646 1.03992 -1.08651 -3.13928 -3.13986 1.01689 -1.03587 -1.09644 3.06031 1.00754 0.00888 -3.14031 -3.13004 0.00396 3.13306 -0.00813 -0.00149 3.14049 -3.12911 0.02117 0.00489 -3.12802 -0.00291 3.14014 3.13827 -0.00186 0.00457 -3.13814 -3.13846 0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.006195 0.001468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.915910e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 10 11 14 15 17 16 17 46 20 22 7 8 23 24 9 25 26 10 27 28 13 29 30 31 32 15 33 34 14 16 35 36 37 38 39 40 41 42 43 44 45 18 19 20 21 47 48 22 49 50 1.477 1.4654 1.483 1.4741 1.2766 1.4721 1.3738 1.0288 1.3658 1.3668 1.5454 1.5462 1.1102 1.11 1.5458 1.11 1.11 1.5309 1.1071 1.1073 1.544 1.1092 1.1093 1.1126 1.1118 1.5454 1.1113 1.1043 1.5366 1.5426 1.107 1.1061 1.1056 1.1065 1.1064 1.11 1.1108 1.109 1.1035 1.1109 1.1047 1.5133 1.4176 1.4203 1.4095 1.0949 1.0973 1.4147 1.0945 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 14 16 16 17 20 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 13 13 29 1 1 1 8 8 31 1 1 1 15 15 33 14 14 14 16 16 35 9 9 9 37 37 38 2 2 2 12 12 40 2 2 2 11 11 42 4 4 4 12 12 44 3 3 4 17 17 19 18 18 21 5 5 18 19 19 22 5 5 21 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 15 17 46 46 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 8 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 12 40 41 40 41 41 11 42 43 42 43 43 12 44 45 44 45 45 4 18 18 19 20 20 21 47 47 18 48 48 22 49 49 21 50 50 113.8432 114.4581 121.9648 114.9848 123.016 117.3044 112.8006 109.1497 109.1789 109.6748 109.5497 106.2752 113.2053 109.3468 109.3264 109.2372 109.2409 106.2476 112.4271 110.0441 110.0146 108.5683 108.8117 106.8008 112.9353 109.157 109.1791 109.5451 109.5517 106.2517 107.4247 109.3453 110.7005 110.8824 110.4565 108.0405 110.8738 111.2641 105.4723 109.8033 110.6759 108.6603 114.3191 108.0238 108.5619 108.3647 109.969 107.3661 111.515 111.0012 110.99 107.7834 107.7894 107.5905 107.9976 108.6058 110.1971 110.6619 110.7543 108.6008 112.3194 110.154 105.0541 109.9672 110.5724 108.6198 110.5882 110.0646 108.5407 110.0741 111.0289 106.4507 122.4348 120.8936 116.6714 117.5797 124.813 117.6059 119.3931 117.9837 122.6231 123.8435 114.4246 121.7302 118.6715 121.1726 120.1559 123.1807 115.7797 121.0396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 15 15 15 14 14 14 17 17 17 46 46 46 16 16 46 46 22 22 20 20 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 1 1 1 33 33 33 34 34 34 16 16 16 35 35 35 36 36 36 14 14 14 35 35 35 36 36 36 3 3 4 4 17 17 20 20 17 17 19 19 18 18 47 47 19 19 49 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 20 20 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 31 32 15 33 34 12 40 41 11 42 43 12 44 45 12 44 45 3 18 3 18 18 48 21 50 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 13 29 30 13 29 30 13 29 30 1 31 32 1 31 32 1 31 32 37 38 39 37 38 39 37 38 39 2 42 43 2 42 43 2 42 43 2 40 41 2 40 41 2 40 41 4 44 45 4 44 45 4 44 45 19 20 19 20 21 47 21 47 5 48 5 48 22 49 22 49 5 50 5 176.9086 56.5015 -62.4153 85.1405 -37.3718 -155.0149 -173.7014 -53.6462 65.1998 -81.6394 41.309 158.1113 159.6473 -78.513 37.6223 -22.4282 99.4115 -144.4533 -0.8447 179.0008 -178.601 1.2445 -0.1868 179.3474 -0.0816 179.9844 -179.5009 58.4625 -57.4743 58.3186 -63.718 -179.6548 -57.4593 -179.4959 64.5673 -179.5059 59.3441 -58.0659 -57.6211 -178.7712 63.8188 58.6616 -62.4885 -179.8985 -179.8786 58.0105 -57.7434 -57.7808 -179.8917 64.3544 58.0471 -64.0638 -179.8178 -178.5239 -59.0951 60.646 -56.5325 62.8962 -177.3627 59.352 178.7807 -61.4782 -179.9721 59.8301 -59.7742 -58.0793 -178.2772 62.1186 58.1021 -62.0957 178.3 -178.0572 58.8893 -61.0585 -54.7002 -177.7537 62.2985 65.2581 -57.7953 -177.7431 -69.3831 171.8634 51.3684 169.9112 51.1576 -69.3373 53.7841 -64.9695 174.5356 59.5623 -62.2718 -179.8856 -179.9213 58.2446 -59.3692 -62.8413 175.3246 57.7108 0.4423 -179.9954 -179.4057 0.1566 179.5176 -0.462 -0.0769 179.9435 -179.2964 1.2022 0.2658 -179.2356 -0.1659 179.917 179.8127 -0.1044 0.2566 -179.8128 -179.8255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:13,9,7,6,8,21,12,19,22,16,10,14,11,15,20,18,17,5,4,3,1,2/CRV:6.3,8.3,9.3,15.3,16.3,17.3,18.2,20.1/rA:50OOO1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s1;;s9;s2s12;s2s11;s4s12;s3s4;s17;s18;s5s18;s19;s5s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655920 0.000000 6.861716 5.082789 0.000000 5.136557 2.810690 2.281488 0.000000 4.526878 5.170863 4.758421 4.274400 0.000000 3.728088 6.603421 9.054469 7.681721 4.824302 0.000000 4.865543 7.943649 10.560814 9.178520 6.288354 1.534272 0.000000 2.337048 5.566022 8.464128 6.914599 4.832134 1.532097 2.530708 0.000000 6.210646 9.067890 11.331922 10.097777 6.778633 2.536362 1.535205 3.897147 0.000000 1.456699 4.241979 6.968103 5.390689 3.668996 2.521376 3.886327 1.528143 5.057731 0.000000 1.431173 2.443813 5.714408 3.866915 4.386049 4.935433 6.197554 3.677192 7.464987 2.435087 0.000000 5.727816 2.351093 4.285303 2.474647 6.437681 8.820226 10.206708 7.793174 11.303518 6.395164 4.335757 0.000000 7.398941 10.396093 12.815605 11.554802 8.278698 3.896572 2.534005 5.064708 1.527062 6.380518 8.726873 12.668146 0.000000 4.487177 1.456004 5.078589 2.997369 6.198682 7.811277 9.109125 6.642370 10.314259 5.356673 3.141387 1.528712 11.606166 0.000000 2.419827 1.438103 6.051607 3.876682 5.100622 5.497747 6.736260 4.323935 7.961739 3.168002 1.535566 3.695397 9.215175 2.441955 0.000000 5.906482 3.079390 2.804276 1.485556 5.731728 8.850054 10.304204 7.923944 11.324596 6.438412 4.505598 1.533549 12.744199 2.556120 4.327909 0.000000 5.791882 4.089060 1.222581 1.386492 3.799579 7.923335 9.439868 7.338070 10.225907 5.828612 4.682626 3.779315 11.713043 4.348290 4.980531 2.498599 0.000000 5.453519 4.521541 2.396310 2.433569 2.424834 6.924870 8.441212 6.578736 9.079651 5.138507 4.646570 4.886591 10.584641 5.169467 5.101222 3.829580 1.498000 0.000000 6.653500 5.790014 2.942726 3.630059 2.813532 7.580762 9.067394 7.481139 9.499147 6.133855 5.970175 6.042893 11.011553 6.478149 6.385396 4.932197 2.500093 1.402323 0.000000 4.254787 4.177725 3.586507 2.952969 1.356162 5.554006 7.062873 5.204253 7.755122 3.802396 3.699923 5.179287 9.246424 5.044658 4.362288 4.393264 2.544258 1.406798 2.416100 0.000000 6.833403 6.558875 4.306778 4.783397 2.426349 7.045340 8.459435 7.218007 8.694923 6.045675 6.426826 7.174581 10.188120 7.433839 6.922858 6.177026 3.780410 2.413048 1.396857 2.756327 0.000000 5.870308 6.257343 5.023583 5.005088 1.360210 5.696235 7.082564 5.965079 7.315292 4.922479 5.718555 7.305926 8.804750 7.274840 6.332201 6.475460 4.253593 2.755680 2.411534 2.328839 1.404723 0.000000 4.073395 6.401453 8.966358 7.524418 4.728676 1.107315 2.176419 2.175975 2.767249 2.756877 5.109049 8.633409 4.189574 7.718663 5.402285 8.725520 7.796490 6.770916 7.350338 5.477655 6.790990 5.495701 0.000000 4.034148 6.859470 8.652147 7.528803 4.202517 1.108297 2.176954 2.174996 2.769041 2.750323 5.122789 8.944264 4.190647 8.042100 5.881165 8.782445 7.579853 6.464358 7.004383 5.098778 6.357799 4.968249 1.766785 0.000000 4.991375 7.955617 11.058364 9.497749 6.984339 2.177461 1.106981 2.763170 2.175932 4.185161 6.336084 10.276942 2.765888 9.107811 6.681721 10.535952 9.903014 9.002870 9.708714 7.639387 9.187513 7.845663 2.542697 3.095189 0.000000 4.960505 8.328521 10.804767 9.500883 6.638282 2.176852 1.107219 2.763169 2.175713 4.180993 6.347940 10.539426 2.766083 9.383845 7.074766 10.583104 9.732876 8.773797 9.448239 7.371739 8.870513 7.484073 3.094118 2.540263 1.764655 0.000000 2.514200 6.090587 8.758545 7.327301 5.278859 2.186515 2.776443 1.109176 4.206207 2.164026 3.911448 8.211421 5.199834 7.000514 4.821500 8.271701 7.703464 6.995226 7.935612 5.611699 7.695763 6.438171 3.102355 2.550387 3.096887 2.546238 0.000000 2.570887 5.566961 9.064864 7.319089 5.703763 2.187285 2.778788 1.107684 4.208417 2.168342 3.888384 7.868413 5.202654 6.622902 4.221217 8.207305 7.912826 7.276003 8.239678 5.954458 8.055016 6.851221 2.553487 3.102000 2.549567 3.099621 1.760899 0.000000 6.399898 9.256798 11.014162 9.982891 6.351912 2.767909 2.176855 4.192255 1.107725 5.176358 7.591087 11.401485 2.167857 10.491063 8.231919 11.272846 9.963116 8.734402 9.046636 7.436778 8.148451 6.764493 3.090456 2.537795 3.093376 2.539030 4.407016 4.748864 0.000000 6.424223 8.922250 11.262901 9.979562 6.712491 2.768318 2.177212 4.192616 1.107562 5.179782 7.581352 11.158849 2.167867 10.244632 7.896330 11.228317 10.129132 8.964159 9.317858 7.701973 8.491882 7.162032 2.536786 3.093500 2.540592 3.093501 4.747546 4.409643 1.767329 0.000000 2.088900 4.586327 6.396099 5.125061 2.802705 2.809488 4.233614 2.204276 5.236195 1.105042 2.745853 6.515334 6.619599 5.637166 3.754230 6.294732 5.312687 4.471030 5.388754 3.075236 5.226728 4.066902 3.134285 2.579583 4.772685 4.428271 2.554379 3.109216 5.117355 5.418430 0.000000 2.102831 3.803216 6.814372 5.096576 3.593941 2.846994 4.262418 2.202177 5.280432 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3.108832 5.367737 4.421625 9.796504 9.055697 9.403347 3.541432 3.820477 1.796938 0.000000 6.354115 3.557148 3.105293 2.126781 6.242332 9.742820 11.146946 8.641775 12.299239 7.228107 4.910145 2.188631 13.680255 2.868214 4.777774 1.110881 2.936321 4.286346 5.347164 4.904086 6.620637 6.957573 9.799014 9.649421 11.392911 11.259631 8.765855 8.943395 12.219423 12.339732 7.059496 7.274713 4.708151 4.525478 2.490706 3.103124 14.499079 13.918595 13.810934 3.831605 2.629399 5.294224 5.514232 0.000000 7.470438 4.049503 2.568475 2.102758 6.265316 10.660489 12.121247 9.670287 13.186677 8.193418 6.011860 2.196137 14.618869 3.539200 5.489605 1.104691 2.650959 4.115855 5.067321 4.916739 6.406902 6.873979 10.546864 10.592457 12.332595 12.367737 9.956739 9.922817 13.126851 13.090907 8.063079 8.016611 5.789432 5.850713 2.509387 2.523131 15.384147 14.829778 14.861277 4.368398 3.820160 5.999037 6.006235 1.774669 0.000000 5.009268 1.916666 3.259278 1.028785 3.910199 7.821073 9.317399 6.967575 10.307107 5.449118 3.621861 2.542334 11.766695 2.604409 3.131985 2.122452 2.118040 2.659263 4.063491 2.601401 5.018618 4.912518 7.657099 7.739107 9.579617 9.642456 7.375563 7.305249 10.240994 10.178846 5.288963 5.188186 3.218946 3.908344 3.613559 2.725043 12.494552 12.009058 12.061689 3.600692 2.990287 4.003475 3.398280 2.740510 2.941758 0.000000 8.712442 6.478583 2.449196 4.021177 3.934856 10.526368 12.045076 10.137933 12.646536 8.681678 7.506233 6.393758 14.171627 7.024884 7.475618 5.060582 2.658525 2.159885 1.094929 3.414451 2.202146 3.443044 10.356349 10.012575 12.621613 12.341951 10.462600 10.810185 12.219860 12.498226 8.017327 8.478968 6.608474 7.799748 7.186334 6.474179 14.663602 14.691226 14.453348 8.076819 7.139071 8.480492 7.458685 5.337143 4.935890 4.581902 0.000000 4.866106 2.988009 4.140904 2.676670 2.075738 6.736708 8.279940 6.236781 9.046703 4.738819 3.817762 4.455543 10.565039 4.227444 3.512551 4.051737 2.878066 2.204646 3.440752 1.097271 3.863450 3.299245 6.446012 6.520496 8.664224 8.719353 6.787204 6.733276 8.884528 8.826885 4.389037 4.311498 3.097315 4.528051 5.552335 4.413547 11.175497 10.898247 10.944906 5.071517 4.578008 4.573431 3.210100 4.588165 4.725748 1.986477 4.345294 0.000000 9.261122 7.754862 4.909389 5.875169 3.424488 10.122276 11.569895 10.115617 11.866718 8.816400 8.343139 8.320123 13.374618 8.659858 8.416137 7.176324 4.692386 3.442972 2.186671 3.861484 1.094497 2.180555 9.869075 9.459161 12.266708 11.942872 10.514176 10.903001 11.306169 11.643261 8.021825 8.544474 7.329853 8.879999 9.255537 8.290772 13.690045 14.001965 13.720933 9.664624 8.808975 9.499457 8.113865 7.501302 7.236061 6.070250 2.566325 4.956431 0.000000 7.943643 7.140337 6.133533 6.147421 2.091021 8.072729 9.466070 8.319789 9.610620 7.175340 7.334539 8.404857 11.111643 8.357922 7.408000 7.610653 5.392452 3.879365 3.433397 3.308026 2.191213 1.095999 7.703695 7.420929 10.163634 9.955789 8.849470 9.106043 9.071428 9.294455 6.416087 6.787177 6.362195 8.112093 9.467536 8.295216 11.362522 11.728868 11.551608 9.232383 8.579280 8.480247 6.851619 8.023524 7.961720 5.909058 4.372403 4.161475 2.529627 0.000000 0.3215173 0.0907776 0.0725861 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= 261 262 262 262 262 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88956 LenC2= 13555 LenP2D= 40614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.28D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 257 257 257 257 257 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.012449998893 -998.001100813070 0.011349185823 -998.262455872887 -0.261355059817 -996.669531036207 1.592924836679 -998.262598037652 -1.593067001445 -998.419667467117 -0.157069429465 -998.435406479307 -0.015739012190 -998.437072440997 -0.001665961690 -998.437630869441 -0.000558428443 -998.437669827282 -0.000038957842 -998.437562426856 0.000107400426 -998.437560529928 0.000001896928 -998.437563056155 -0.000002526227 -998.437563012785 0.000000043370 -998.437563085646 -0.000000072861 -998.437563089982 -0.000000004336 -998.437563090019 -0.000000000037 -998.437563090037 -0.000000000018 -998.437563090032 0.000000000005 -998.437563090 19 9.942707575000e+02 -5.909363976466e+03 2.125707280841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.97596551e-02 6.93978591e-01 8.02423702e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006401027 0.009820545 -0.009384364 -0.005080946 -0.009200360 0.012356445 -0.052214017 -0.041671932 -0.025313062 -0.004040983 0.001630086 -0.000687228 0.009535440 0.004538478 -0.002900586 0.001330299 0.002869213 -0.002466547 0.000170757 -0.004962461 0.002516976 -0.000059982 -0.006189336 0.003169812 0.001006030 0.000142580 -0.000228290 0.003689349 0.010368720 -0.009965717 -0.001208471 0.010865003 -0.008591535 -0.011574133 0.003341931 0.001221119 0.005513328 -0.002341647 0.001489183 -0.002453358 -0.002064054 0.008352726 0.006458142 -0.006630956 0.006211999 0.000222950 -0.008896374 -0.000605248 0.039823748 0.044298557 0.023692592 -0.005915461 0.005553470 0.000583353 -0.007013077 -0.007517512 0.000885864 0.002156242 0.004818837 0.000424923 0.003517867 -0.007393248 0.001571231 0.007338601 0.001336660 -0.000460035 0.000376577 0.000645362 0.001796038 0.000410895 -0.000046486 -0.001055033 -0.000142421 0.001001084 0.001995522 0.000075795 -0.000998574 -0.001818412 -0.001403684 -0.003245688 0.000636383 -0.001174144 -0.001362428 0.002319486 -0.000771156 -0.000318116 -0.001139314 -0.000957696 0.000629032 0.001045416 0.003471093 -0.004717592 0.002273885 0.002858778 -0.003551561 0.006709574 -0.002874563 0.007065304 0.001751746 -0.007329833 -0.002431700 0.002621811 0.000176048 -0.001468823 -0.002421890 0.001381108 0.001987643 -0.004452671 0.005860321 -0.003516306 0.002128869 -0.000410944 0.005906495 0.003467802 0.000305889 0.000903329 -0.006725554 -0.003305727 0.004247353 -0.001347552 -0.004347626 0.000830946 -0.005352778 0.001331151 0.004863548 -0.002103215 0.004536718 0.002904433 -0.006251664 -0.000061271 0.000232884 0.003168773 0.005252992 0.002477622 -0.001901899 -0.000497515 0.000704600 -0.000290026 -0.001235167 0.000702137 -0.000522305 -0.000100980 -0.012226068 0.002100450 0.001647991 -0.003960682 0.001306948 -0.000675981 0.000026053 0.000186000 0.052214017 0.008944196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.458145606783 -998.458160794331 -0.000015187548 -998.458160790038 0.000000004292 -998.458160873210 -0.000000083171 -998.458160881140 -0.000000007930 -998.458160883343 -0.000000002204 -998.458160883506 -0.000000000163 -998.458160883495 0.000000000011 -998.458160883 8 9.934495475357e+02 -5.732507216888e+03 2.037707976224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788973 -18.767044 -18.723699 -14.014949 -14.004871 -9.995882 -9.964470 -9.957309 -9.951235 -9.945188 -9.943025 -9.942078 -9.936068 -9.929666 -9.923253 -9.921145 -9.916797 -9.892371 -9.891641 -9.888504 -9.887822 -9.879377 -0.952654 -0.936139 -0.932896 -0.869135 -0.837155 -0.741120 -0.731311 -0.726361 -0.704138 -0.697569 -0.673997 -0.641091 -0.623765 -0.591489 -0.578580 -0.571092 -0.553859 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22.473222 22.481087 22.500994 22.554644 22.563708 22.568788 22.595631 22.605812 22.608628 22.639054 22.642799 22.651831 22.668042 22.679232 22.724021 31.509110 31.533443 41.505651 41.527883 41.574264 29.118506 29.118259 29.117927 22.044504 22.046561 15.957080 15.959590 15.958712 15.958577 15.954342 15.959199 15.955924 15.958907 15.953446 15.954542 15.955072 15.956826 15.958492 15.957124 15.959006 15.958291 15.957736 2.452793 2.426272 2.499077 1.842739 2.098588 1.705034 1.442207 1.472746 1.618006 1.501347 1.597305 1.555680 1.622697 1.627580 1.552302 1.578174 1.549069 1.392509 1.622686 1.324229 1.212258 1.192424 1.328737 1.296964 1.364167 1.246032 1.405552 1.165620 1.250911 1.329649 1.026740 1.109211 1.389684 1.227378 1.192796 1.150170 1.150580 1.408530 1.143598 1.240114 1.389154 1.299213 1.715631 1.598248 1.602047 1.264008 1.338626 1.225418 1.215128 1.964408 1.114164 1.204884 1.049999 1.510945 1.916909 1.302543 1.342051 2.186796 2.007003 1.951447 2.230896 2.264474 1.649539 1.589718 1.954553 1.985520 1.233644 1.735659 1.252390 1.289063 0.925904 1.452432 1.358413 1.413125 1.618823 1.064530 1.207243 1.322697 1.346275 1.397985 1.498709 1.301802 1.322938 1.283837 1.207458 1.238939 1.080029 1.339013 1.475354 1.298447 1.338346 1.414779 1.242335 1.076648 1.284920 1.308435 1.221640 1.339404 1.251944 1.857813 1.417385 1.603136 1.414295 1.319456 1.584190 1.353794 1.551079 1.541081 1.410564 1.650256 1.377319 1.356705 1.432402 1.488086 1.665938 1.359213 1.637709 1.347527 1.354241 1.216412 1.502365 1.417830 1.334094 1.282045 1.361420 1.451942 1.542456 1.583933 1.609484 1.705527 1.618929 1.888595 1.716250 1.374233 1.660086 2.182295 1.571880 1.889805 2.098134 2.258997 1.843008 1.948152 2.240377 2.141232 1.926544 2.294174 2.116862 2.099753 2.106294 2.107433 2.368598 2.081697 1.654240 2.455730 2.529175 2.420582 2.444805 1.850218 2.120785 1.758849 1.880949 2.317047 2.075271 2.968320 2.138142 2.039250 2.452203 2.212807 2.204886 2.016738 2.141521 2.480346 2.393436 2.566821 2.397430 2.631366 2.936424 2.842253 2.790188 2.779368 2.826070 2.892210 2.811973 2.858849 2.893293 2.973196 2.760646 2.669748 3.058331 2.945503 2.777589 2.884423 3.076809 3.008221 2.628367 3.068965 2.987240 2.743174 2.789024 2.918545 2.670914 2.561392 2.579849 2.732749 2.715191 2.653009 2.695100 2.767208 2.710897 2.653560 2.613245 2.567952 2.593394 2.797349 2.730347 2.725637 2.889795 2.871006 2.734939 2.766957 2.849759 2.833009 2.803931 3.052344 2.923540 3.180604 3.607264 3.525919 3.023036 5.176474 5.050687 5.012556 57.410629 57.404526 57.409286 57.408917 57.413217 57.406542 57.400615 57.399192 57.392234 57.401832 57.398320 57.380833 57.391675 57.390698 57.379766 57.370709 57.385331 80.070600 80.071266 105.845725 105.845811 105.844133 9.934495475357D+02 PT24659.600S Sun Jan 7 14:32:14 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253512 -0.294000 -0.241307 -0.411958 -0.014035 -0.375628 -0.353185 -0.395883 -0.358461 -0.312259 -0.277240 -0.443814 -0.708792 -0.251432 -0.300308 -0.331945 0.148911 0.247597 -0.281941 -0.413792 -0.185704 -0.336803 0.190132 0.200833 0.191618 0.193244 0.213552 0.207307 0.197794 0.196016 0.241517 0.183305 0.175720 0.224017 0.204842 0.235481 0.217580 0.212812 0.213629 0.208847 0.203991 0.210621 0.227067 0.221833 0.241073 0.364393 0.276450 0.208155 0.238447 0.245214 0.00000 -9.99588 -9.96447 -9.95731 -9.95123 -9.94519 -9.94302 -9.94208 -9.93607 -9.92967 -9.92325 -9.92115 -9.91680 -9.89237 -9.89164 -9.88850 -9.88782 -9.87938 -0.95265 -0.93614 -0.93290 -0.86914 -0.83715 -0.74112 -0.73131 -0.72636 -0.70414 -0.69757 -0.67400 -0.64109 -0.62377 -0.59149 -0.57858 -0.57109 -0.55386 -0.54455 -0.53090 -0.52412 -0.51309 -0.48921 -0.46499 -0.45491 -0.44423 -0.44357 -0.43360 -0.43191 -0.42547 -0.41274 -0.40756 -0.40296 -0.39502 -0.38459 -0.37990 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5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13240 0.85937 0.94553 0.91387 0.93706 1.14946 1.31839 0.16318 0.38300 0.46813 1.13236 0.85946 0.93769 0.91710 0.94942 1.15958 1.30633 0.18608 0.40201 0.47642 1.13251 0.85921 0.97056 0.86295 1.07988 1.26004 1.03674 0.28360 0.43477 0.38034 1.15915 0.83111 0.82304 0.73065 1.00659 0.96804 1.14088 0.21339 0.09140 0.44763 1.15981 0.83029 0.89322 0.74536 1.09409 0.96381 0.85207 0.22782 -0.05199 0.29031 1.17430 0.81426 0.72328 0.61875 0.85681 0.88467 0.91170 0.05828 0.14590 0.17481 1.17432 0.81425 0.72545 0.61040 0.85644 0.88216 0.91101 0.03803 0.14436 0.19072 1.17428 0.81421 0.72553 0.61414 0.85148 0.88934 0.92540 0.04981 0.14433 0.20486 1.17431 0.81428 0.72446 0.60730 0.85268 0.88445 0.91206 0.04586 0.14965 0.18964 1.17444 0.81414 0.74545 0.61589 0.78955 0.85433 0.92952 0.03987 0.12817 0.18690 1.17442 0.81417 0.74888 0.58768 0.75313 0.92430 0.90923 0.06015 0.17982 0.12071 1.17426 0.81421 0.72248 0.64062 0.88002 0.87623 0.91828 0.11288 0.10020 0.18996 1.17426 0.81436 0.72502 0.68434 0.88148 0.90242 0.91513 0.16334 0.20409 0.22987 1.17445 0.81419 0.74664 0.61219 0.77302 0.87165 0.92715 0.03070 0.13093 0.16492 1.17445 0.81415 0.75210 0.58384 0.73900 0.91770 0.92126 0.06246 0.18703 0.11974 1.17431 0.81429 0.73311 0.62155 0.86274 0.84445 0.92957 0.12617 0.06878 0.16839 1.17451 0.81404 0.78866 0.24129 0.87589 0.86321 0.75980 0.07940 0.06364 0.16071 1.17437 0.81389 0.75580 0.47109 0.89279 0.91937 0.78911 -0.09323 -0.14130 0.19045 1.17443 0.81403 0.76090 0.53920 0.94152 0.91815 0.73772 0.12976 0.03802 0.20462 1.17440 0.81402 0.75971 0.56033 0.87353 0.94073 0.77066 0.16497 0.17227 0.21905 1.17440 0.81415 0.75712 0.51076 0.90012 0.94431 0.76945 -0.06257 0.15530 0.21744 1.17445 0.81419 0.77103 0.49675 0.93887 0.87392 0.76076 0.17295 0.11978 0.21588 0.51317 0.29936 0.51313 0.29804 0.51339 0.29748 0.51334 0.29694 0.51168 0.27668 0.51204 0.27948 0.51401 0.29030 0.51403 0.29079 0.51469 0.28937 0.51681 0.29560 0.51289 0.29352 0.51722 0.26292 0.50934 0.28777 0.50890 0.25695 0.51128 0.27258 0.51089 0.27925 0.51088 0.27891 0.51497 0.27796 0.51491 0.28695 0.51311 0.27941 0.51623 0.25924 0.51213 0.27047 0.50984 0.23486 0.47770 0.14461 0.50717 0.20447 0.51956 0.24195 0.51325 0.25364 0.51613 0.24001 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270392 -0.326438 -0.300604 -0.411879 -0.004801 -0.362760 -0.347138 -0.393368 -0.354702 -0.278263 -0.272491 -0.429129 -0.694314 -0.245827 -0.271728 -0.343355 0.178851 0.227642 -0.258361 -0.449649 -0.180482 -0.338584 0.187468 0.188829 0.189128 0.189716 0.211641 0.208482 0.195686 0.195180 0.195937 0.187589 0.193589 0.219864 0.202887 0.234148 0.216138 0.209856 0.210209 0.207071 0.198143 0.207481 0.224534 0.217395 0.255298 0.377694 0.288359 0.238489 0.233104 0.243856 0.00000 4.98362090e-01 1.08631014e+00 1.46459298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2667 2.7611 0.3723 3.0605 -141.8892 -127.5051 -137.8842 -20.3485 -2.3995 3.1538 -6.1297 8.2544 -2.1247 -20.3485 -2.3995 3.1538 134.4306 -57.1115 -39.6070 4.7613 135.5741 8.4801 21.8810 27.4839 2.1000 13.3585 -13940.6338 -5010.2354 -440.9590 -2636.8339 184.1348 -1963.3030 257.3858 315.0792 229.9963 -3310.7330 -2301.1192 -1080.0508 33.5864 112.3308 -668.5981 0 -998.4581609 8.742E-9 4.911E-6 -4.5573093,6.1369538,-1.5796445,-15.1286384,-1.7839686,2.3447543 C01 [X(C17H28N2O3)] 0.4983621 1.0863101 0.1464593 @ -0.000014159 -0.000006779 0.000002536 -0.000012990 0.000003475 0.000011134 0.000002810 0.000005854 -0.000002287 0.000001309 -0.000005387 0.000001369 -0.000000112 0.000005830 -0.000007160 0.000006265 -0.000007600 0.000001752 -0.000001775 0.000002550 -0.000005064 -0.000005814 0.000003264 -0.000005507 0.000003198 -0.000004966 -0.000001758 0.000002765 -0.000002221 -0.000002466 0.000014805 0.000016191 -0.000003462 0.000012878 0.000002637 0.000011446 -0.000000454 -0.000000518 -0.000003560 -0.000000158 0.000003762 -0.000006332 0.000015048 0.000000397 -0.000008516 -0.000005053 -0.000005147 0.000003503 -0.000019638 -0.000005184 0.000001908 0.000010125 0.000009441 0.000001841 -0.000002776 -0.000002111 -0.000000302 -0.000001765 -0.000004004 0.000000515 0.000001037 0.000000697 -0.000003801 -0.000002079 -0.000005326 0.000007807 0.000001636 -0.000000072 -0.000001443 -0.000001791 -0.000000300 -0.000000194 -0.000001342 -0.000001369 -0.000001184 0.000002352 -0.000002732 -0.000001012 0.000005898 0.000000409 0.000001526 -0.000004611 -0.000002106 0.000002332 -0.000000520 -0.000000912 -0.000001024 0.000000094 -0.000001586 -0.000001789 -0.000004217 0.000002949 -0.000001586 0.000006151 -0.000000429 0.000001776 -0.000001733 -0.000003044 0.000000005 0.000000210 0.000000358 0.000001093 -0.000000893 0.000004483 0.000003583 -0.000000392 -0.000001212 -0.000000385 0.000002205 -0.000002893 -0.000003920 -0.000000103 -0.000002466 -0.000000564 0.000001189 -0.000001216 -0.000003130 -0.000003334 -0.000003226 0.000004473 0.000001203 -0.000001431 0.000002823 0.000000628 -0.000001100 0.000007078 -0.000002215 -0.000003159 0.000001185 -0.000003083 0.000006548 -0.000001471 0.000002929 -0.000000263 0.000000642 -0.000001089 0.000008695 0.000001502 -0.000002147 0.000002849 -0.000000692 0.000002046 -0.000002109 0.000005276 -0.000002655 -0.000000267 -0.000001076 0.000000116 0.000000745 -0.000007420 280.19349999999986 AuxInfo=1/0/N:13,9,7,6,8,21,12,19,22,16,10,14,11,15,20,18,17,5,4,3,1,2/CRV:6.3,8.3,9.3,15.3,16.3,17.3,18.2,20.1/rA:50OOO1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s1;;s9;s2s12;s2s11;s4s12;s3s4;s17;s18;s5s18;s19;s5s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000227719 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:13,9,7,6,8,21,12,19,22,16,10,14,11,15,20,18,17,5,4,3,1,2/CRV:6.3,8.3,9.3,15.3,16.3,17.3,18.2,20.1/rA:50OOO1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s1;;s9;s2s12;s2s11;s4s12;s3s4;s17;s18;s5s18;s19;s5s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16071.inp" -scrdir="/scratch/" chk=000227719-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 000227719 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000043 0.104228 0.024493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.885668e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1702.8915331707 276 640 276 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:13,9,7,6,8,21,12,19,22,16,10,14,11,15,20,18,17,5,4,3,1,2/CRV:6.3,8.3,9.3,15.3,16.3,17.3,18.2,20.1/rA:50OOO1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s1;;s9;s2s12;s2s11;s4s12;s3s4;s17;s18;s5s18;s19;s5s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.790657 0.000000 7.927308 5.091751 0.000000 5.888819 2.769841 2.323432 0.000000 6.192941 5.050246 4.887839 4.307197 0.000000 3.824240 6.960198 10.533188 8.758671 7.045893 0.000000 4.999295 8.353458 12.052348 10.257442 8.552972 1.545414 0.000000 2.424747 5.902820 9.810392 7.899033 6.970659 1.546181 2.575065 0.000000 6.358050 9.495711 12.914483 11.240176 9.000590 2.580738 1.545760 3.960132 0.000000 1.476977 4.500341 8.296692 6.381639 5.638787 2.557446 3.938577 1.530925 5.138176 0.000000 1.465380 2.508255 6.529196 4.460577 5.425670 5.015488 6.326395 3.772199 7.593489 2.465481 0.000000 5.953922 2.443098 4.302089 2.478673 6.421242 9.361069 10.736926 8.231820 11.914852 6.851454 4.584118 0.000000 7.574489 10.865685 14.411010 12.704846 10.542992 3.959360 2.575554 5.150590 1.544012 6.478740 8.893999 13.272115 0.000000 4.524876 1.483014 5.195723 3.026115 6.290246 8.063959 9.378281 6.845492 10.625443 5.543227 3.234245 1.536616 11.931583 0.000000 2.479793 1.474064 6.349263 4.073522 5.372917 5.660418 6.988048 4.527708 8.193467 3.226089 1.545393 3.798614 9.512600 2.486437 0.000000 6.381561 3.080039 2.843067 1.472091 5.776217 9.640363 11.083099 8.608667 12.184797 7.146952 4.921649 1.542618 13.598385 2.587125 4.474290 0.000000 6.803704 4.022203 1.276562 1.373848 3.862688 9.325047 10.851840 8.625451 11.710424 7.102371 5.434405 3.757369 13.210839 4.394060 5.209631 2.489146 0.000000 6.704476 4.463004 2.429718 2.458468 2.458295 8.645293 10.184508 8.176107 10.882490 6.683922 5.506237 4.898057 12.410502 5.241509 5.372388 3.845572 1.513317 0.000000 7.913901 5.879909 2.829690 3.732910 2.840448 9.530342 11.050847 9.209384 11.616982 7.768389 6.784241 6.182114 13.148129 6.624092 6.749555 4.994374 2.507228 1.417604 0.000000 5.767667 3.982019 3.740665 2.941490 1.365775 7.370528 8.912940 7.004691 9.565768 5.540890 4.740295 5.107891 11.101108 5.092665 4.583005 4.410981 2.600284 1.420291 2.427511 0.000000 8.242891 6.669945 4.238846 4.898261 2.446593 9.280185 10.761704 9.189292 11.149437 7.844867 7.295868 7.331099 12.674732 7.609336 7.326902 6.256446 3.807594 2.440798 1.409466 2.767685 0.000000 7.436912 6.277420 5.054150 5.084248 1.366802 8.079984 9.543898 8.121484 9.860154 6.847875 6.665169 7.387995 11.387416 7.421306 6.693287 6.540019 4.296824 2.783970 2.429232 2.333689 1.414660 0.000000 4.144051 6.804975 10.426294 8.628347 6.693217 1.110213 2.178652 2.186123 2.810156 2.789473 5.189394 9.245097 4.247416 8.017829 5.549798 9.570954 9.182358 8.437165 9.322073 7.090457 9.020373 7.752561 0.000000 4.131292 7.132604 10.212001 8.618619 6.578975 1.110043 2.178906 2.184382 2.803808 2.795619 5.156515 9.491406 4.244677 8.270535 5.956692 9.592360 9.040593 8.257996 9.021710 7.015055 8.681206 7.492367 1.776379 0.000000 5.120027 8.427932 12.474945 10.551821 9.117754 2.181086 1.110048 2.806914 2.179969 4.227911 6.501173 10.795312 2.801313 9.395995 7.004239 11.290494 11.254910 10.673854 11.628052 9.391267 11.410653 10.190663 2.531886 3.095282 0.000000 5.102469 8.690004 12.294749 10.541046 9.036668 2.180789 1.110004 2.798789 2.179985 4.227546 6.468968 11.001773 2.803449 9.606498 7.325537 11.304407 11.138011 10.532889 11.389904 9.335079 11.147257 9.997595 3.094947 2.537689 1.775894 0.000000 2.620161 6.354157 10.082020 8.241894 7.532905 2.188563 2.823754 1.107120 4.261990 2.156128 3.990478 8.557659 5.287004 7.140184 5.020070 8.871408 8.958702 8.581311 9.587709 7.510769 9.612260 8.625699 3.104190 2.539180 3.155774 2.592079 0.000000 2.647406 5.997354 10.315756 8.267863 7.651212 2.188334 2.813354 1.107317 4.260052 2.159435 4.043774 8.296153 5.278947 6.856937 4.541700 8.862378 9.118638 8.771758 9.889154 7.599319 9.938183 8.871074 2.549666 3.102886 2.589358 3.127020 1.777798 0.000000 6.541101 9.618204 12.649918 11.127112 8.639562 2.807550 2.178318 4.245039 1.109226 5.256104 7.681411 12.012304 2.181808 10.777428 8.396134 12.141692 11.481508 10.574890 11.201581 9.292763 10.655399 9.384836 3.135085 2.573136 3.093629 2.532544 4.445229 4.789765 0.000000 6.553295 9.379754 12.821645 11.134239 8.720136 2.805819 2.178632 4.249245 1.109263 5.254304 7.706547 11.821196 2.181922 10.588217 8.115315 12.126018 11.591490 10.711498 11.439574 9.345360 10.926311 9.585828 2.578071 3.121462 2.534839 3.093859 4.795114 4.457121 1.774693 0.000000 2.123225 4.722604 7.845326 6.146223 5.016772 2.816813 4.259479 2.189964 5.288134 1.112612 2.699763 6.987831 6.692279 5.799947 3.684770 7.039945 6.684654 6.138580 7.102653 5.024146 7.099323 6.120220 3.139366 2.596311 4.793221 4.453973 2.527178 3.094721 5.169434 5.461733 0.000000 2.139764 4.216712 8.148815 6.180318 5.209255 2.822274 4.255049 2.183962 5.294102 1.111836 2.765922 6.652964 6.691024 5.432091 2.980107 7.023314 6.902432 6.412241 7.518513 5.166691 7.552575 6.480611 2.596203 3.165323 4.435734 4.788495 3.087567 2.514731 5.481827 5.174125 1.800079 0.000000 2.136210 2.731973 5.877901 4.012783 4.516610 5.054602 6.468111 4.038449 7.601920 2.598508 1.111264 4.736090 8.981349 3.629663 2.187873 4.733493 4.766715 4.660595 5.857272 3.884680 6.305767 5.690622 5.219974 4.963826 6.813009 6.614546 4.247870 4.557907 7.536383 7.708602 2.369454 2.888552 0.000000 2.056771 2.823698 6.572772 4.577165 6.205670 5.805586 7.007492 4.445965 8.350918 3.334644 1.104333 4.401319 9.576015 3.019979 2.193845 4.747241 5.614590 5.927652 7.199677 5.386260 7.851805 7.375553 6.106403 5.939170 7.157783 7.008338 4.432209 4.662122 8.437353 8.560179 3.524307 3.797849 1.799934 0.000000 6.652233 3.388808 4.926098 3.420790 7.504373 10.207557 11.531772 8.995656 12.769857 7.680821 5.333055 1.106955 14.084512 2.153866 4.608416 2.163569 4.603233 5.865731 7.087925 6.176936 8.299563 8.435375 10.137504 10.377992 11.541518 11.747277 9.254811 8.995466 12.900750 12.711593 7.865902 7.545304 5.591858 4.970928 0.000000 6.353806 2.617136 4.539583 2.759705 6.331468 9.531630 10.921549 8.495533 12.033565 7.109941 5.048507 1.106121 13.407811 2.160281 3.984785 2.183719 3.940132 4.945955 6.215714 5.074862 7.302406 7.308055 9.287364 9.706641 10.936774 11.290468 8.948879 8.505472 12.168290 11.838464 7.303751 6.740044 5.201722 5.066821 1.783193 0.000000 8.511300 11.683485 15.056096 13.425629 10.977104 4.778678 3.539004 6.091462 2.204148 7.333989 9.781599 14.107296 1.105550 12.808877 10.368657 14.386833 13.858118 12.969358 13.625689 11.644104 13.051112 11.735717 4.936467 4.931215 3.818164 3.819484 6.274740 6.270628 2.529540 2.529805 7.470198 7.474175 9.797724 10.508567 14.955906 14.205181 0.000000 7.695065 10.959286 14.797815 12.977332 11.029549 4.282258 2.842883 5.310285 2.198361 6.695832 9.058029 13.356438 1.106471 11.983871 9.561851 13.803883 13.575278 12.843400 13.662563 11.516036 13.252303 11.955458 4.468159 4.809592 2.615583 3.166990 5.513059 5.204920 3.108374 2.548207 7.078696 6.841692 9.269456 9.727051 14.130717 13.455643 1.787102 0.000000 7.684153 11.164862 14.647955 12.970763 10.965261 4.283026 2.842265 5.306455 2.198202 6.696823 9.036062 13.526458 1.106447 12.151934 9.802327 13.817298 13.480515 12.728628 13.462359 11.472784 13.028170 11.793645 4.812831 4.470729 3.162827 2.617226 5.209217 5.493739 2.548058 3.108353 6.853881 7.078288 9.125414 9.617991 14.301695 13.748060 1.787150 1.785628 0.000000 4.685477 2.117039 6.231033 4.069467 7.145229 8.224122 9.443186 6.945880 10.740165 5.786067 3.628071 2.190199 11.975558 1.110001 2.687701 3.537972 5.443221 6.258589 7.654575 6.010645 8.601680 8.335160 8.153647 8.570703 9.330656 9.690355 7.267362 6.779434 11.002126 10.685061 6.232607 5.635480 4.276533 3.393705 2.443739 2.541033 12.885447 11.926071 12.212224 0.000000 4.286229 2.137934 5.295013 3.299759 6.558999 7.993441 9.269152 6.697103 10.569209 5.444673 2.991321 2.191993 11.843512 1.110821 2.801503 2.795311 4.575989 5.452276 6.783301 5.372540 7.783277 7.641726 8.098724 8.137369 9.344279 9.371059 6.821921 6.785743 10.671977 10.646553 5.613693 5.556650 3.369053 2.436895 2.565301 3.091304 12.751431 11.942073 11.964411 1.803503 0.000000 2.733183 2.128163 7.187649 4.875701 6.447590 5.973359 7.152147 4.727603 8.440580 3.683250 2.188256 4.043336 9.657402 2.626118 1.108955 5.013006 6.108746 6.397298 7.792439 5.653277 8.407659 7.777315 5.876961 6.438165 7.004187 7.474647 5.194873 4.488928 8.770582 8.371804 4.366278 3.469799 3.106447 2.522030 4.655697 4.203858 10.564307 9.587087 9.938880 2.354502 2.975112 0.000000 2.757076 2.058056 6.625299 4.416650 4.875871 5.188802 6.563113 4.289194 7.640538 2.984830 2.191914 4.463453 9.005802 3.356600 1.103516 5.065536 5.405095 5.302028 6.626863 4.293915 7.031042 6.237179 4.888009 5.504329 6.583881 7.049781 4.989880 4.314127 7.854832 7.437248 3.472292 2.380563 2.547688 3.108832 5.367737 4.421625 9.796504 9.055698 9.403347 3.541432 3.820477 1.796938 0.000000 6.354115 3.557148 3.105293 2.126781 6.242332 9.742820 11.146946 8.641775 12.299239 7.228107 4.910145 2.188631 13.680256 2.868213 4.777774 1.110881 2.936321 4.286346 5.347165 4.904086 6.620638 6.957573 9.799013 9.649421 11.392911 11.259632 8.765855 8.943395 12.219423 12.339732 7.059497 7.274713 4.708152 4.525478 2.490705 3.103124 14.499079 13.918595 13.810933 3.831605 2.629399 5.294223 5.514232 0.000000 7.470438 4.049503 2.568475 2.102759 6.265316 10.660489 12.121247 9.670287 13.186678 8.193418 6.011860 2.196138 14.618869 3.539200 5.489606 1.104691 2.650959 4.115856 5.067321 4.916739 6.406902 6.873979 10.546864 10.592457 12.332595 12.367738 9.956740 9.922817 13.126851 13.090906 8.063079 8.016612 5.789432 5.850713 2.509387 2.523131 15.384147 14.829779 14.861277 4.368399 3.820160 5.999037 6.006235 1.774669 0.000000 5.009268 1.916666 3.259278 1.028785 3.910199 7.821072 9.317398 6.967575 10.307107 5.449118 3.621860 2.542335 11.766694 2.604409 3.131985 2.122453 2.118040 2.659264 4.063491 2.601400 5.018617 4.912518 7.657098 7.739107 9.579617 9.642456 7.375563 7.305249 10.240994 10.178845 5.288962 5.188186 3.218946 3.908344 3.613559 2.725044 12.494552 12.009058 12.061688 3.600693 2.990287 4.003475 3.398280 2.740510 2.941758 0.000000 8.712442 6.478584 2.449195 4.021177 3.934856 10.526368 12.045076 10.137934 12.646536 8.681678 7.506232 6.393758 14.171627 7.024884 7.475619 5.060582 2.658525 2.159885 1.094930 3.414451 2.202147 3.443044 10.356349 10.012575 12.621613 12.341952 10.462600 10.810186 12.219861 12.498226 8.017328 8.478968 6.608474 7.799749 7.186333 6.474179 14.663602 14.691226 14.453348 8.076820 7.139071 8.480492 7.458685 5.337143 4.935890 4.581902 0.000000 4.866106 2.988009 4.140904 2.676670 2.075738 6.736708 8.279940 6.236781 9.046703 4.738820 3.817762 4.455543 10.565040 4.227444 3.512552 4.051736 2.878065 2.204646 3.440751 1.097270 3.863449 3.299244 6.446012 6.520496 8.664224 8.719354 6.787204 6.733277 8.884528 8.826885 4.389038 4.311498 3.097316 4.528052 5.552334 4.413547 11.175497 10.898248 10.944906 5.071517 4.578008 4.573431 3.210100 4.588165 4.725748 1.986476 4.345294 0.000000 9.261122 7.754862 4.909388 5.875169 3.424488 10.122276 11.569895 10.115618 11.866718 8.816401 8.343139 8.320123 13.374618 8.659858 8.416137 7.176323 4.692386 3.442972 2.186670 3.861485 1.094497 2.180556 9.869074 9.459161 12.266708 11.942873 10.514176 10.903001 11.306169 11.643261 8.021825 8.544475 7.329853 8.879999 9.255537 8.290772 13.690045 14.001965 13.720933 9.664625 8.808975 9.499457 8.113865 7.501302 7.236061 6.070249 2.566325 4.956431 0.000000 7.943642 7.140337 6.133532 6.147421 2.091020 8.072728 9.466070 8.319789 9.610620 7.175340 7.334539 8.404857 11.111644 8.357921 7.408000 7.610652 5.392451 3.879365 3.433396 3.308026 2.191212 1.095998 7.703695 7.420930 10.163634 9.955789 8.849470 9.106043 9.071428 9.294455 6.416087 6.787177 6.362195 8.112093 9.467535 8.295216 11.362522 11.728868 11.551608 9.232383 8.579280 8.480246 6.851619 8.023524 7.961720 5.909057 4.372403 4.161475 2.529628 0.000000 C17H28N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:13,9,7,6,8,21,12,19,22,16,10,14,11,15,20,18,17,5,4,3,1,2/CRV:6.3,8.3,9.3,15.3,16.3,17.3,18.2,20.1/rA:50OOO1NN2CCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8;s1;;s9;s2s12;s2s11;s4s12;s3s4;s17;s18;s5s18;s19;s5s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3215173 0.0907776 0.0725862 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= 17766 NPrTT= 88956 LenC2= 13555 LenP2D= 40614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.28D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 257 257 257 258 258 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.045001993644 -998.021563428129 0.023438565515 -998.271031207118 -0.249467778989 -997.623480386412 0.647550820705 -998.404253601319 -0.780773214906 -998.453821925438 -0.049568324119 -998.457844013032 -0.004022087594 -998.457948579125 -0.000104566093 -998.457968579277 -0.000020000152 -998.458100881138 -0.000132301861 -998.458097914190 0.000002966948 -998.458101559616 -0.000003645427 -998.458101526412 0.000000033204 -998.458101584691 -0.000000058279 -998.458101587704 -0.000000003013 -998.458101587795 -0.000000000091 -998.458101587821 -0.000000000026 -998.458101588 17 9.934497972894e+02 -5.732507786197e+03 2.037708354149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274163. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 3.31D+02 7.78D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.10D+02 3.27D+00. 150 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 7.45D-01 8.32D-02. 149 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 3.66D-04 1.89D-03. 79 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 3.42D-08 1.55D-05. 6 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.74D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 5.35D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 686 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.556 -15.857 241.735 -19.149 -0.469 140.196 386.232 -6.948 397.835 -56.538 -1.652 243.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4248.600S Sun Jan 7 14:50:05 2018 -18.78894 -18.76704 -18.72370 -14.01494 -14.00487 -9.99588 -9.96446 -9.95731 -9.95123 -9.94519 -9.94303 -9.94207 -9.93606 -9.92966 -9.92325 -9.92114 -9.91679 -9.89237 -9.89164 -9.88850 -9.88782 -9.87938 -0.95264 -0.93614 -0.93289 -0.86914 -0.83715 -0.74112 -0.73131 -0.72636 -0.70414 -0.69757 -0.67400 -0.64109 -0.62376 -0.59149 -0.57858 -0.57109 -0.55386 -0.54455 -0.53090 -0.52412 -0.51309 -0.48921 -0.46499 -0.45491 -0.44423 -0.44357 -0.43360 -0.43191 -0.42547 -0.41273 -0.40756 -0.40296 -0.39502 -0.38459 -0.37989 -0.37149 -0.36701 -0.35935 -0.35821 -0.35173 -0.34681 -0.34278 -0.33947 -0.33430 -0.32638 -0.32049 -0.31686 -0.31347 -0.30755 -0.28963 -0.28555 -0.28320 -0.27475 -0.27430 -0.26712 -0.26007 -0.24176 -0.23929 -0.21223 -0.20977 -0.20448 -0.19441 -0.07845 -0.06271 0.00878 0.01310 0.04534 0.07139 0.07442 0.08745 0.08926 0.09246 0.09410 0.09773 0.10325 0.10486 0.11000 0.11176 0.11832 0.11892 0.12304 0.13270 0.13934 0.14262 0.14361 0.14594 0.14750 0.15505 0.15997 0.16356 0.16908 0.17197 0.17783 0.17933 0.18138 0.18586 0.18746 0.19056 0.19359 0.19875 0.20833 0.20952 0.21239 0.21855 0.22393 0.22778 0.23488 0.23722 0.24216 0.24681 0.24875 0.25106 0.25477 0.26079 0.26471 0.27083 0.27565 0.27824 0.27922 0.28370 0.29046 0.30017 0.30386 0.30781 0.31720 0.32207 0.32628 0.32965 0.33267 0.33989 0.34549 0.34632 0.35372 0.35744 0.36109 0.36829 0.37011 0.37370 0.38128 0.38784 0.39032 0.39829 0.40311 0.41079 0.41770 0.42261 0.43534 0.44027 0.44548 0.44665 0.45782 0.46672 0.47413 0.48222 0.48870 0.49145 0.49619 0.50453 0.52485 0.53584 0.54712 0.56847 0.57373 0.59919 0.60550 0.62202 0.62810 0.64260 0.65068 0.66051 0.68665 0.73112 0.74673 0.76378 0.77979 0.79119 0.83843 0.84402 0.84915 0.85729 0.86831 0.87126 0.89238 0.89869 0.90352 0.91323 0.92030 0.93743 0.94601 0.95680 0.96144 0.97810 0.98251 0.98444 0.99742 0.99889 1.00174 1.03144 1.03806 1.06773 1.07601 1.08049 1.08398 1.08769 1.09234 1.10652 1.11901 1.12574 1.13605 1.14171 1.14598 1.15745 1.15941 1.17259 1.18610 1.19133 1.20220 1.21978 1.23079 1.24867 1.28123 1.32111 1.33654 1.35413 1.37448 1.44117 1.46691 1.48171 1.48426 1.71021 1.72369 1.73864 22.30113 22.43842 22.47322 22.48109 22.50099 22.55464 22.56371 22.56879 22.59563 22.60581 22.60863 22.63906 22.64280 22.65184 22.66804 22.67923 22.72403 31.50911 31.53345 41.50568 41.52789 41.57426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270374 -0.326452 -0.300592 -0.411775 -0.004813 -0.362788 -0.347153 -0.393331 -0.354678 -0.278383 -0.272398 -0.429177 -0.694312 -0.245906 -0.271739 -0.343321 0.178797 0.227688 -0.258426 -0.449713 -0.180492 -0.338528 0.187474 0.188834 0.189129 0.189718 0.211637 0.208490 0.195679 0.195180 0.195958 0.187631 0.193580 0.219836 0.202895 0.234165 0.216137 0.209855 0.210206 0.207073 0.198183 0.207506 0.224532 0.217368 0.255301 0.377656 0.288382 0.238502 0.233090 0.243872 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 O O O N N C C C C C C C C C C C C C C C C C -0.270374 -0.326452 -0.300592 -0.034119 -0.004813 0.013519 0.031694 0.026795 0.036181 0.105206 0.141017 0.007884 -0.058114 0.159349 0.160300 0.129348 0.178797 0.227688 0.029956 -0.211211 0.052597 -0.094657 0.00000 -8.67135781e-01 -8.05163308e-01 2.22852508e-01 2.46555615e+02 -1.58570198e+01 2.41734622e+02 -1.91488494e+01 -4.68788920e-01 1.40195541e+02 -6.1521 -4.4700 -0.0006 0.0002 0.0009 1.5733 5.8997 9.5837 10.5083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.6013 5.7305 9.0146 17.0626 28.7210 36.5586 54.8737 58.8654 70.0762 73.5182 90.2770 93.0602 126.0931 128.9640 136.7191 146.4766 194.2372 200.2509 222.8871 223.7311 251.2005 264.7584 274.1885 302.7431 317.3276 349.1622 358.5974 382.4705 419.9610 440.7741 455.5030 467.3451 498.7566 558.6004 609.7234 686.1065 695.5385 717.9478 725.3198 743.5472 747.8686 773.6596 801.3046 805.8643 824.4990 836.0731 874.8647 879.2024 887.8579 894.0621 908.7250 913.2309 936.5797 960.2175 988.9501 1002.5011 1006.6138 1012.4198 1012.6172 1024.1828 1025.4186 1040.4747 1054.5864 1059.3111 1073.2536 1086.2170 1096.0952 1103.4842 1109.2431 1120.2060 1141.6174 1148.1820 1166.8801 1188.7074 1193.5657 1199.4542 1215.9574 1238.9828 1242.1552 1244.0361 1254.8204 1275.8320 1277.2159 1289.8355 1292.1258 1296.2726 1301.1639 1312.3968 1324.3585 1339.0320 1341.4589 1348.4766 1356.7577 1361.2642 1373.0439 1378.1005 1387.8605 1389.0809 1406.2796 1444.2977 1455.5849 1460.7862 1464.9206 1467.0322 1471.2093 1472.7176 1476.0830 1477.9365 1478.9757 1486.2748 1490.8192 1491.3008 1531.4582 1543.5464 1583.3021 1597.2942 2925.6651 2946.8164 2954.4797 2957.6564 2958.2103 2958.9759 2969.1722 2972.3396 2976.1264 2985.5661 2990.4911 2991.3077 2995.7706 3007.4259 3011.0948 3031.3358 3049.7832 3052.5946 3058.1048 3065.0661 3068.8738 3071.7527 3082.0686 3111.8152 3132.9662 3152.2374 3170.4107 3412.6395 2.8980 3.7375 3.3665 4.6833 3.8100 3.1401 4.2207 3.5918 2.6931 2.6419 2.9024 2.6995 3.4273 2.6626 1.9077 4.7924 3.7247 2.7459 1.3497 2.7780 3.6927 5.6070 5.0907 1.8794 3.4323 3.5123 4.1248 2.8316 3.4678 4.8297 2.9797 4.7188 2.6038 3.3421 7.8604 6.9458 3.7018 1.7779 1.0666 1.3293 1.0958 2.2262 1.1582 1.2712 4.2403 1.7881 1.8069 2.6260 1.2285 2.3996 2.3869 1.4491 2.3061 1.4500 1.1475 4.3356 5.0624 3.7129 1.3741 3.6171 4.8923 3.4866 3.2940 3.7667 2.7361 2.1210 2.0737 1.8316 1.9000 2.3909 1.6010 1.7083 2.5051 1.1691 1.5510 1.3994 1.2088 1.3012 1.2709 1.2931 1.2110 1.1075 1.1358 1.1166 1.0906 1.3070 1.9520 8.6820 1.1906 1.3539 1.4391 1.4322 1.6349 1.5919 1.3132 1.3035 1.3777 1.2187 1.9628 1.0887 1.7533 1.1402 1.0711 1.0736 1.0834 1.0740 1.0436 1.0965 1.0763 1.0822 1.0737 1.0932 1.7518 5.8736 5.5089 7.3030 1.0549 1.0555 1.0590 1.0652 1.0683 1.0592 1.0591 1.0365 1.1040 1.0643 1.0779 1.0783 1.0804 1.1017 1.0873 1.1044 1.0926 1.0970 1.1046 1.1020 1.1008 1.0993 1.1036 1.0905 1.0887 1.0916 1.0998 1.0808 0.0000 0.0001 0.0002 0.0008 0.0019 0.0025 0.0075 0.0073 0.0078 0.0084 0.0139 0.0138 0.0321 0.0261 0.0210 0.0606 0.0828 0.0649 0.0395 0.0819 0.1373 0.2316 0.2255 0.1015 0.2036 0.2523 0.3125 0.2440 0.3603 0.5528 0.3643 0.6072 0.3816 0.6144 1.7217 1.9264 1.0551 0.5399 0.3306 0.4330 0.3611 0.7851 0.4381 0.4864 1.6984 0.7364 0.8148 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