Gaussian 09 GINC-KIMIK2020 CBGUSER 000258238 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:13,20,9,19,17,18,15,16,8,7,6,10,14,5,12,11,4,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,15.3/rA:46OONNCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s3;s1s10;s4;s9;s2s11;s12;s12;s15;s16;s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s15;s16;s1;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31373.inp" -scrdir="/scratch/" chk=000258238.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 000258238 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 16 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 11 40 14 20 5 7 10 6 8 12 6 9 21 22 23 8 24 25 26 27 13 28 29 11 30 31 14 32 15 16 33 34 35 36 37 17 38 18 39 19 41 19 42 43 44 45 46 1.4423 0.9844 1.4503 1.4381 1.5042 1.4993 1.4943 1.4897 1.5 1.4277 1.5506 1.5462 1.122 1.1151 1.1139 1.5372 1.1126 1.1141 1.1148 1.1142 1.5257 1.1074 1.1091 1.542 1.1136 1.1125 1.5356 1.1131 1.415 1.415 1.0951 1.0973 1.096 1.1017 1.105 1.3946 1.0854 1.3926 1.0895 1.3977 1.0901 1.3985 1.0898 1.0854 1.0938 1.094 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 5 5 7 6 6 8 3 3 3 6 6 9 4 4 4 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 5 5 5 13 13 28 3 3 3 11 11 30 1 1 1 10 10 14 4 4 15 9 9 9 33 33 34 2 2 2 11 11 36 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 2 2 2 44 44 45 1 2 3 3 3 4 4 4 5 5 5 5 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 40 20 7 10 10 8 12 12 6 9 21 9 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 13 28 29 28 29 29 11 30 31 30 31 31 10 14 32 14 32 32 15 16 16 33 34 35 34 35 35 11 36 37 36 37 37 17 38 38 18 39 39 19 41 41 19 42 42 18 43 43 44 45 46 45 46 46 109.252 113.4926 112.6444 111.9719 110.9312 112.0925 118.1146 115.9315 112.0196 107.8745 110.2673 111.3256 107.0201 108.2847 113.919 106.3913 110.9328 109.7685 109.8552 105.5846 110.8474 113.0815 106.9577 110.0754 108.9053 106.7671 111.9755 111.5522 106.9703 109.1841 109.3224 107.7061 111.9118 109.7376 109.7171 109.9667 109.6598 105.6572 109.3517 109.8235 114.3221 108.6608 108.6868 105.8226 103.0307 110.0285 107.5864 112.595 112.7382 110.4843 120.2054 120.8754 118.6085 112.0191 111.0446 111.0131 107.6844 107.4168 107.4532 102.7419 109.5848 109.8825 112.3565 111.714 110.301 120.0852 121.0569 118.847 120.3959 120.0681 119.5323 120.991 119.3192 119.6898 120.7517 119.4912 119.7571 119.1665 120.4309 120.4023 110.6423 110.5891 102.6257 111.2303 110.7812 110.6725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 40 40 40 20 20 20 14 14 14 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 8 8 8 12 12 12 6 6 6 12 12 12 6 6 8 8 3 3 3 9 9 9 21 21 21 3 3 3 6 6 6 21 21 21 3 3 3 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 1 1 1 10 10 10 32 32 32 4 4 16 16 4 4 15 15 12 12 38 38 12 12 39 39 15 15 41 41 16 16 42 42 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 14 14 14 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 14 32 11 36 37 44 45 46 6 9 21 6 9 21 8 24 25 8 24 25 11 30 31 11 30 31 5 22 23 5 22 23 7 26 27 7 26 27 15 16 15 16 4 22 23 4 22 23 4 22 23 13 28 29 13 28 29 13 28 29 4 26 27 4 26 27 4 26 27 33 34 35 33 34 35 33 34 35 1 14 32 1 14 32 1 14 32 2 36 37 2 36 37 2 36 37 17 38 17 38 18 39 18 39 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 43 -169.2421 -48.9691 71.4474 -178.7127 -59.0844 62.2659 62.3047 -61.3977 -179.4712 12.7701 -110.091 131.8426 -113.0832 124.0557 5.9893 43.4931 -80.6699 162.0859 169.9065 45.7435 -71.5007 -156.0395 -36.89 81.8606 77.1755 -163.6749 -44.9244 37.0204 -84.0532 161.5943 -101.7392 137.1873 22.8348 20.3037 -102.4049 140.0522 160.0231 37.3145 -80.2284 164.6132 -21.8764 27.3946 -159.095 -56.256 62.9169 178.5949 64.6283 -176.1988 -60.5208 -177.2248 -58.0519 57.6261 -80.4419 157.1901 41.5212 156.2734 33.9054 -81.7635 38.891 -83.477 160.8541 -63.3923 60.651 178.2468 62.4682 -173.4885 -55.8927 179.2003 -56.7564 60.8394 -62.9285 57.5153 176.9908 59.3086 179.7524 -60.772 175.0756 -64.4806 54.9949 179.4749 60.9801 -64.8507 59.6082 -58.8866 175.2825 -55.102 -173.5968 60.5723 70.8629 -46.8213 -171.4035 -174.8291 67.4867 -57.0955 -47.7886 -165.4728 69.945 173.5184 -5.2642 -0.1377 -178.9203 -173.4297 5.8708 0.1823 179.4828 0.2201 -179.769 179.0295 -0.9597 -0.3092 179.7761 -179.6133 0.4719 -0.3394 179.8628 179.6498 -0.1481 0.3833 -179.8188 -179.7022 0.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 13012 LenP2D= 40994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.44D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00215 0.00245 0.00342 0.00361 0.00424 0.00575 0.00658 0.00801 0.01014 0.01139 0.01186 0.01445 0.01661 0.01846 0.01955 0.02036 0.02083 0.02115 0.02134 0.02141 0.02153 0.02157 0.02681 0.03532 0.03807 0.03992 0.04240 0.04299 0.04778 0.04878 0.05114 0.05301 0.05437 0.05526 0.05541 0.05576 0.05646 0.05783 0.05848 0.05893 0.06145 0.07499 0.08344 0.08622 0.08947 0.09018 0.09157 0.09242 0.09878 0.10026 0.10499 0.10816 0.11458 0.12193 0.12878 0.13381 0.15038 0.15521 0.15810 0.15964 0.15997 0.16000 0.16000 0.16001 0.16015 0.16025 0.16123 0.16150 0.16327 0.16655 0.16928 0.17554 0.19610 0.20767 0.21462 0.21870 0.21995 0.22054 0.22674 0.23510 0.23821 0.24682 0.25575 0.25721 0.27455 0.28260 0.28862 0.29185 0.29730 0.30188 0.30783 0.31378 0.31859 0.31934 0.32009 0.32144 0.32181 0.32211 0.32266 0.32326 0.32352 0.32453 0.32688 0.32774 0.32890 0.33218 0.33394 0.33456 0.34002 0.34048 0.34154 0.34272 0.34363 0.34720 0.34803 0.34828 0.35003 0.35269 0.35381 0.38245 0.38647 0.39728 0.39945 0.40628 0.42149 0.43212 0.45121 0.46117 0.46845 0.48502 0.50504 RFO step: Lambda=-9.86614148D-08. 1 2 3 0.00240471 0.00000199 0.00000000 0.00000215 0.00000202 0.00000202 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.77904 1.87872 2.78275 2.76042 2.84236 2.80502 2.80187 2.78405 2.78470 2.64945 2.93709 2.93335 2.09849 2.10317 2.08700 2.90404 2.11679 2.09033 2.10406 2.09328 2.91139 2.09703 2.09041 2.90852 2.08759 2.11365 2.89587 2.09986 2.70559 2.70464 2.09268 2.08683 2.08866 2.10214 2.09564 2.66346 2.06773 2.66292 2.06825 2.67221 2.07233 2.67321 2.07231 2.06891 2.09874 2.09782 2.08124 1.85086 1.97002 1.98075 1.99402 1.96351 2.03017 2.14127 2.11174 1.95046 1.94911 1.88112 1.94253 1.85758 1.87808 1.93404 1.94993 1.90619 1.91523 1.88349 1.87274 1.95524 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0.00003 -0.00035 -0.00056 -0.00009 -0.00010 -0.00047 -0.00048 0.00006 -0.00001 0.00027 0.00020 -0.00021 -0.00016 -0.00019 -0.00014 0.00022 0.00017 0.00029 0.00024 2.77913 1.87870 2.78274 2.76040 2.84236 2.80501 2.80172 2.78414 2.78443 2.64936 2.93700 2.93325 2.09848 2.10317 2.08695 2.90400 2.11685 2.09038 2.10417 2.09335 2.91154 2.09706 2.09037 2.90861 2.08758 2.11365 2.89582 2.09985 2.70562 2.70467 2.09265 2.08678 2.08865 2.10210 2.09567 2.66343 2.06776 2.66289 2.06828 2.67219 2.07235 2.67325 2.07231 2.06889 2.09871 2.09780 2.08124 1.85103 1.97014 1.98072 1.99426 1.96329 2.03006 2.14148 2.11163 1.95025 1.94921 1.88097 1.94272 1.85780 1.87793 1.93397 1.94996 1.90610 1.91506 1.88383 1.87269 1.95545 1.94602 1.91039 1.89902 1.88566 1.86409 1.92874 1.94988 1.91193 1.90958 1.88887 1.87305 1.97160 1.89173 1.90521 1.91474 1.91592 1.86123 1.97594 1.90044 1.96470 1.87378 1.87204 1.87210 1.84078 1.91639 1.90566 1.97420 1.93901 1.88691 2.10687 2.12316 2.05315 1.94410 1.91943 1.94078 1.88808 1.87914 1.89049 1.83486 1.91966 1.93827 1.92326 1.93936 1.90764 2.10844 2.09864 2.07582 2.10821 2.10048 2.07403 2.11421 2.07617 2.09275 2.11464 2.07579 2.09266 2.06765 2.10799 2.10753 1.94440 1.94148 1.85842 1.89911 1.91139 1.90848 -2.93296 -0.80056 1.26534 -3.04991 -0.97974 1.13427 1.05638 -1.06587 3.13942 0.32380 -1.86518 2.35896 -1.95895 2.13525 0.07620 0.67040 -1.46282 2.76174 2.96843 0.83521 -1.22341 -2.78896 -0.70624 1.36734 1.20298 -2.99749 -0.92391 0.63067 -1.51067 2.70359 -2.50578 1.63608 -0.43285 0.35057 -1.77995 2.43014 -2.79608 1.35659 -0.71650 2.92512 -0.22204 -0.21109 2.92493 -1.00584 1.15563 -3.09218 1.18673 -2.93499 -0.89961 -3.05498 -0.89352 1.14187 -1.05226 3.10530 1.08449 3.03778 0.91215 -1.10866 1.00861 -1.11702 -3.13784 -1.05310 1.10093 3.13659 1.10670 -3.02245 -0.98679 3.12434 -1.00481 1.03085 -1.07943 1.01367 3.10765 1.03320 3.12630 -1.06292 3.07302 -1.11707 0.97690 3.12491 1.03019 -1.09562 1.02693 -1.06779 3.08959 -0.98031 -3.07503 1.08234 1.00211 -1.06564 3.10040 3.05303 0.98528 -1.13186 -1.07535 3.14009 1.02294 -3.14149 -0.02570 0.00545 3.12125 3.13474 -0.03998 -0.01226 3.09621 0.00415 3.13548 -3.11197 0.01935 0.00968 3.13690 -3.09929 0.02793 -0.00700 3.13876 -3.13823 0.00753 0.00012 3.13753 -3.12696 0.01045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.009595 0.002405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.442159e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 11 40 14 20 5 7 10 6 8 12 6 9 21 22 23 8 24 25 26 27 13 28 29 11 30 31 14 32 15 16 33 34 35 36 37 17 38 18 39 19 41 19 42 43 44 45 46 1.4706 0.9942 1.4726 1.4608 1.5041 1.4844 1.4827 1.4733 1.4736 1.402 1.5542 1.5523 1.1105 1.1129 1.1044 1.5368 1.1202 1.1062 1.1134 1.1077 1.5406 1.1097 1.1062 1.5391 1.1047 1.1185 1.5324 1.1112 1.4317 1.4312 1.1074 1.1043 1.1053 1.1124 1.109 1.4094 1.0942 1.4092 1.0945 1.4141 1.0966 1.4146 1.0966 1.0948 1.1106 1.1101 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 14 5 5 7 6 6 8 3 3 3 6 6 9 4 4 4 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 5 5 5 13 13 28 3 3 3 11 11 30 1 1 1 10 10 14 4 4 15 9 9 9 33 33 34 2 2 2 11 11 36 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 2 2 2 44 44 45 1 2 3 3 3 4 4 4 5 5 5 5 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 40 20 7 10 10 8 12 12 6 9 21 9 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 13 28 29 28 29 29 11 30 31 30 31 31 10 14 32 14 32 32 15 16 16 33 34 35 34 35 35 11 36 37 36 37 37 17 38 38 18 39 39 19 41 41 19 42 42 18 43 43 44 45 46 45 46 46 106.0464 112.8738 113.4885 114.2488 112.5009 116.3202 122.6858 120.9938 111.7531 111.676 107.7804 111.2985 106.4314 107.6061 110.8123 111.7226 109.2164 109.7345 107.9158 107.3002 112.0267 111.5099 109.4534 108.7968 108.0476 106.8132 110.502 111.7127 109.5406 109.4106 108.2255 107.3368 112.9755 108.3911 109.1453 109.7065 109.7728 106.6429 113.2097 108.8798 112.5641 107.3559 107.2737 107.2702 105.4711 109.8036 109.1883 113.0944 111.0999 108.1218 120.7165 121.6375 117.6454 111.3943 109.9776 111.1983 108.1743 107.6668 108.3136 105.1379 109.9898 111.0505 110.1918 111.1198 109.295 120.8004 120.2453 118.9377 120.7861 120.3477 118.84 121.1323 118.9613 119.9037 121.1589 118.9391 119.897 118.473 120.7775 120.7491 111.4038 111.2397 106.4821 108.8094 109.5143 109.3479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 40 40 40 20 20 20 14 14 14 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 8 8 8 12 12 12 6 6 6 12 12 12 6 6 8 8 3 3 3 9 9 9 21 21 21 3 3 3 6 6 6 21 21 21 3 3 3 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 1 1 1 10 10 10 32 32 32 4 4 16 16 4 4 15 15 12 12 38 38 12 12 39 39 15 15 41 41 16 16 42 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 14 14 14 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 14 32 11 36 37 44 45 46 6 9 21 6 9 21 8 24 25 8 24 25 11 30 31 11 30 31 5 22 23 5 22 23 7 26 27 7 26 27 15 16 15 16 4 22 23 4 22 23 4 22 23 13 28 29 13 28 29 13 28 29 4 26 27 4 26 27 4 26 27 33 34 35 33 34 35 33 34 35 1 14 32 1 14 32 1 14 32 2 36 37 2 36 37 2 36 37 17 38 17 38 18 39 18 39 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 -168.0014 -45.8441 72.5381 -174.7326 -56.1187 64.9968 60.4949 -61.0988 179.8444 18.4772 -106.9333 135.0794 -112.3213 122.2682 4.2808 38.4789 -83.7327 158.3025 170.1396 47.9279 -70.0369 -159.8746 -40.5556 78.252 68.8454 -171.8356 -53.028 36.1368 -86.5662 154.8877 -143.7019 93.5951 -24.9511 20.0721 -101.9877 139.2174 -160.0863 77.854 -40.941 167.632 -12.6523 -12.1994 167.5163 -57.5851 66.2643 -177.1195 68.0336 -168.117 -51.5008 -175.0018 -51.1523 65.4639 -60.2553 177.9463 62.1661 174.0832 52.2848 -63.4955 57.8364 -63.962 -179.7423 -60.3559 63.0475 179.7051 63.3905 -173.2061 -56.5485 179.0018 -57.5948 59.0627 -61.8275 58.0973 178.0703 59.2276 179.1525 -60.8746 176.1026 -63.9726 56.0004 178.9957 58.9834 -62.8181 58.8044 -61.2079 176.9907 -56.2146 -176.2269 61.9716 57.4904 -60.9877 177.7151 174.9919 56.5138 -64.7834 -61.5491 179.9728 58.6756 -179.9815 -1.4816 0.2917 178.7916 179.5933 -2.2919 -0.6826 177.4322 0.2429 179.6555 -178.2763 1.1362 0.5513 179.7316 -177.5915 1.5888 -0.3894 179.8469 -179.7964 0.4399 -0.0061 179.7577 -179.1786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:13,20,9,19,17,18,15,16,8,7,6,10,14,5,12,11,4,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,15.3/rA:46OONNCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s3;s1s10;s4;s9;s2s11;s12;s12;s15;s16;s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s15;s16;s1;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846104 0.000000 3.674899 4.227074 0.000000 6.532418 6.988828 3.013291 0.000000 4.788330 5.518456 1.504232 2.548841 0.000000 5.862555 6.758463 2.533016 1.489659 1.550624 0.000000 4.320431 4.764001 1.499340 2.517606 2.499481 2.681813 0.000000 5.808000 5.892819 2.500252 1.499965 2.826793 2.479866 1.537151 0.000000 5.676453 5.758994 2.465984 3.103138 1.546168 2.557122 3.465923 3.350565 0.000000 2.336823 3.745831 1.494318 4.298812 2.485505 3.541657 2.466135 3.823216 3.579202 0.000000 1.442283 2.333199 2.477444 5.369925 3.790359 4.891249 3.103140 4.519385 4.568583 1.541972 0.000000 7.800590 7.979865 4.163413 1.427674 3.480154 2.502347 3.795774 2.482148 3.460448 5.545565 6.576557 0.000000 5.484155 5.425790 3.165796 4.598301 2.545398 3.874660 4.484303 4.686349 1.525702 3.800659 4.569512 4.968921 0.000000 2.440365 1.450275 2.993383 5.883513 4.156286 5.490016 3.855425 4.981981 4.409400 2.560341 1.535617 6.872636 4.063942 0.000000 8.557181 8.355110 4.983247 2.464369 4.595054 3.793984 4.383815 2.863671 4.385648 6.431280 7.235652 1.414987 5.832017 7.412137 0.000000 8.587260 8.937695 4.978126 2.472593 3.918799 2.897441 4.902457 3.774898 3.735528 6.262149 7.454589 1.414967 5.118869 7.714463 2.433450 0.000000 9.883952 9.566162 6.271216 3.736221 5.741952 4.932191 5.765757 4.251400 5.309755 7.734618 8.551425 2.434223 6.671209 8.622153 1.394582 2.791818 0.000000 9.909106 10.074144 6.267100 3.742204 5.221795 4.287688 6.165546 4.906255 4.792717 7.595440 8.735316 2.436301 6.064253 8.880850 2.797424 1.392619 2.411306 0.000000 10.506745 10.368476 6.833667 4.246978 6.016116 5.144410 6.540677 5.110277 5.493389 8.256735 9.234885 2.823689 6.783211 9.298509 2.430148 2.426266 1.397673 1.398479 0.000000 4.153364 1.438068 5.247341 7.890501 6.403308 7.722780 5.860848 6.790415 6.326301 4.954022 3.675969 8.717079 5.786960 2.415389 8.981254 9.637695 10.082322 10.665918 10.878171 0.000000 4.619035 5.774871 2.165841 3.476944 1.121999 2.163751 3.326776 3.879408 2.176710 2.477751 3.918535 4.388681 2.622951 4.360452 5.605354 4.580614 6.695023 5.872027 6.821011 6.687081 0.000000 5.636827 6.931293 2.814631 2.097625 2.194880 1.115094 2.737588 2.894416 3.520264 3.450298 4.844088 3.292791 4.688031 5.726454 4.519500 3.707618 5.700315 5.086535 5.948490 8.041912 2.480148 0.000000 6.721466 7.673193 3.489740 2.155371 2.195131 1.113930 3.790513 3.430651 2.809505 4.408939 5.827307 2.609389 4.041981 6.339864 4.019904 2.410687 4.921226 3.737531 4.823510 8.570453 2.478058 1.775303 0.000000 4.380385 5.365342 2.189506 2.799157 2.972847 2.801781 1.112618 2.185147 4.228510 2.664492 3.431699 4.198558 5.252733 4.513458 4.888383 5.224120 6.273132 6.535311 6.994254 6.595269 3.569375 2.403781 3.882055 0.000000 4.088350 4.090857 2.112737 3.467920 3.413919 3.780903 1.114105 2.171131 4.174870 2.774986 2.811204 4.621040 5.008282 3.477701 4.952971 5.828397 6.316578 7.017691 7.238037 5.184006 4.205535 3.832449 4.882041 1.787271 0.000000 6.066355 5.650438 2.750459 2.172836 3.096975 3.113651 2.175277 1.114803 3.106556 4.177268 4.673723 2.650692 4.346915 4.786261 2.718333 3.925198 3.993039 4.888305 4.927471 6.342438 4.212480 3.773455 3.939515 3.100011 2.475993 0.000000 6.431270 6.480340 3.458982 2.113500 3.887731 3.314579 2.176607 1.114181 4.450660 4.631811 5.183065 2.884383 5.794292 5.745527 2.888161 4.258170 4.236686 5.258575 5.263319 7.402455 4.895105 3.508978 4.212335 2.489780 2.504952 1.799920 0.000000 6.694579 6.864604 3.400036 3.127751 2.184815 2.616157 4.205688 3.783870 1.107390 4.523640 5.625501 3.099053 2.169781 5.515108 4.113544 2.982075 4.829169 3.921320 4.759762 7.398813 2.670551 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4.714647 5.671596 8.208051 2.422476 0.000000 6.793356 7.832811 3.463765 2.112161 2.165967 1.104395 3.792201 3.395201 2.710080 4.428196 5.855606 2.641365 4.133848 6.416387 4.009652 2.601830 4.964130 3.922765 4.949759 8.737606 2.486931 1.785884 0.000000 4.403739 5.398967 2.162720 2.746789 2.982948 2.822241 1.120159 2.173862 4.258667 2.667062 3.370258 3.946195 5.142749 4.406984 4.691982 4.874824 6.009476 6.154020 6.657114 6.632150 3.565999 2.538210 3.914788 0.000000 4.182515 4.203168 2.126153 3.413629 3.417311 3.802450 1.106155 2.153707 4.209181 2.801049 2.828632 4.609790 4.758752 3.354443 4.977174 5.830325 6.359442 7.042840 7.289133 5.271375 4.192482 3.955940 4.869291 1.787496 0.000000 6.177479 5.915104 2.784772 2.150625 3.086924 3.134714 2.176829 1.113418 3.127766 4.200078 4.748941 2.964842 4.104314 4.813796 3.058307 4.332074 4.422801 5.374754 5.432968 6.610578 4.189438 3.875214 3.870547 3.095365 2.466837 0.000000 6.460337 6.600711 3.442227 2.119075 3.872757 3.340329 2.157184 1.107716 4.464473 4.614071 5.152732 2.687653 5.596257 5.647938 2.701735 4.019351 4.008666 4.987112 5.004033 7.532331 4.867317 3.646736 4.197784 2.457147 2.455599 1.789353 0.000000 6.723330 7.149683 3.470708 3.373303 2.174367 2.725040 4.360357 4.048054 1.109699 4.494418 5.706444 4.045614 2.181284 5.693722 4.991808 4.396519 5.996999 5.510409 6.236762 7.704714 2.502091 3.695302 2.401697 4.992965 5.183142 3.879267 5.094592 0.000000 6.299740 6.205212 2.790281 2.766993 2.181623 2.826085 3.349073 2.844244 1.106196 4.131194 5.026227 3.582256 2.179521 4.842413 4.158976 4.475780 5.340954 5.585266 5.972849 6.711149 3.080793 3.872827 3.069549 4.251679 3.943562 2.321657 3.868570 1.777147 0.000000 2.585410 4.064625 2.116305 4.810750 2.614633 3.877338 3.407416 4.602711 3.526406 1.104706 2.145618 6.176741 3.330659 2.786892 7.185867 6.836882 8.529819 8.239203 9.013525 5.096038 2.185739 3.874220 4.544747 3.660227 3.809613 4.864701 5.499711 4.271694 4.256660 0.000000 2.567007 4.536930 2.173034 4.370918 2.961366 3.592657 2.719139 4.107440 4.343874 1.118494 2.154594 5.712342 4.670891 3.499247 6.721364 6.369495 8.050353 7.762002 8.526433 5.849766 2.779676 3.166934 4.478293 2.433468 3.165097 4.725604 4.747225 5.067212 4.861685 1.790266 0.000000 2.114621 2.612451 2.829995 5.262096 4.295375 5.105234 2.821834 4.275623 5.228381 2.198870 1.111197 6.592601 5.245643 2.154619 7.163701 7.642387 8.555643 8.957978 9.382220 4.009645 4.579263 4.996542 6.140086 2.993886 2.270248 4.558616 4.669076 6.243032 5.345964 3.084907 2.516649 0.000000 5.374858 5.684363 3.465718 5.123733 2.866917 4.262870 4.866069 5.261625 2.201051 3.781673 4.660566 6.179609 1.107398 4.314102 7.089434 6.706544 8.263724 7.936206 8.657272 6.060403 2.615993 4.907650 4.346604 5.554348 5.391681 5.020655 6.363482 2.535572 3.108925 3.077754 4.621168 5.535789 0.000000 4.750218 4.373783 2.700899 4.706534 2.814528 4.281538 3.913521 4.354433 2.180731 3.250455 3.708377 5.860007 1.104301 3.027880 6.510532 6.736013 7.788723 7.973318 8.458539 4.690351 3.115918 4.985761 4.717034 4.824076 4.141942 3.908002 5.383959 3.096874 2.542942 2.970819 4.308028 4.414425 1.791278 0.000000 6.465001 6.077708 4.050809 5.164549 3.539939 4.756428 5.169546 5.163256 2.196970 4.810098 5.472762 6.018465 1.105272 4.794568 6.622090 6.701587 7.712128 7.774954 8.247509 6.180085 3.801967 5.659950 4.804619 6.084160 5.559128 4.573475 6.215408 2.542093 2.510547 4.404880 5.764478 6.160950 1.786298 1.791130 0.000000 2.726472 2.127409 3.363254 6.226450 4.285506 5.732334 4.415159 5.526946 4.481474 2.795408 2.182331 7.573686 3.592743 1.112405 8.237710 8.525743 9.621549 9.865630 10.377439 2.682361 4.284468 6.010302 6.446003 5.057618 4.210068 5.339171 6.348918 5.444317 4.866797 2.562444 3.788350 3.086617 3.642865 2.634283 4.295003 0.000000 3.427981 2.138081 2.782243 5.287311 3.986634 5.219795 3.347321 4.280356 4.134324 2.873415 2.191529 6.563456 3.656032 1.108965 6.982750 7.715100 8.365489 8.979809 9.286989 2.766275 4.439877 5.614799 6.065284 4.197017 2.863594 3.951295 4.967207 5.231404 4.111071 3.236136 3.879691 2.497424 4.191776 2.595155 4.285031 1.811768 0.000000 8.413636 8.283974 4.980555 2.711672 4.894403 4.166434 4.074800 2.562882 4.901528 6.372318 7.037209 2.196666 6.162169 7.255689 1.094198 3.450176 2.162454 3.911177 3.439176 8.981789 5.949969 4.800431 4.558072 4.522195 4.435197 2.477192 2.215966 5.210464 4.028591 7.068186 6.634453 6.690247 7.053700 6.211606 6.459230 7.810473 6.395432 0.000000 8.448421 9.534390 5.145719 2.731355 4.101688 2.640901 4.964638 4.181774 4.594219 6.138173 7.500515 2.197536 6.095936 8.186997 3.450903 1.094470 3.911768 2.161357 3.439082 10.500586 4.483878 2.819238 2.070210 4.836025 6.003237 4.799044 4.538055 4.190721 4.629877 6.429421 5.974286 7.569070 6.386901 6.656355 6.647080 8.358586 7.764592 4.372272 0.000000 0.994177 2.241418 4.474683 7.290076 5.689435 6.779486 5.019004 6.498148 6.511453 3.245615 1.989805 8.678948 6.043349 2.490137 9.395293 9.590134 10.797900 10.966814 11.534606 3.496275 5.551333 6.600133 7.673422 5.125394 4.635578 6.699768 7.027283 7.456475 6.906528 3.427229 3.516469 2.422239 5.966655 5.184295 6.926778 2.819316 3.525890 8.979304 9.336435 0.000000 10.807475 10.751236 7.302795 4.625414 6.951043 5.945956 6.438753 4.932942 6.835827 8.690758 9.463381 3.455564 8.177370 9.709498 2.164710 3.914687 1.096629 3.429058 2.179083 11.412349 7.916461 6.509949 5.986667 6.716087 6.863079 4.904383 4.499195 6.829100 6.000889 9.328104 8.854072 9.113889 9.027730 8.410362 8.323551 10.216875 8.839632 2.469959 5.008367 11.412231 0.000000 10.836858 11.731338 7.410740 4.635043 6.409244 4.998591 7.035840 5.932215 6.595829 8.520443 9.810845 3.454581 8.101082 10.412418 3.913966 2.164202 3.428883 1.096617 2.179476 12.625556 6.878096 5.238502 4.397454 6.942169 7.964825 6.382772 5.994427 6.061061 6.392662 8.850624 8.379546 9.778327 8.493783 8.719873 8.436411 10.627547 9.860048 5.007780 2.467864 11.695528 4.342609 0.000000 11.880044 12.289657 8.308132 5.370544 7.578017 6.295365 7.648834 6.252224 7.544898 9.607667 10.667378 3.968549 9.012976 11.090775 3.451977 3.452157 2.186925 2.187100 1.094820 13.059511 8.320789 6.716353 5.959672 7.721089 8.344190 6.462201 6.014673 7.198678 6.979986 10.099672 9.607824 10.457129 9.658836 9.490224 9.191118 11.454700 10.346053 4.340875 4.340008 12.624769 2.521049 2.520999 0.000000 4.269906 2.133388 5.655924 8.381408 6.668143 8.094112 6.433756 7.453577 6.623605 5.157487 4.075529 9.671823 5.533734 2.733889 10.111303 10.752410 11.474933 12.037464 12.386562 1.110606 6.755789 8.419690 8.824098 7.128328 5.902471 7.068224 8.128131 7.594334 6.802915 5.023440 6.065071 4.607241 5.669914 4.520935 5.876761 2.495933 3.176778 9.500521 10.698859 3.735029 11.913503 12.870413 13.438244 0.000000 4.808800 2.130982 5.374923 7.757744 6.516509 7.790437 5.812023 6.628878 6.400189 5.255744 4.134994 8.949418 5.553969 2.735907 9.157162 10.172443 10.482352 11.371647 11.531579 1.110118 6.894585 8.207581 8.594602 6.620781 5.088155 6.113347 7.155506 7.450089 6.285218 5.439957 6.195065 4.303144 6.022383 4.469904 5.825785 3.063998 2.593627 8.409263 10.296664 4.344893 10.788522 12.295767 12.548820 1.805778 0.000000 4.600522 2.063891 6.345804 8.958957 7.597192 8.867313 6.763229 7.824548 7.733110 5.832797 4.447939 10.228777 6.872494 3.365083 10.525303 11.415864 11.886458 12.674829 12.909554 1.101346 7.810864 9.098622 9.731628 7.363740 5.990040 7.492103 8.285663 8.785138 7.757727 5.993697 6.593489 4.576639 7.140876 5.788017 7.276491 3.676234 3.739806 9.800621 11.450175 3.827827 12.228930 13.571482 13.951217 1.806539 1.804285 0.000000 0.7737252 0.1282280 0.1264780 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= 241 242 242 242 242 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 12789 LenP2D= 40168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.16D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 239 239 240 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -883.649741910344 -883.755085996899 -0.105344086555 -883.984995051864 -0.229909054965 -883.992424944485 -0.007429892621 -884.006849800936 -0.014424856451 -884.008210246361 -0.001360445426 -884.008253660909 -0.000043414548 -884.008258710772 -0.000005049863 -884.008080411361 0.000178299411 -884.008081153530 -0.000000742169 -884.008081224370 -0.000000070840 -884.008081428930 -0.000000204559 -884.008081437627 -0.000000008697 -884.008081438681 -0.000000001054 -884.008081438931 -0.000000000250 -884.008081438912 0.000000000019 -884.008081439 16 8.800251769105e+02 -5.296802423964e+03 1.913912496116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.97530088e-01 1.86017064e-01 6.71681289e-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 8 8 7 7 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 0.015370583 -0.012905962 -0.008122739 0.005042696 0.001234599 -0.010937937 0.002877264 -0.013560202 -0.016755840 0.008392371 -0.001433874 0.023327507 -0.009270871 0.002482590 0.005476635 -0.000277323 -0.007648387 -0.016198918 0.003393410 0.004913957 0.008751748 -0.006195113 0.004285438 -0.010249389 -0.008482771 -0.001384085 0.001724059 -0.000839892 0.009059224 0.008690425 -0.006793558 -0.012027766 0.003100800 0.010259109 -0.003506784 -0.016810935 0.002114575 0.002992567 0.004240091 -0.007656667 0.009378191 -0.010977301 0.004128230 0.003041880 -0.001232009 0.001854767 -0.004436929 -0.001211896 -0.003529192 0.009054771 0.002812510 -0.004732533 -0.008004179 0.003835860 -0.009751236 0.002217304 0.004674036 0.007400411 0.006436186 -0.010339300 -0.001762081 0.007601570 -0.001050112 0.001872298 -0.001672137 0.004346226 0.008739725 0.007554742 -0.002904456 -0.000133894 -0.002967237 -0.001931433 -0.005703093 -0.002302618 -0.001460071 -0.000674238 -0.002011471 -0.001233739 0.004698450 0.000105464 0.003280814 -0.000227825 -0.001991188 0.001250514 0.001065069 -0.002186401 -0.002462335 -0.000261828 0.006784848 -0.000290740 -0.001788369 0.001791602 -0.002860508 -0.005187910 0.001130192 0.007120131 -0.000165106 -0.007572682 -0.001269821 0.004815987 0.002661062 -0.001691357 -0.000987859 0.001131474 0.006329024 -0.000621789 -0.008165521 0.000954899 -0.003890619 -0.001732633 0.000391686 0.003286675 0.003667075 -0.002149198 -0.003735813 -0.001959449 0.000805147 0.004151883 0.004974657 0.000961565 -0.001245050 0.004137553 0.000492445 -0.002004029 -0.003741764 0.001354089 -0.006002813 0.000956394 0.002872184 0.004220730 -0.004834283 0.009434784 -0.005456153 0.004282417 0.008219598 0.003693392 0.004169798 0.007693256 0.023327507 0.006223989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.026241313458 -884.026267899001 -0.000026585543 -884.026267715885 0.000000183116 -884.026268109979 -0.000000394094 -884.026268123067 -0.000000013088 -884.026268129483 -0.000000006416 -884.026268129874 -0.000000000391 -884.026268129887 -0.000000000013 -884.026268129849 0.000000000038 -884.026268130 9 8.795039579204e+02 -5.242108576993e+03 1.886758790517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 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 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 -18.773078 -18.748745 -14.012145 -13.994312 -9.948701 -9.943778 -9.943144 -9.937489 -9.934619 -9.934223 -9.932587 -9.929527 -9.921953 -9.893826 -9.893756 -9.889670 -9.889240 -9.888828 -9.883933 -9.879665 -0.944334 -0.914298 -0.874236 -0.833964 -0.754760 -0.721827 -0.703919 -0.678885 -0.670710 -0.659666 -0.642586 -0.611282 -0.598129 -0.580082 -0.553981 -0.531349 -0.525367 -0.521333 -0.483412 -0.481218 -0.460668 -0.443632 -0.438976 -0.434646 -0.427322 -0.423671 -0.406727 -0.401586 -0.393097 -0.386141 -0.380121 -0.375918 -0.371763 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57.410075 57.405892 57.408219 57.397090 57.404041 57.384188 57.383641 57.390826 57.377546 57.394280 57.396533 57.381185 80.072221 80.070240 105.847730 105.846510 8.795039579204D+02 PT4760S 2018-02-22T08:00:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N 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 -0.452158 -0.286737 -0.115580 -0.134396 0.030829 -0.538695 -0.412870 -0.434615 -0.361595 -0.403113 -0.109537 0.482123 -0.742298 -0.315141 -0.377066 -0.362979 -0.239704 -0.256904 -0.267108 -0.496403 0.180742 0.230775 0.211878 0.194823 0.225686 0.213980 0.218934 0.205336 0.219403 0.224051 0.218247 0.226531 0.209876 0.233604 0.222653 0.201971 0.226872 0.249273 0.206303 0.354339 0.222512 0.223028 0.229185 0.204716 0.207484 0.231745 0.00000 -9.94378 -9.94314 -9.93749 -9.93462 -9.93422 -9.93259 -9.92953 -9.92195 -9.89383 -9.89376 -9.88967 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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 -18.77308 -18.74875 -14.01215 -13.99431 -9.94870 -9.94378 -9.94314 -9.93749 -9.93462 -9.93422 -9.93259 -9.92953 -9.92195 -9.89383 -9.89376 -9.88967 -9.88924 -9.88883 -9.88393 -9.87966 -0.94433 -0.91430 -0.87424 -0.83396 -0.75476 -0.72183 -0.70392 -0.67888 -0.67071 -0.65967 -0.64259 -0.61128 -0.59813 -0.58008 -0.55398 -0.53135 -0.52537 -0.52133 -0.48341 -0.48122 -0.46067 -0.44363 -0.43898 -0.43465 -0.42732 -0.42367 -0.40673 -0.40159 -0.39310 -0.38614 -0.38012 -0.37592 -0.37176 -0.36999 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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 H 1S 2S 22 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|22 H 1S|2S|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 1.13235 0.85947 0.94378 0.92422 0.98642 1.17778 1.27264 0.23279 0.43657 0.49607 1.13237 0.85943 0.94077 0.91144 1.09069 1.23388 1.08907 0.29241 0.39961 0.35504 1.15935 0.83093 0.82119 0.77491 0.93674 0.96037 1.12158 0.11894 0.09893 0.29500 1.15905 0.83120 0.80357 0.71701 0.94103 0.92750 1.23468 0.08673 0.05047 0.41903 1.17441 0.81403 0.73052 0.59192 0.84196 0.85592 0.87694 0.00913 0.10174 0.03422 1.17430 0.81415 0.72822 0.67184 0.89133 0.81153 0.93744 0.09967 0.09844 0.21962 1.17431 0.81415 0.72886 0.65555 0.87833 0.87084 0.88740 0.10395 0.11784 0.16139 1.17429 0.81419 0.72863 0.66065 0.85183 0.84818 0.94357 0.08366 0.12779 0.20248 1.17432 0.81418 0.72674 0.61371 0.87982 0.92282 0.85024 0.10447 0.19874 0.06735 1.17434 0.81411 0.73456 0.62858 0.82113 0.89197 0.91895 0.07093 0.14504 0.20756 1.17444 0.81402 0.74370 0.55331 0.80107 0.88898 0.85619 0.03526 0.13012 0.10861 1.17441 0.81412 0.76835 0.29424 0.83366 0.93715 0.79832 -0.09638 -0.14424 0.16716 1.17424 0.81432 0.72280 0.69909 0.88240 0.91731 0.90501 0.16854 0.22740 0.20287 1.17443 0.81415 0.74808 0.59911 0.79246 0.87253 0.91824 0.09493 0.16626 0.10692 1.17431 0.81415 0.74553 0.53361 0.92442 0.89990 0.81118 0.04089 0.15118 0.27614 1.17432 0.81415 0.74537 0.53114 0.91140 0.90753 0.81579 0.03855 0.16892 0.26854 1.17443 0.81411 0.75438 0.53284 0.91587 0.92171 0.76230 0.00108 0.11607 0.24057 1.17443 0.81412 0.75503 0.52853 0.92033 0.91703 0.76227 0.04378 0.08021 0.23346 1.17437 0.81422 0.74956 0.52522 0.92844 0.89335 0.79617 0.14937 -0.00227 0.24386 1.17437 0.81435 0.74852 0.65945 0.90311 0.93508 0.79023 0.17099 0.18662 0.10934 0.51727 0.28894 0.51455 0.26322 0.51420 0.26591 0.51107 0.30008 0.51658 0.26239 0.51269 0.27680 0.51315 0.26087 0.51327 0.30205 0.51470 0.26587 0.51455 0.25859 0.51056 0.27257 0.51796 0.26186 0.51106 0.28938 0.51116 0.24927 0.51114 0.27209 0.51197 0.28927 0.51182 0.27032 0.51933 0.24334 0.51826 0.25753 0.47818 0.16332 0.51712 0.26633 0.51705 0.26632 0.51630 0.25988 0.51222 0.28173 0.51247 0.28037 0.51376 0.25203 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 O O N N 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 -0.462091 -0.304718 -0.117935 -0.170282 -0.030774 -0.446515 -0.392632 -0.435259 -0.352388 -0.407165 -0.105691 0.453193 -0.713988 -0.287118 -0.371316 -0.375700 -0.233364 -0.229170 -0.272299 -0.492051 0.193794 0.222231 0.219889 0.188849 0.221027 0.210510 0.225983 0.184686 0.219430 0.226853 0.216868 0.220180 0.199562 0.239569 0.216763 0.198754 0.217860 0.237329 0.224207 0.358495 0.216555 0.216623 0.223826 0.206048 0.207154 0.234216 0.00000 6.65849170e-01 2.50949015e-01 7.57782795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6924 0.6378 1.9261 2.6422 -126.4996 -115.3876 -127.1532 8.1314 11.8886 1.3274 -3.4861 7.6258 -4.1397 8.1314 11.8886 1.3274 37.5516 20.6921 11.5669 -25.9251 42.9480 69.9041 7.0411 14.4972 8.2701 -9.3894 -8860.9741 -1084.4803 -1014.3693 159.8557 189.2003 -100.0348 41.9583 -69.6142 17.0949 -1712.9141 -1874.2385 -358.2874 78.4580 6.0833 16.6226 0 -884.0262681 3.293E-9 2.169E-5 -2.591837,5.6696259,-3.0777889,6.0454599,8.8389015,0.9868562 C01 [X(C16H26N2O2)] 0.6658492 0.250949 0.7577828 @ 0.000033816 0.000015650 0.000005218 0.000013619 -0.000025806 0.000008443 0.000018232 -0.000062537 -0.000048066 0.000005642 0.000069454 -0.000032174 0.000004312 0.000032126 0.000032836 0.000020047 -0.000022796 0.000022197 -0.000019879 -0.000018023 0.000037634 -0.000033777 -0.000100192 -0.000021647 -0.000018706 0.000023141 -0.000039115 -0.000070007 0.000021705 0.000031623 -0.000009050 -0.000005728 0.000036350 0.000042243 -0.000023668 0.000052021 0.000051752 0.000007100 0.000020775 -0.000004375 0.000009789 -0.000007842 -0.000016587 -0.000008797 -0.000007378 -0.000040630 0.000023512 0.000003153 0.000002948 -0.000014947 -0.000022175 0.000011387 -0.000011783 -0.000004770 -0.000018167 0.000022564 -0.000003402 0.000003714 -0.000005348 0.000010390 0.000010944 0.000004278 0.000019848 0.000013582 -0.000011027 0.000000736 -0.000019429 0.000009242 -0.000017401 0.000017497 -0.000005909 -0.000016695 -0.000000964 0.000012768 -0.000007349 0.000007886 0.000038346 0.000011306 -0.000010050 0.000027079 0.000006086 -0.000012897 -0.000002781 0.000001962 -0.000006393 -0.000009668 0.000014857 -0.000004099 -0.000008741 -0.000012364 0.000018828 -0.000006004 -0.000002252 0.000007626 -0.000005196 0.000011483 -0.000012298 0.000008667 0.000007105 -0.000015175 -0.000009992 0.000000761 -0.000008611 0.000003250 -0.000001080 -0.000002052 0.000011084 -0.000007499 -0.000008142 0.000006182 -0.000005337 0.000017297 0.000012855 -0.000021312 0.000003780 -0.000003738 -0.000010659 0.000005411 -0.000014838 -0.000016380 0.000006245 0.000009424 -0.000005725 0.000005351 -0.000001630 -0.000006209 0.000008158 0.000002834 0.000000781 -0.000000556 0.000011449 -0.000006285 0.000003722 -0.000004157 -0.000009413 -0.000002195 0.000000808 -0.000003037 252.18339999999984 AuxInfo=1/0/N:13,20,9,19,17,18,15,16,8,7,6,10,14,5,12,11,4,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,15.3/rA:46OONNCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s3;s1s10;s4;s9;s2s11;s12;s12;s15;s16;s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s15;s16;s1;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000258238 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:13,20,9,19,17,18,15,16,8,7,6,10,14,5,12,11,4,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,15.3/rA:46OONNCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s3;s1s10;s4;s9;s2s11;s12;s12;s15;s16;s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s15;s16;s1;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32157.inp" -scrdir="/scratch/" chk=000258238-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 000258238 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 16 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000548 0.000099 0.088555 0.025556 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.638539e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1591.8195174886 252 584 252 76 76 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 46 46 46 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 0 252.18339999999984 AuxInfo=1/0/N:13,20,9,19,17,18,15,16,8,7,6,10,14,5,12,11,4,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,15.3/rA:46OONNCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s3;s1s10;s4;s9;s2s11;s12;s12;s15;s16;s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s15;s16;s1;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766623 0.000000 3.749233 4.402273 0.000000 6.534076 7.123184 2.954574 0.000000 4.879571 5.712283 1.504114 2.492654 0.000000 5.919684 6.933735 2.531957 1.473257 1.554242 0.000000 4.375880 4.866107 1.484351 2.473737 2.499071 2.710638 0.000000 5.877409 6.074560 2.505171 1.473601 2.816402 2.503431 1.536750 0.000000 5.829651 6.087203 2.529150 3.078268 1.552259 2.564725 3.493122 3.369046 0.000000 2.395647 3.793216 1.482686 4.246496 2.508494 3.553150 2.467014 3.828573 3.634178 0.000000 1.470604 2.386499 2.523081 5.331253 3.853893 4.916821 3.089130 4.539118 4.718667 1.539121 0.000000 7.926280 8.449999 4.348619 1.402031 3.742932 2.523312 3.773999 2.502994 4.037790 5.643764 6.719789 0.000000 5.498894 5.438065 3.055820 4.517794 2.578768 3.947591 4.299933 4.508572 1.540641 3.740204 4.523660 5.544134 0.000000 2.457241 1.472567 3.047529 5.858054 4.273374 5.565368 3.772910 4.957365 4.642188 2.562719 1.532427 7.206670 4.052821 0.000000 8.738795 8.897602 5.189482 2.462969 4.824583 3.822686 4.397494 2.904466 4.891996 6.562989 7.428675 1.431736 6.297565 7.767382 0.000000 8.759666 9.570776 5.275334 2.473711 4.381115 2.960875 4.886829 3.816231 4.702143 6.436109 7.679050 1.431232 6.241293 8.265126 2.449469 0.000000 10.130866 10.293583 6.572197 3.751195 6.094744 4.986550 5.790558 4.309908 6.068326 7.937004 8.833654 2.470418 7.487866 9.168787 1.409440 2.818116 0.000000 10.149045 10.875671 6.638819 3.757709 5.750838 4.365300 6.168080 4.965496 5.913612 7.832956 9.043600 2.469556 7.436827 9.589815 2.817439 1.409155 2.430644 0.000000 10.788187 11.221357 7.214822 4.275727 6.504162 5.225882 6.568599 5.185282 6.524956 8.513709 9.576559 2.873730 8.009971 10.012599 2.459067 2.459602 1.414075 1.414604 0.000000 4.090671 1.460754 5.413347 8.045484 6.596453 7.913645 5.953267 6.976836 6.662437 4.988320 3.731067 9.319523 5.773406 2.444279 9.663241 10.479907 11.028746 11.744109 12.013033 0.000000 4.673921 5.904988 2.124995 3.416753 1.110472 2.150637 3.307336 3.855938 2.164584 2.471384 3.945272 4.594821 2.780559 4.473249 5.792278 4.988573 7.005302 6.360174 7.267449 6.818931 0.000000 5.685093 7.084785 2.838742 2.150083 2.196019 1.112949 2.866912 3.015663 3.517612 3.476427 4.868047 3.097780 4.750411 5.791310 4.420496 3.334652 5.529676 4.714647 5.671596 8.208050 2.422475 0.000000 6.793357 7.832811 3.463765 2.112161 2.165967 1.104395 3.792201 3.395202 2.710080 4.428196 5.855606 2.641365 4.133848 6.416386 4.009652 2.601830 4.964130 3.922765 4.949760 8.737607 2.486931 1.785884 0.000000 4.403740 5.398967 2.162720 2.746790 2.982949 2.822241 1.120159 2.173862 4.258668 2.667062 3.370258 3.946195 5.142750 4.406983 4.691982 4.874825 6.009477 6.154020 6.657114 6.632150 3.565999 2.538211 3.914789 0.000000 4.182516 4.203168 2.126153 3.413629 3.417312 3.802450 1.106155 2.153706 4.209181 2.801049 2.828632 4.609790 4.758752 3.354443 4.977174 5.830325 6.359442 7.042840 7.289133 5.271376 4.192482 3.955939 4.869291 1.787496 0.000000 6.177480 5.915104 2.784773 2.150626 3.086925 3.134714 2.176829 1.113418 3.127767 4.200078 4.748941 2.964842 4.104314 4.813796 3.058307 4.332074 4.422800 5.374754 5.432968 6.610578 4.189438 3.875213 3.870548 3.095366 2.466837 0.000000 6.460338 6.600711 3.442227 2.119076 3.872757 3.340329 2.157184 1.107716 4.464474 4.614072 5.152732 2.687652 5.596257 5.647938 2.701734 4.019351 4.008666 4.987112 5.004032 7.532331 4.867316 3.646736 4.197784 2.457148 2.455599 1.789352 0.000000 6.723331 7.149683 3.470708 3.373303 2.174367 2.725041 4.360357 4.048054 1.109699 4.494419 5.706445 4.045614 2.181284 5.693722 4.991809 4.396519 5.996998 5.510408 6.236763 7.704714 2.502092 3.695302 2.401697 4.992967 5.183142 3.879267 5.094592 0.000000 6.299740 6.205212 2.790281 2.766993 2.181622 2.826085 3.349073 2.844244 1.106196 4.131194 5.026227 3.582256 2.179521 4.842412 4.158977 4.475780 5.340954 5.585265 5.972850 6.711148 3.080793 3.872827 3.069550 4.251679 3.943561 2.321657 3.868569 1.777148 0.000000 2.585411 4.064625 2.116305 4.810749 2.614632 3.877337 3.407416 4.602711 3.526406 1.104706 2.145619 6.176741 3.330659 2.786892 7.185866 6.836881 8.529818 8.239203 9.013525 5.096038 2.185738 3.874219 4.544747 3.660227 3.809613 4.864701 5.499710 4.271694 4.256659 0.000000 2.567008 4.536930 2.173033 4.370917 2.961366 3.592656 2.719139 4.107440 4.343874 1.118493 2.154595 5.712341 4.670890 3.499247 6.721363 6.369494 8.050352 7.762001 8.526433 5.849767 2.779676 3.166933 4.478292 2.433468 3.165097 4.725604 4.747226 5.067212 4.861684 1.790266 0.000000 2.114622 2.612452 2.829994 5.262095 4.295375 5.105233 2.821834 4.275622 5.228381 2.198869 1.111197 6.592601 5.245643 2.154619 7.163701 7.642386 8.555643 8.957977 9.382219 4.009645 4.579262 4.996541 6.140086 2.993885 2.270248 4.558615 4.669076 6.243032 5.345963 3.084907 2.516649 0.000000 5.374858 5.684363 3.465717 5.123733 2.866916 4.262870 4.866070 5.261625 2.201050 3.781673 4.660566 6.179608 1.107398 4.314102 7.089434 6.706544 8.263724 7.936206 8.657272 6.060403 2.615993 4.907650 4.346604 5.554349 5.391681 5.020656 6.363482 2.535572 3.108925 3.077753 4.621167 5.535788 0.000000 4.750218 4.373783 2.700899 4.706534 2.814527 4.281537 3.913522 4.354433 2.180730 3.250455 3.708377 5.860007 1.104301 3.027880 6.510532 6.736013 7.788722 7.973318 8.458539 4.690351 3.115918 4.985761 4.717034 4.824077 4.141942 3.908002 5.383959 3.096874 2.542942 2.970819 4.308028 4.414425 1.791278 0.000000 6.465001 6.077708 4.050809 5.164549 3.539939 4.756428 5.169547 5.163256 2.196970 4.810099 5.472762 6.018465 1.105273 4.794568 6.622090 6.701587 7.712127 7.774954 8.247509 6.180086 3.801968 5.659949 4.804619 6.084161 5.559127 4.573475 6.215408 2.542093 2.510547 4.404880 5.764478 6.160950 1.786299 1.791130 0.000000 2.726472 2.127409 3.363254 6.226449 4.285506 5.732334 4.415159 5.526946 4.481475 2.795407 2.182331 7.573686 3.592743 1.112405 8.237710 8.525743 9.621549 9.865629 10.377439 2.682360 4.284468 6.010301 6.446003 5.057618 4.210068 5.339171 6.348917 5.444317 4.866796 2.562444 3.788350 3.086617 3.642866 2.634283 4.295004 0.000000 3.427981 2.138081 2.782244 5.287311 3.986634 5.219795 3.347321 4.280356 4.134324 2.873415 2.191528 6.563456 3.656032 1.108965 6.982750 7.715099 8.365489 8.979808 9.286989 2.766276 4.439877 5.614799 6.065284 4.197017 2.863594 3.951295 4.967207 5.231404 4.111070 3.236136 3.879691 2.497424 4.191776 2.595155 4.285031 1.811768 0.000000 8.413637 8.283974 4.980555 2.711673 4.894403 4.166435 4.074799 2.562883 4.901528 6.372318 7.037209 2.196666 6.162169 7.255688 1.094198 3.450176 2.162454 3.911177 3.439177 8.981788 5.949968 4.800431 4.558073 4.522195 4.435196 2.477192 2.215966 5.210464 4.028590 7.068186 6.634453 6.690247 7.053700 6.211605 6.459229 7.810472 6.395431 0.000000 8.448421 9.534390 5.145718 2.731354 4.101687 2.640901 4.964637 4.181774 4.594219 6.138173 7.500515 2.197536 6.095936 8.186996 3.450903 1.094470 3.911768 2.161357 3.439082 10.500585 4.483878 2.819238 2.070210 4.836026 6.003237 4.799043 4.538055 4.190720 4.629876 6.429420 5.974285 7.569069 6.386901 6.656354 6.647080 8.358586 7.764591 4.372272 0.000000 0.994177 2.241418 4.474684 7.290076 5.689435 6.779485 5.019004 6.498148 6.511453 3.245614 1.989806 8.678949 6.043349 2.490138 9.395293 9.590135 10.797900 10.966814 11.534606 3.496275 5.551333 6.600133 7.673422 5.125394 4.635579 6.699768 7.027283 7.456475 6.906528 3.427230 3.516470 2.422239 5.966655 5.184295 6.926779 2.819316 3.525890 8.979304 9.336434 0.000000 10.807476 10.751236 7.302795 4.625414 6.951043 5.945957 6.438753 4.932942 6.835828 8.690759 9.463381 3.455564 8.177370 9.709498 2.164710 3.914687 1.096630 3.429058 2.179084 11.412349 7.916461 6.509949 5.986667 6.716088 6.863078 4.904383 4.499194 6.829100 6.000890 9.328104 8.854072 9.113888 9.027730 8.410362 8.323551 10.216875 8.839632 2.469959 5.008367 11.412232 0.000000 10.836859 11.731339 7.410740 4.635044 6.409244 4.998591 7.035840 5.932216 6.595830 8.520443 9.810845 3.454582 8.101082 10.412418 3.913967 2.164203 3.428884 1.096618 2.179477 12.625557 6.878096 5.238503 4.397455 6.942171 7.964825 6.382772 5.994427 6.061062 6.392663 8.850624 8.379546 9.778327 8.493783 8.719873 8.436411 10.627547 9.860049 5.007781 2.467865 11.695529 4.342610 0.000000 11.880045 12.289657 8.308132 5.370544 7.578017 6.295365 7.648834 6.252224 7.544898 9.607667 10.667378 3.968549 9.012976 11.090774 3.451976 3.452156 2.186925 2.187100 1.094819 13.059511 8.320789 6.716352 5.959672 7.721089 8.344189 6.462201 6.014673 7.198678 6.979986 10.099672 9.607824 10.457129 9.658835 9.490224 9.191117 11.454700 10.346053 4.340875 4.340007 12.624769 2.521049 2.520999 0.000000 4.269906 2.133387 5.655924 8.381408 6.668143 8.094112 6.433756 7.453576 6.623605 5.157486 4.075529 9.671823 5.533734 2.733889 10.111303 10.752410 11.474933 12.037463 12.386562 1.110605 6.755789 8.419689 8.824098 7.128328 5.902471 7.068224 8.128131 7.594334 6.802914 5.023440 6.065071 4.607240 5.669914 4.520936 5.876761 2.495933 3.176778 9.500521 10.698858 3.735028 11.913503 12.870413 13.438244 0.000000 4.808800 2.130981 5.374924 7.757744 6.516510 7.790437 5.812024 6.628878 6.400189 5.255744 4.134994 8.949418 5.553970 2.735907 9.157162 10.172443 10.482351 11.371647 11.531579 1.110118 6.894585 8.207581 8.594602 6.620781 5.088155 6.113347 7.155507 7.450089 6.285218 5.439957 6.195065 4.303144 6.022384 4.469904 5.825785 3.063998 2.593628 8.409262 10.296663 4.344893 10.788522 12.295768 12.548820 1.805778 0.000000 4.600522 2.063891 6.345804 8.958957 7.597192 8.867313 6.763230 7.824548 7.733110 5.832796 4.447939 10.228777 6.872494 3.365083 10.525304 11.415865 11.886458 12.674829 12.909554 1.101347 7.810864 9.098622 9.731629 7.363739 5.990040 7.492103 8.285663 8.785139 7.757727 5.993698 6.593489 4.576639 7.140876 5.788017 7.276491 3.676234 3.739807 9.800621 11.450175 3.827827 12.228931 13.571483 13.951217 1.806539 1.804285 0.000000 C16H26N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:13,20,9,19,17,18,15,16,8,7,6,10,14,5,12,11,4,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,15.3/rA:46OONNCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s3;s1s10;s4;s9;s2s11;s12;s12;s15;s16;s17s18;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s15;s16;s1;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7737251 0.1282280 0.1264780 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= 14878 NPrTT= 74418 LenC2= 12789 LenP2D= 40168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.16D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -883.680225311138 -883.778628220880 -0.098402909742 -883.999063893275 -0.220435672395 -884.007676599970 -0.008612706694 -884.024516456768 -0.016839856798 -884.026052300432 -0.001535843664 -884.026095054910 -0.000042754478 -884.026101666814 -0.000006611903 -884.026250809356 -0.000149142542 -884.026251378026 -0.000000568670 -884.026251523400 -0.000000145375 -884.026251668182 -0.000000144782 -884.026251674974 -0.000000006792 -884.026251675298 -0.000000000324 -884.026251675372 -0.000000000075 -884.026251675409 -0.000000000037 -884.026251675 16 8.795041226936e+02 -5.242108812168e+03 1.886758920310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428995. IVT= 212602 IEndB= 212602 NGot= 939524096 MDV= 431192114 LenX= 431192114 LenY= 431128169 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= 31878 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229837. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.77D+02 1.31D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.04D+02 2.32D+00. 138 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 3.85D-01 8.06D-02. 138 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 8.97D-05 7.00D-04. 67 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.49D-08 1.74D-05. 5 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 9.59D-13 7.80D-08. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 5.01D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 626 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.779 -2.544 168.072 4.835 -15.981 149.413 407.452 -0.345 308.036 17.986 -51.821 252.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4360.600S 2018-02-22T08:18:32.000+01:00 -18.77307 -18.74874 -14.01217 -13.99430 -9.94870 -9.94378 -9.94315 -9.93748 -9.93462 -9.93422 -9.93259 -9.92952 -9.92195 -9.89382 -9.89375 -9.88967 -9.88923 -9.88882 -9.88393 -9.87967 -0.94433 -0.91430 -0.87424 -0.83397 -0.75475 -0.72183 -0.70392 -0.67889 -0.67071 -0.65967 -0.64259 -0.61128 -0.59813 -0.58008 -0.55398 -0.53135 -0.52537 -0.52133 -0.48341 -0.48122 -0.46067 -0.44363 -0.43897 -0.43465 -0.42732 -0.42366 -0.40672 -0.40158 -0.39310 -0.38614 -0.38012 -0.37592 -0.37176 -0.36999 -0.36710 -0.36116 -0.35447 -0.34187 -0.33511 -0.32941 -0.32261 -0.31278 -0.30635 -0.30467 -0.29901 -0.29047 -0.28765 -0.28394 -0.27900 -0.27130 -0.24150 -0.21552 -0.21260 -0.21226 -0.16740 -0.15550 -0.02508 -0.00865 0.02738 0.06224 0.06702 0.07908 0.08297 0.08752 0.09358 0.09816 0.10106 0.10973 0.11011 0.11746 0.11987 0.12566 0.12794 0.13105 0.13863 0.14355 0.14387 0.14703 0.14791 0.14994 0.15295 0.16285 0.16728 0.16916 0.17651 0.18073 0.18199 0.18478 0.18944 0.19717 0.20437 0.20839 0.21165 0.21568 0.22823 0.23007 0.23281 0.23327 0.23788 0.24552 0.25183 0.25628 0.26199 0.27055 0.27885 0.28394 0.28705 0.29146 0.30413 0.31148 0.31829 0.32603 0.33095 0.33572 0.34173 0.34568 0.35070 0.36346 0.37452 0.37707 0.38022 0.38272 0.38687 0.39039 0.39760 0.40505 0.41304 0.41553 0.42442 0.42734 0.42880 0.43650 0.44853 0.45043 0.45872 0.46165 0.47307 0.48206 0.48306 0.50721 0.50921 0.52208 0.52672 0.54145 0.56951 0.57719 0.59580 0.60474 0.61581 0.63735 0.65953 0.66503 0.67344 0.68379 0.71335 0.72917 0.74952 0.75426 0.77531 0.82116 0.83288 0.83596 0.84068 0.86351 0.87456 0.88573 0.89689 0.90581 0.92247 0.92958 0.94899 0.95367 0.96478 0.97273 0.98619 0.99337 1.01081 1.01488 1.02087 1.02627 1.03679 1.04628 1.05388 1.05966 1.06739 1.08751 1.09532 1.09892 1.12620 1.13780 1.14930 1.15722 1.16726 1.17133 1.18221 1.18484 1.20964 1.23713 1.24889 1.29333 1.30727 1.31033 1.32854 1.33983 1.38712 1.40139 1.45106 1.51340 1.60623 1.69343 1.71590 1.73513 22.30686 22.46760 22.49000 22.52448 22.55304 22.56981 22.57368 22.59798 22.61560 22.63330 22.64086 22.65165 22.68132 22.69135 22.70038 22.78873 31.55650 31.58286 41.51358 41.53580 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 O O N N 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 -0.462092 -0.304690 -0.117938 -0.170487 -0.030744 -0.446416 -0.392953 -0.434854 -0.352528 -0.406954 -0.105727 0.453234 -0.713925 -0.287194 -0.371198 -0.375733 -0.233368 -0.229190 -0.272260 -0.492061 0.193801 0.222243 0.219855 0.188961 0.221024 0.210432 0.225943 0.184707 0.219438 0.226823 0.216790 0.220196 0.199568 0.239545 0.216766 0.198783 0.217842 0.237286 0.224195 0.358486 0.216543 0.216628 0.223798 0.206043 0.207157 0.234224 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 O O N N C C C C C C C C C C C C C C C C -0.103606 -0.304690 -0.117938 -0.170487 0.163057 -0.004318 0.017032 0.001521 0.051617 0.036660 0.114469 0.453234 -0.058045 0.129431 -0.133912 -0.151538 -0.016826 -0.012562 -0.048462 0.155363 0.00000 -6.86658050e-01 -1.38012021e-02 7.80553225e-01 2.72779348e+02 -2.54415869e+00 1.68071502e+02 4.83500015e+00 -1.59808360e+01 1.49412813e+02 -12.0847 -4.8476 0.0004 0.0005 0.0008 0.8795 13.8872 20.8563 43.1891 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7119 20.4330 43.1549 57.2351 71.0912 75.6078 88.0793 91.9729 111.6267 142.9258 159.2700 172.7585 200.5448 207.0377 222.1870 237.7208 256.7002 276.6417 296.8468 326.7341 335.0564 365.5918 394.7299 414.7064 429.3439 447.8010 465.0700 487.6125 511.1224 522.0745 553.8587 557.0842 613.9353 682.5691 691.8037 717.7779 735.8806 751.3483 801.4344 814.7670 842.2237 850.9805 861.3641 874.9520 913.8918 923.1121 930.1994 952.3956 961.9800 972.3487 975.6881 1003.3485 1022.8664 1030.2111 1038.6458 1059.1553 1063.6516 1066.7153 1085.3567 1089.1270 1100.2723 1105.9735 1116.9645 1128.2756 1140.4332 1155.6549 1157.5434 1170.9079 1181.0250 1196.4732 1198.8475 1220.4043 1234.4276 1250.8301 1259.7645 1266.3712 1278.4399 1290.5271 1317.5156 1325.5793 1333.3435 1334.7849 1345.2798 1348.6357 1359.1302 1373.1611 1376.2508 1378.6732 1389.7008 1394.7477 1406.3502 1437.1511 1448.8100 1454.4761 1458.2559 1460.2716 1464.4679 1472.8649 1475.4919 1477.6432 1485.7064 1488.6174 1493.2514 1503.2126 1574.8953 1621.8141 2852.8259 2874.9018 2915.4792 2922.0395 2931.7094 2941.0581 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