Gaussian 09 GINC-KIMIK2072 CBGUSER 000216597 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.2160999999998 0 1 AuxInfo=1/0/N:20,21,11,22,13,18,19,10,12,4,6,7,16,17,8,5,9,15,14,3,2,1/E:(1,2)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2;s5s7;s3s5;s8;s2;s9;s10s12;s1s3;s14;s15;s15;s16;s17;s16;s17;s18s19;s4;s4;s6;s6;s7;s7;s10;s11;s11;s11;s12;s13;s3;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2136.inp" -scrdir="/scratch/" chk=000216597.chk nprocshared=4 mem=3GB #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 000216597 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 14 6 7 11 9 14 35 5 6 23 24 8 9 25 26 8 27 28 10 12 13 29 30 31 32 13 33 34 15 16 17 18 20 19 21 22 36 22 37 38 39 40 41 42 43 44 1.2137 1.4965 1.4998 1.4937 1.4318 1.4137 1.0263 1.5029 1.5374 1.1142 1.1079 1.4021 1.4213 1.111 1.1108 1.5105 1.1153 1.1181 1.4061 1.4031 1.393 1.087 1.1023 1.0997 1.1022 1.396 1.0953 1.09 1.4961 1.4079 1.4079 1.403 1.4918 1.4028 1.492 1.3964 1.0876 1.3966 1.0875 1.1001 1.104 1.0976 1.0997 1.1042 1.0975 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 9 9 14 5 5 5 6 6 23 4 4 8 2 2 2 4 4 25 2 2 2 8 8 27 5 5 7 3 3 5 8 8 13 2 2 2 30 30 31 9 9 13 10 10 12 1 1 3 14 14 16 15 15 18 15 15 19 16 16 22 17 17 22 16 16 16 38 38 39 17 17 17 41 41 42 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 7 11 11 14 35 35 6 23 24 23 24 24 8 9 9 4 25 26 25 26 26 8 27 28 27 28 28 7 10 10 5 12 12 13 29 29 30 31 32 31 32 32 13 33 33 12 34 34 3 15 15 16 17 17 18 20 20 19 21 21 22 36 36 22 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 44 44 111.3506 110.6465 109.9885 126.8929 115.7253 117.3817 111.3661 108.477 112.0191 109.1261 108.9639 106.7468 118.9855 122.0747 118.9184 107.8756 108.309 113.4479 109.7541 110.212 107.1971 114.5056 112.7005 105.5115 108.2193 108.7699 106.7764 122.382 120.4121 117.2022 118.5695 121.1269 120.3035 120.016 120.1301 119.8534 108.7538 115.1891 109.0425 108.4019 106.7378 108.392 119.7335 120.4232 119.8426 120.6159 120.01 119.3741 123.3017 124.7589 111.9394 119.6182 119.5687 120.755 119.1839 120.2393 120.5764 119.2061 120.2043 120.5893 120.0779 119.9881 119.9322 120.0611 120.0106 119.9264 111.9357 110.981 113.0746 106.617 107.0804 106.7814 111.9094 110.9308 113.0557 106.6597 107.141 106.7813 120.6994 119.6527 119.6475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 35 35 9 9 35 35 6 6 23 23 24 24 5 5 5 23 23 23 24 24 24 4 4 9 9 4 4 8 8 2 2 27 27 28 28 5 5 7 7 3 3 5 5 8 8 29 29 9 9 33 33 1 1 3 3 14 14 17 17 14 14 16 16 15 15 20 20 15 15 15 18 18 18 15 15 21 21 15 15 15 19 19 19 16 16 36 36 17 17 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 4 25 26 4 25 26 8 27 28 8 27 28 30 31 32 30 31 32 5 12 5 12 1 15 1 15 8 9 8 9 8 9 2 25 26 2 25 26 2 25 26 7 10 7 10 3 12 3 12 5 10 5 10 5 10 13 29 13 29 13 33 13 33 12 34 12 34 10 34 10 34 16 17 16 17 18 20 18 20 19 21 19 21 22 36 22 36 38 39 40 38 39 40 22 37 22 37 41 42 43 41 42 43 19 44 19 44 18 44 18 44 -64.3225 176.9409 58.061 173.0278 54.2912 -64.5887 38.6083 -85.6655 158.1795 161.6355 37.3617 -78.7933 -62.1225 59.755 -178.1586 174.4378 -63.6846 58.4018 177.5476 -2.5316 -2.5497 177.3711 0.3562 -179.6721 -179.545 0.4266 -27.9603 153.7457 92.1506 -86.1434 -150.2787 31.4272 58.3933 176.203 -65.9588 -61.3336 56.4761 174.3144 -177.5426 -59.7329 58.1053 2.156 -178.5623 -179.4955 -0.2138 -1.5145 178.5641 -179.8096 0.269 -7.0381 173.6584 119.585 -59.7185 -124.7696 55.9269 0.1314 179.882 179.4494 -0.8 179.8402 0.1515 -0.2404 -179.9291 -0.1003 179.8373 -179.8517 0.0859 0.1554 -179.7826 179.8459 -0.0921 -89.5454 87.7034 90.4835 -92.2678 178.6926 -1.0685 1.4772 -178.284 -178.7056 1.0735 -1.4888 178.2903 -0.6644 179.8167 179.0959 -0.423 -61.1329 57.8547 177.8204 119.1094 -121.903 -1.9374 0.6873 -179.8179 -179.0909 0.4039 61.3898 -57.6007 -177.5175 -118.8342 122.1753 2.2585 -0.1213 -179.8754 179.3979 -0.3562 0.1098 179.8638 -179.3855 0.3686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 13469 LenP2D= 42247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.24D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00091 0.00273 0.00453 0.00791 0.00909 0.01044 0.01219 0.01290 0.01403 0.01478 0.01534 0.01552 0.01604 0.01704 0.01891 0.01968 0.01977 0.02060 0.02084 0.02090 0.02096 0.02107 0.02111 0.02134 0.02162 0.02218 0.02363 0.03195 0.04359 0.04415 0.04778 0.05501 0.06018 0.06589 0.06834 0.06930 0.07125 0.07199 0.07279 0.07366 0.08395 0.08938 0.09317 0.09993 0.10102 0.12025 0.12510 0.15386 0.15615 0.15900 0.15997 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16004 0.16018 0.16028 0.16077 0.16183 0.16831 0.17475 0.19317 0.19911 0.22110 0.22173 0.23231 0.23482 0.23505 0.23791 0.24364 0.24738 0.24946 0.25085 0.25220 0.27376 0.27991 0.30497 0.30634 0.31512 0.31657 0.31965 0.32121 0.32281 0.32521 0.32606 0.32802 0.32834 0.32997 0.33190 0.33258 0.33318 0.33450 0.33546 0.33596 0.33680 0.33740 0.33960 0.34056 0.34128 0.34693 0.34767 0.34891 0.35101 0.35124 0.35344 0.37904 0.40295 0.40864 0.41578 0.41866 0.42238 0.43443 0.44084 0.44686 0.45032 0.45412 0.45793 0.46058 0.47433 0.55341 0.61900 1.14008 RFO step: Lambda=-2.85610109D-07. 1 2 3 0.00218172 0.00000164 0.00000000 0.00000217 0.00000205 0.00000205 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 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 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 2.39577 2.79140 2.79114 2.78531 2.69795 2.63943 1.93254 2.88297 2.91180 2.09677 2.09940 2.67540 2.70684 2.08854 2.12045 2.87999 2.12647 2.09131 2.67695 2.67927 2.66183 2.07265 2.08689 2.11712 2.08812 2.66530 2.06171 2.07004 2.87024 2.69346 2.69293 2.67705 2.87236 2.67718 2.87188 2.66794 2.07157 2.66791 2.07163 2.08997 2.09010 2.08436 2.08991 2.09016 2.08446 2.07087 1.93325 1.97597 1.95298 2.26195 2.02708 1.99405 1.95905 1.91649 1.93594 1.89253 1.88120 1.87609 2.09618 2.11190 2.07498 1.91896 1.89737 1.94751 1.91361 1.91249 1.87314 1.97178 1.93746 1.89288 1.89368 1.90591 1.85858 2.11444 2.09624 2.07246 2.05038 2.12388 2.10888 2.10093 2.08512 2.09713 1.91583 1.97851 1.91317 1.88734 1.88438 1.88205 2.07956 2.08293 2.12068 2.10527 2.09630 2.08155 2.17233 2.13923 1.97162 2.08116 2.08225 2.11794 2.06844 2.11166 2.10284 2.06868 2.11076 2.10349 2.10795 2.08024 2.09498 2.10776 2.08048 2.09492 1.95695 1.93228 1.93942 1.86068 1.88511 1.88607 1.95628 1.93122 1.94007 1.85959 1.88688 1.88648 2.09516 2.09404 2.09397 -1.16698 3.02125 0.95881 2.90610 0.81115 -1.25129 0.87043 -1.26132 2.98579 3.09321 0.96147 -1.07461 -1.01158 1.10086 -3.07857 3.07197 -1.09877 1.00499 -3.10139 0.05164 0.05654 -3.07361 0.01579 -3.12423 3.14130 0.00128 -0.27189 2.88635 1.83459 -1.29035 -2.37748 0.78076 0.84043 2.92550 -1.30608 -1.27983 0.80524 2.85684 2.97735 -1.22076 0.83084 -0.00316 3.12844 3.12213 -0.02946 0.02981 -3.12312 -3.09533 0.03493 -0.28788 2.86358 1.86824 -1.26350 -2.39584 0.75561 0.00591 3.14135 3.13775 -0.01000 3.11342 -0.02411 -0.01636 3.12930 0.01321 -3.14084 -3.12219 0.00695 -0.00788 -3.13713 3.12956 0.00031 -1.55689 1.52054 1.58316 -1.62259 3.10782 -0.01026 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0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00006 -0.00005 0.00004 -0.00002 0.00004 -0.00003 0.00003 -0.00005 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00006 -0.00006 -0.00008 -0.00011 -0.00012 -0.00014 -0.00006 -0.00004 -0.00005 0.00001 0.00002 0.00002 0.00006 0.00005 0.00004 0.00001 0.00000 -0.00001 0.00025 0.00022 0.00030 0.00027 -0.00022 -0.00021 -0.00027 -0.00026 -0.00011 -0.00012 -0.00015 -0.00016 -0.00013 -0.00014 0.00013 0.00013 0.00013 0.00014 0.00015 0.00014 0.00013 0.00014 0.00013 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00006 0.00002 0.00005 0.00009 0.00011 0.00008 0.00010 0.00009 0.00011 -0.00003 0.00000 -0.00005 -0.00002 -0.00001 -0.00004 -0.00004 -0.00007 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00021 -0.00021 -0.00022 -0.00022 0.00000 -0.00019 0.00000 -0.00019 0.00009 0.00002 0.00009 0.00002 -0.00006 -0.00008 0.00013 0.00010 -0.00054 -0.00049 -0.00052 -0.00073 -0.00068 -0.00071 -0.00012 -0.00008 -0.00005 -0.00001 0.00028 0.00023 0.00023 0.00021 0.00016 0.00015 0.00003 -0.00002 0.00005 0.00000 0.00006 0.00011 0.00002 0.00007 0.00001 0.00006 0.00006 0.00006 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00002 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00007 -0.00006 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00015 -0.00014 -0.00001 0.00001 0.00009 -0.00010 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00015 -0.00006 -0.00006 0.00000 0.00000 -0.00002 -0.00005 0.00000 -0.00004 0.00000 0.00001 0.00008 -0.00003 0.00001 0.00002 -0.00002 -0.00003 -0.00003 0.00014 0.00013 0.00014 0.00014 0.00017 0.00017 -0.00004 -0.00001 -0.00001 -0.00013 -0.00015 -0.00014 0.00005 0.00003 0.00004 0.00036 0.00031 0.00020 0.00016 0.00002 -0.00019 0.00017 -0.00003 -0.00001 0.00004 -0.00004 0.00001 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00002 0.00004 0.00012 0.00008 0.00007 0.00003 -0.00007 -0.00003 -0.00002 0.00002 -0.00020 -0.00016 -0.00026 -0.00022 -0.00021 -0.00017 -0.00007 -0.00003 -0.00010 -0.00007 0.00000 -0.00005 -0.00005 -0.00009 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00003 0.00006 0.00008 -0.00275 -0.00273 -0.00255 -0.00253 0.00005 0.00005 0.00004 0.00004 0.00001 0.00002 0.00003 0.00004 -0.00007 -0.00007 -0.00007 -0.00006 -0.00007 -0.00002 -0.00012 -0.00007 -0.00002 -0.00013 -0.00007 -0.00002 -0.00009 -0.00003 -0.00001 0.00003 -0.00005 0.00000 0.00004 -0.00004 0.00003 -0.00004 0.00003 -0.00004 0.00005 0.00011 -0.00001 0.00005 2.39578 2.79146 2.79120 2.78537 2.69791 2.63944 1.93254 2.88298 2.91179 2.09678 2.09940 2.67540 2.70684 2.08854 2.12045 2.87999 2.12646 2.09130 2.67696 2.67928 2.66183 2.07265 2.08688 2.11711 2.08812 2.66529 2.06171 2.07004 2.87022 2.69340 2.69295 2.67709 2.87237 2.67718 2.87188 2.66793 2.07158 2.66792 2.07163 2.08997 2.09012 2.08436 2.08992 2.09014 2.08445 2.07087 1.93319 1.97590 1.95293 2.26196 2.02708 1.99405 1.95907 1.91648 1.93595 1.89250 1.88122 1.87608 2.09618 2.11189 2.07500 1.91896 1.89737 1.94748 1.91362 1.91250 1.87315 1.97177 1.93742 1.89287 1.89368 1.90594 1.85861 2.11444 2.09623 2.07247 2.05038 2.12389 2.10886 2.10092 2.08511 2.09713 1.91581 1.97848 1.91317 1.88735 1.88439 1.88207 2.07957 2.08293 2.12068 2.10527 2.09631 2.08154 2.17234 2.13925 1.97160 2.08131 2.08211 2.11793 2.06845 2.11175 2.10275 2.06868 2.11076 2.10348 2.10796 2.08023 2.09498 2.10777 2.08047 2.09492 1.95710 1.93221 1.93935 1.86068 1.88510 1.88606 1.95623 1.93123 1.94003 1.85959 1.88690 1.88656 2.09513 2.09405 2.09399 -1.16701 3.02122 0.95878 2.90624 0.81128 -1.25116 0.87056 -1.26115 2.98595 3.09317 0.96146 -1.07462 -1.01171 1.10071 -3.07871 3.07202 -1.09874 1.00502 -3.10103 0.05196 0.05674 -3.07345 0.01581 -3.12441 3.14147 0.00125 -0.27190 2.88639 1.83455 -1.29034 -2.37753 0.78077 0.84042 2.92549 -1.30608 -1.27983 0.80525 2.85687 2.97737 -1.22074 0.83088 -0.00304 3.12852 3.12220 -0.02943 0.02973 -3.12315 -3.09535 0.03495 -0.28808 2.86341 1.86798 -1.26372 -2.39605 0.75544 0.00585 3.14132 3.13765 -0.01007 3.11342 -0.02416 -0.01640 3.12920 0.01324 -3.14081 -3.12219 0.00694 -0.00786 -3.13710 3.12963 0.00039 -1.55964 1.51781 1.58061 -1.62512 3.10787 -0.01021 0.03177 -3.08630 -3.10863 0.00849 -0.03257 3.08455 -0.01174 3.13678 3.10646 -0.02820 -0.93780 1.13781 -3.04944 2.22777 -1.97981 0.11613 0.01335 -3.13595 -3.10388 0.03001 0.90038 -1.17263 3.01420 -2.26617 1.94400 -0.15235 -0.00684 3.14070 3.12776 -0.00788 0.00602 -3.14152 -3.12781 0.00783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000020 0.007779 0.002182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.561099e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 14 6 7 11 9 14 35 5 6 23 24 8 9 25 26 8 27 28 10 12 13 29 30 31 32 13 33 34 15 16 17 18 20 19 21 22 36 22 37 38 39 40 41 42 43 44 1.2678 1.4771 1.477 1.4739 1.4277 1.3967 1.0227 1.5256 1.5409 1.1096 1.111 1.4158 1.4324 1.1052 1.1221 1.524 1.1253 1.1067 1.4166 1.4178 1.4086 1.0968 1.1043 1.1203 1.105 1.4104 1.091 1.0954 1.5189 1.4253 1.425 1.4166 1.52 1.4167 1.5197 1.4118 1.0962 1.4118 1.0963 1.106 1.106 1.103 1.1059 1.1061 1.103 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 9 9 14 5 5 5 6 6 23 4 4 8 2 2 2 4 4 25 2 2 2 8 8 27 5 5 7 3 3 5 8 8 13 2 2 2 30 30 31 9 9 13 10 10 12 1 1 3 14 14 16 15 15 18 15 15 19 16 16 22 17 17 22 16 16 16 38 38 39 17 17 17 41 41 42 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 7 11 11 14 35 35 6 23 24 23 24 24 8 9 9 4 25 26 25 26 26 8 27 28 27 28 28 7 10 10 5 12 12 13 29 29 30 31 32 31 32 32 13 33 33 12 34 34 3 15 15 16 17 17 18 20 20 19 21 21 22 36 36 22 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 44 44 110.7672 113.2147 111.8973 129.6004 116.1429 114.2509 112.2454 109.807 110.9211 108.4338 107.7851 107.4919 120.1024 121.003 118.8879 109.9482 108.7115 111.584 109.6418 109.5779 107.3233 112.9747 111.0085 108.4539 108.4996 109.2004 106.489 121.1486 120.1054 118.7435 117.4778 121.6891 120.8298 120.3742 119.4684 120.1565 109.7691 113.3601 109.6163 108.1364 107.9668 107.8337 119.1502 119.3433 121.5061 120.6229 120.1091 119.2642 124.4656 122.569 112.9653 119.2418 119.3043 121.3488 118.5126 120.9895 120.4841 118.5265 120.9376 120.5208 120.7764 119.189 120.0334 120.7655 119.2028 120.0303 112.1249 110.7114 111.1205 106.6089 108.0086 108.064 112.0866 110.651 111.1577 106.5467 108.1104 108.0874 120.0436 119.9796 119.9758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 35 35 9 9 35 35 6 6 23 23 24 24 5 5 5 23 23 23 24 24 24 4 4 9 9 4 4 8 8 2 2 27 27 28 28 5 5 7 7 3 3 5 5 8 8 29 29 9 9 33 33 1 1 3 3 14 14 17 17 14 14 16 16 15 15 20 20 15 15 15 18 18 18 15 15 21 21 15 15 15 19 19 19 16 16 36 36 17 17 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 4 25 26 4 25 26 8 27 28 8 27 28 30 31 32 30 31 32 5 12 5 12 1 15 1 15 8 9 8 9 8 9 2 25 26 2 25 26 2 25 26 7 10 7 10 3 12 3 12 5 10 5 10 5 10 13 29 13 29 13 33 13 33 12 34 12 34 10 34 10 34 16 17 16 17 18 20 18 20 19 21 19 21 22 36 22 36 38 39 40 38 39 40 22 37 22 37 41 42 43 41 42 43 19 44 19 44 18 44 18 -66.8631 173.1051 54.9358 166.5072 46.4754 -71.6939 49.8719 -72.2681 171.0731 177.2279 55.088 -61.5708 -57.9594 63.0744 -176.389 176.011 -62.9552 57.5815 -177.6965 2.9589 3.2398 -176.1049 0.9049 -179.005 179.9831 0.0732 -15.5784 165.3758 105.1141 -73.9317 -136.2198 44.7344 48.1533 167.619 -74.833 -73.3288 46.1368 163.6849 170.5897 -69.9446 47.6034 -0.1812 179.2462 178.8847 -1.6879 1.7078 -178.9416 -177.3494 2.0012 -16.4941 164.0709 107.042 -72.3929 -137.2716 43.2935 0.3387 179.9861 179.7797 -0.5729 178.3857 -1.3816 -0.9372 179.2955 0.7566 -179.9566 -178.8884 0.3984 -0.4514 -179.7442 179.3107 0.0179 -89.2031 87.1208 90.7086 -92.9674 178.0647 -0.588 1.8184 -176.8343 -178.112 0.4852 -1.868 176.7292 -0.6687 179.7281 177.991 -1.6121 -53.728 65.1926 -174.713 127.6458 -113.4336 6.6607 0.769 -179.6755 -177.8342 1.7213 51.5882 -67.1882 172.7036 -129.8425 111.3811 -8.7271 -0.3936 179.951 179.2062 -0.4492 0.3423 -180.0023 -179.2096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 272.2160999999998 AuxInfo=1/0/N:20,21,11,22,13,18,19,10,12,4,6,7,16,17,8,5,9,15,14,3,2,1/E:(1,2)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2;s5s7;s3s5;s8;s2;s9;s10s12;s1s3;s14;s15;s15;s16;s17;s16;s17;s18s19;s4;s4;s6;s6;s7;s7;s10;s11;s11;s11;s12;s13;s3;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.220977 0.000000 2.314196 5.154361 0.000000 5.157881 2.452708 2.904315 0.000000 4.346032 2.893367 2.452876 1.502870 0.000000 6.551339 1.496542 4.335546 1.537420 2.511148 0.000000 6.760841 1.499815 5.005506 2.940010 2.552647 2.474557 0.000000 5.297264 2.531868 3.731612 2.503356 1.402116 2.823662 1.510487 0.000000 2.942505 4.313449 1.431836 2.558747 1.421279 3.812187 3.840444 2.431718 0.000000 5.215074 3.810690 4.233049 3.803137 2.437005 4.206693 2.490062 1.406081 2.801355 0.000000 8.651416 1.493673 6.566653 3.792149 4.318921 2.459078 2.451952 3.804576 5.736903 4.931514 0.000000 2.807926 5.164494 2.469002 3.839639 2.449747 4.922067 4.316295 2.807327 1.403116 2.422750 6.533343 0.000000 4.140898 4.954199 3.739533 4.314956 2.812671 5.070955 3.781948 2.424239 2.420831 1.392953 6.187814 1.395983 0.000000 1.213683 6.560162 1.413660 4.306141 3.797209 5.737432 6.333209 4.972502 2.545358 5.216384 7.977618 3.007075 4.401781 0.000000 2.404536 7.351309 2.411879 4.935860 4.835071 6.344823 7.378532 6.142602 3.799575 6.574817 8.717473 4.474871 5.862238 1.496098 0.000000 3.284768 7.845163 3.262455 5.462055 5.521537 6.921424 7.997312 6.834049 4.602166 7.327411 9.227937 5.316546 6.667236 2.510505 1.407934 0.000000 3.272095 7.968736 3.277094 5.552642 5.567826 6.790865 8.054127 6.877201 4.618765 7.347557 9.230893 5.302752 6.662377 2.509878 1.407938 2.447839 0.000000 4.557084 8.842603 4.504455 6.443368 6.712076 7.815000 9.146705 8.067440 5.893033 8.650918 10.155244 6.677843 8.034921 3.793991 2.424249 1.402975 2.812233 0.000000 4.548036 8.951264 4.514864 6.519486 6.749693 7.700350 9.195775 8.103514 5.905744 8.667655 10.157655 6.666829 8.030768 3.793556 2.424341 2.812605 1.402759 2.427309 0.000000 3.446852 7.635721 3.452245 5.446994 5.384324 6.961967 7.719039 6.568449 4.511735 6.983191 9.069646 5.105977 6.341287 2.898723 2.514573 1.491755 3.812053 2.514544 4.304249 0.000000 3.421295 7.893446 3.479841 5.631297 5.480530 6.692048 7.838605 6.659441 4.545568 7.025604 9.075142 5.075505 6.329844 2.896929 2.514330 3.811970 1.491978 4.304099 2.514714 5.027195 0.000000 5.062398 9.344641 5.006993 6.909201 7.242563 8.163670 9.684415 8.625678 6.438631 9.239948 10.581707 7.248819 8.626250 4.285267 2.789470 2.425299 2.425070 1.396418 1.396607 3.795043 3.795242 0.000000 5.428324 2.697508 3.239878 1.114162 2.135723 2.174282 3.349526 3.024334 3.035076 4.274884 4.041498 4.282481 4.772653 4.553115 5.075446 5.314566 5.873568 6.262422 6.739212 5.070294 6.208484 6.905296 0.000000 4.873358 3.415071 2.573226 1.107858 2.175870 2.167493 3.947977 3.390415 2.745728 4.577460 4.608369 4.124026 4.860616 3.870204 4.243184 4.841897 4.677074 5.699147 5.560783 5.101765 4.774953 6.010895 1.783265 0.000000 7.258115 2.125685 4.965557 2.180033 3.467901 1.110987 3.424323 3.896925 4.683419 5.293351 2.640575 5.893366 6.136457 6.327561 6.713842 7.165104 7.090494 7.899144 7.831866 7.258252 7.105647 8.202754 2.484908 2.500587 0.000000 6.641026 2.190061 4.531069 2.185748 2.819799 1.110771 2.767085 3.042426 3.985502 4.280930 2.801238 4.992351 5.104831 5.878196 6.511989 7.277759 6.769095 8.160061 7.713480 7.489468 6.434977 8.350898 3.099234 2.496823 1.788246 0.000000 7.294774 2.187330 5.639270 3.697576 3.252023 2.985070 1.115300 2.139834 4.437122 2.758605 2.586637 4.761470 4.072908 6.930756 8.010651 8.761755 8.556458 9.907315 9.727524 8.593594 8.156848 10.339364 4.296931 4.572493 3.919259 2.877721 0.000000 7.306366 2.096822 5.683598 3.733552 3.289870 3.374136 1.118144 2.149119 4.471293 2.741637 2.806562 4.779786 4.069343 6.960432 8.051355 8.552903 8.851685 9.736519 9.997587 8.093006 8.727108 10.392232 3.867770 4.811335 4.192644 3.823984 1.792774 0.000000 6.211701 4.148897 5.320021 4.668714 3.420965 4.817159 2.672848 2.166328 3.888314 1.086979 5.028148 3.404874 2.151566 6.282191 7.656133 8.397404 8.419247 9.727155 9.745661 7.999206 8.045290 10.326894 5.103737 5.515654 5.888513 4.853933 2.681592 2.632437 0.000000 9.145652 2.122425 6.950955 4.059975 4.900588 2.706988 3.402565 4.630906 6.306070 5.859242 1.102260 7.250793 7.052135 8.360374 8.937064 9.345545 9.415644 10.155330 10.219083 9.218410 9.363165 10.560296 4.155290 4.747059 2.412734 3.176842 3.655565 3.727448 6.043918 0.000000 8.912442 2.199715 6.876164 4.228736 4.656954 2.782941 2.802866 4.094898 6.025560 5.121099 1.099741 6.759184 6.368079 8.267889 9.025792 9.673941 9.404018 10.594832 10.350785 9.646513 9.081109 10.902516 4.713401 4.915930 3.028828 2.674996 2.497096 3.347639 5.159265 1.785986 0.000000 9.237085 2.126054 7.251507 4.572084 4.901851 3.410601 2.670395 4.152341 6.302248 5.090915 1.102171 6.950557 6.427768 8.647384 9.474659 9.934837 10.084613 10.916902 11.051986 9.640251 9.953812 11.432740 4.685764 5.494913 3.647856 3.807098 2.779217 2.582060 4.985495 1.769042 1.785803 0.000000 2.077542 6.234724 2.712552 4.729334 3.445434 5.906458 5.411305 3.902626 2.173699 3.412100 7.614890 1.095327 2.161084 2.691296 4.178533 5.041762 5.000074 6.400783 6.368187 4.872014 4.782067 6.957564 5.122615 4.846931 6.833077 5.946270 5.831016 5.849343 4.303859 8.308397 7.827407 8.044268 0.000000 4.551632 5.922000 4.617391 5.404876 3.902657 6.123285 4.645448 3.413059 3.405862 2.155725 7.082473 2.151641 1.089987 5.053931 6.547317 7.355421 7.336285 8.738206 8.722099 6.985407 6.943010 9.335977 5.838498 5.932961 7.200466 6.110548 4.814791 4.800036 2.479191 7.997547 7.220114 7.230395 2.475688 0.000000 3.197071 4.874014 1.026313 2.447654 2.577848 3.867831 5.026438 3.973333 2.092649 4.759613 6.227521 3.360051 4.512100 2.094350 2.490664 3.183018 3.202325 4.236120 4.250389 3.522068 3.557218 4.672611 2.733720 1.837125 4.308455 4.132199 5.699304 5.763691 5.829626 6.464605 6.564653 6.999646 3.723733 5.470136 0.000000 5.379392 9.397764 5.320137 7.073427 7.407170 8.442169 9.765891 8.739055 6.652589 9.343890 10.701984 7.437157 8.759934 4.670389 3.412792 2.162498 3.899736 1.087560 3.409924 2.726985 5.391560 2.156002 6.740596 6.398500 8.455706 8.889274 10.594718 10.277379 10.403079 10.639814 11.221853 11.420886 7.174145 9.457504 5.024190 0.000000 5.365803 9.578560 5.335841 7.196160 7.467656 8.253472 9.847404 8.798164 6.672646 9.371471 10.706226 7.419701 8.753277 4.669790 3.412895 3.900019 2.162471 3.409772 1.087473 5.391621 2.727530 2.156038 7.511781 6.179069 8.344213 8.152045 10.295320 10.712643 10.433867 10.747668 10.810766 11.649106 7.122588 9.431195 5.045615 4.302860 0.000000 3.577749 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6.290611 4.990202 4.792724 2.509093 8.006694 7.423454 7.200513 2.516173 0.000000 3.214562 4.809285 1.022655 2.404311 2.564317 3.912136 5.010407 3.972519 2.090633 4.764896 6.184156 3.374725 4.527625 2.042063 2.454049 3.166409 3.197209 4.243619 4.265896 3.537815 3.594880 4.699605 2.409023 2.029199 4.334070 4.325206 5.607002 5.819158 5.841784 6.362869 6.667593 6.889002 3.723190 5.494463 0.000000 5.418099 9.300478 5.372421 7.086729 7.441733 8.453681 9.767551 8.771378 6.696438 9.380207 10.527619 7.486843 8.810328 4.710800 3.436164 2.173317 3.939517 1.096230 3.439220 2.745298 5.458466 2.178112 6.489500 6.671029 8.423483 9.043049 10.524363 10.394008 10.440257 10.363228 11.199522 11.162770 7.213807 9.515758 5.037904 0.000000 5.403893 9.486278 5.393331 7.041995 7.456052 8.219664 9.815141 8.824768 6.731138 9.464298 10.663115 7.557103 8.899081 4.711589 3.436199 3.939759 2.173549 3.439228 1.096258 5.459040 2.746259 2.178085 7.066434 6.101157 8.271534 8.270956 10.150690 10.750585 10.542549 10.622214 10.928548 11.558545 7.292195 9.623695 5.071240 4.344705 0.000000 3.529696 6.569417 2.962616 4.672078 4.567026 6.122789 6.770253 5.685386 3.821315 6.139403 7.917874 4.484126 5.625980 2.849229 2.862232 2.190839 4.236561 3.334351 4.904926 1.105966 5.322422 4.549926 4.040903 4.742872 6.410052 6.851674 7.652497 7.213693 7.133813 7.995341 8.685831 8.352104 4.420974 6.336853 2.959727 3.582190 5.984910 0.000000 3.103663 8.092996 3.772409 6.118929 5.762420 7.630872 8.091829 6.827616 4.679617 6.996673 9.497088 4.937615 6.160413 2.977969 2.915238 2.173196 4.236579 3.237454 4.847802 1.106033 5.336598 4.454262 5.656166 6.068472 8.012909 8.239245 8.904411 8.518427 7.981166 9.660102 10.209517 9.912157 4.470097 6.642654 4.082072 3.451469 5.919579 1.773630 0.000000 4.581588 8.211507 4.522411 6.278436 6.321348 7.697384 8.517229 7.468615 5.544406 7.910748 9.499580 6.139992 7.323759 4.039674 3.476296 2.176044 4.660508 2.646268 4.870362 1.102995 6.019127 4.055731 5.569298 6.219553 7.839256 8.437153 9.406997 8.948723 8.897168 9.459181 10.295385 9.944257 5.901763 7.953894 4.426277 2.378598 5.945966 1.787185 1.787867 0.000000 3.463868 6.884559 2.986285 4.589093 4.581713 5.727226 6.845016 5.769447 3.870332 6.270873 8.138916 4.592088 5.762427 2.820181 2.847267 4.226100 2.190116 4.903992 3.345350 5.306242 1.105932 4.557816 5.084826 3.699202 6.176320 5.545560 7.004138 7.812927 7.291408 8.406646 8.260077 8.983427 4.535997 6.497757 3.019827 5.983959 3.601128 5.274014 5.571476 6.260413 0.000000 3.097421 8.387333 3.840583 6.087531 5.820881 7.343125 8.198626 6.948520 4.776024 7.171619 9.714223 5.102802 6.351251 3.005573 2.926896 4.243538 2.172237 4.844683 3.224092 5.350674 1.106066 4.443004 6.477673 5.312777 7.845952 7.208997 8.392568 9.081326 8.181852 10.030567 9.876766 10.487881 4.656135 6.865547 4.160697 5.916036 3.431040 5.614006 5.334916 6.300116 1.772911 0.000000 4.558051 8.514362 4.548591 6.174768 6.328313 7.261054 8.580414 7.547699 5.596037 8.051596 9.707791 6.264991 7.480220 4.037271 3.474424 4.660266 2.176330 4.871800 2.649788 6.019006 1.103049 4.058847 6.559303 5.192752 7.552361 7.054357 8.713909 9.567282 9.069601 9.873225 9.799074 10.606274 6.047788 8.148192 4.468480 5.947638 2.384594 6.267610 6.294346 6.834240 1.788354 1.788202 0.000000 6.186611 10.130261 6.142394 7.749111 8.271975 8.999462 10.636041 9.681527 7.568020 10.378113 11.294750 8.449253 9.827101 5.433850 3.915576 3.449420 3.449347 2.177224 2.177167 4.725826 4.726002 1.095855 7.405608 7.009044 8.898127 9.340318 11.193815 11.446597 11.472162 11.102216 11.771435 12.102910 8.172190 10.571923 5.709141 2.508083 2.507964 5.463050 5.343467 4.736659 5.475205 5.327937 4.740799 0.000000 0.5020415 0.1445213 0.1297928 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= 257 258 258 258 258 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 15576 NPrTT= 79134 LenC2= 13444 LenP2D= 42099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.68D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 258 258 258 258 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.298321420359 -920.321075142072 -0.022753721713 -920.564987863435 -0.243912721363 -919.771387720660 0.793600142775 -920.648087626654 -0.876699905994 -920.714855102546 -0.066767475892 -920.719078087172 -0.004222984626 -920.719269738749 -0.000191651578 -920.719337412554 -0.000067673805 -920.719340996232 -0.000003583678 -920.719310627439 0.000030368793 -920.719317747085 -0.000007119646 -920.719316377912 0.000001369173 -920.719317927866 -0.000001549954 -920.719317981141 -0.000000053275 -920.719317981851 -0.000000000710 -920.719317982022 -0.000000000171 -920.719317982015 0.000000000007 -920.719317982 18 9.167954385685e+02 -5.593739894116e+03 2.030019989519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.49606991e-01 -1.42320804e+00 -1.97267419e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012449422 0.068200298 0.027564021 -0.004135831 -0.008162357 0.016882561 -0.003864393 0.002283666 0.000318102 0.004216984 -0.007336379 -0.006367243 0.002512398 0.000487984 0.000583948 -0.000231601 0.001635173 -0.013067375 -0.005526221 -0.002756097 -0.016152665 -0.005939971 0.000105886 0.000007720 0.010664634 -0.005814473 -0.001845211 -0.003906064 0.000869930 0.000381805 0.006298649 0.006028254 -0.017248799 0.011247055 0.012671957 0.006362063 -0.002662086 0.007785420 0.003280057 -0.021493132 -0.065562472 -0.026562772 0.003982202 -0.002387803 -0.000891785 0.001019773 0.000043711 -0.004622479 0.000907827 -0.003070636 0.003724560 0.001822537 0.000394245 -0.003383415 0.001881051 -0.002030336 0.002580040 -0.004672472 0.012121762 -0.009168892 -0.004604444 0.003118924 0.014712997 0.011068373 -0.008462614 -0.003083119 -0.001340760 -0.003651166 0.002569447 -0.000842708 -0.002326301 0.001289041 -0.001551179 0.003074957 0.000575377 -0.001423870 0.000687710 0.004916373 -0.001096275 -0.003046586 0.001670691 0.001198163 -0.001867615 0.005859032 -0.006630178 0.001438348 0.000376545 0.000598840 -0.002068048 -0.000267613 -0.000395855 -0.000878570 0.010808032 -0.001860826 0.001793234 0.000277165 -0.002756076 -0.003669156 -0.001786138 -0.000064840 0.003446364 0.001457824 0.004061738 0.004518895 0.001031287 0.001554701 0.000859337 -0.005226012 0.001488854 -0.002954644 0.004512767 -0.004467115 -0.000208555 -0.000649768 -0.001055635 0.001537137 0.000632274 0.003214425 -0.002195382 -0.002290713 -0.004737255 -0.000615915 0.000259587 -0.001105836 0.001419538 0.000505893 0.003138775 -0.003253874 0.000292182 0.003038223 -0.002203750 -0.000817390 0.068200298 0.010421853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.597164516146 -920.321286103740 0.275878412406 -920.702530197699 -0.381244093960 -920.703662586023 -0.001132388324 -920.731380944187 -0.027718358164 -920.731821060059 -0.000440115872 -920.732056971015 -0.000235910956 -920.732069538996 -0.000012567981 -920.732167057655 -0.000097518659 -920.732171762042 -0.000004704387 -920.732169528539 0.000002233503 -920.732172525356 -0.000002996818 -920.732172710561 -0.000000185204 -920.732172719971 -0.000000009411 -920.732172720297 -0.000000000326 -920.732172720300 -0.000000000004 -920.732172720 16 9.160014325468e+02 -5.567640891920e+03 2.017409839992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.740446 -14.042717 -13.994730 -10.006548 -9.949420 -9.927729 -9.926293 -9.921764 -9.921700 -9.915634 -9.915555 -9.913998 -9.912693 -9.911771 -9.907839 -9.903692 -9.903600 -9.899881 -9.897010 -9.892747 -9.891476 -9.891071 -0.951522 -0.864488 -0.850492 -0.786720 -0.771694 -0.716030 -0.711885 -0.703465 -0.688867 -0.664837 -0.634232 -0.629161 -0.614930 -0.588471 -0.585312 -0.561829 -0.541248 -0.520277 -0.516851 -0.489223 -0.487934 -0.459156 -0.436059 -0.432253 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 1.13252 0.85915 0.97385 0.86778 1.31681 1.03766 1.01993 0.43501 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0.50873 0.26437 0.50567 0.23255 0.51174 0.26329 0.51605 0.25697 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.235816 -0.078981 -0.466443 -0.518967 0.064380 -0.409613 -0.489697 0.340167 0.326749 -0.420510 -0.623471 -0.382222 -0.242046 0.060719 -0.011752 0.326293 0.326234 -0.431522 -0.430631 -0.821331 -0.820387 -0.220747 0.240493 0.196821 0.220640 0.191303 0.190473 0.236535 0.232374 0.229724 0.187609 0.226333 0.308296 0.226976 0.343342 0.236061 0.235836 0.229972 0.260222 0.225957 0.226894 0.261780 0.224973 0.226980 0.00000 -7.29405196e-01 -1.53888911e+00 -3.29279938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8540 -3.9115 -0.8369 4.4088 -117.5095 -129.6235 -129.5660 -5.8965 -4.9367 -3.2037 8.0569 -4.0572 -3.9997 -5.8965 -4.9367 -3.2037 -40.5579 11.4962 -15.9440 -19.6158 -38.9062 -18.5998 39.8467 -0.7071 -3.1398 -20.8116 -8213.6655 -1871.9305 -1130.1355 -150.3642 -103.2585 -2.5457 -125.5861 -68.7469 -178.8990 -1668.5216 -1593.4126 -503.9885 -55.2651 -23.0299 3.2883 0 -920.7321727 9.076E-9 1.512E-5 5.9900823,-3.016432,-2.9736502,-4.3838683,-3.6702799,-2.3819062 C01 [X(C19H22N2O1)] -0.7294052 -1.5388891 -0.3292799 @ 0.000022701 0.000011477 0.000041807 0.000011464 0.000026953 -0.000039187 0.000046231 0.000005792 -0.000030969 0.000001072 0.000002110 -0.000003126 0.000006406 0.000007363 0.000010298 0.000014603 -0.000018517 0.000021198 -0.000008100 0.000013315 0.000019119 0.000002214 -0.000012396 -0.000007144 -0.000007200 -0.000010225 -0.000008344 0.000002864 0.000002206 -0.000001545 -0.000026254 -0.000019538 -0.000006216 -0.000020206 0.000016328 0.000009888 -0.000002060 -0.000008993 0.000003895 -0.000020848 -0.000006444 0.000004296 0.000025641 -0.000044858 -0.000056311 -0.000020120 0.000012397 0.000067146 -0.000013181 0.000012363 -0.000008696 0.000019472 -0.000016028 0.000003260 0.000001220 0.000004061 0.000001220 -0.000023904 -0.000004263 0.000029456 -0.000006940 0.000018791 -0.000007237 0.000012259 0.000011620 -0.000008743 -0.000002718 0.000004925 -0.000001962 0.000000928 0.000001508 -0.000005370 -0.000000087 -0.000000001 -0.000005687 -0.000000871 0.000000398 -0.000011526 0.000002430 -0.000004476 -0.000003964 0.000000409 -0.000005020 -0.000001764 0.000000617 -0.000003338 -0.000000044 0.000004438 0.000005943 -0.000003173 0.000003633 0.000000864 -0.000012113 0.000003782 0.000003491 -0.000003048 0.000003140 -0.000007089 0.000004819 0.000000090 -0.000003842 0.000004027 0.000003342 -0.000010323 -0.000017299 -0.000002343 0.000002033 0.000002630 -0.000001339 -0.000001346 -0.000001403 -0.000022372 -0.000011630 0.000019314 0.000009313 0.000010403 0.000009220 -0.000003675 0.000006950 0.000009618 -0.000013031 0.000002424 -0.000013935 0.000010363 0.000001421 0.000004089 -0.000011267 0.000002470 -0.000005377 -0.000002114 0.000000724 -0.000001113 272.2160999999998 AuxInfo=1/0/N:20,21,11,22,13,18,19,10,12,4,6,7,16,17,8,5,9,15,14,3,2,1/E:(1,2)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2;s5s7;s3s5;s8;s2;s9;s10s12;s1s3;s14;s15;s15;s16;s17;s16;s17;s18s19;s4;s4;s6;s6;s7;s7;s10;s11;s11;s11;s12;s13;s3;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000216597 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:20,21,11,22,13,18,19,10,12,4,6,7,16,17,8,5,9,15,14,3,2,1/E:(1,2)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2;s5s7;s3s5;s8;s2;s9;s10s12;s1s3;s14;s15;s15;s16;s17;s16;s17;s18s19;s4;s4;s6;s6;s7;s7;s10;s11;s11;s11;s12;s13;s3;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3217.inp" -scrdir="/scratch/" chk=000216597-Freq.chk nprocshared=4 mem=3GB #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 000216597 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000057 0.077410 0.026020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.330103e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1713.4974567525 264 616 264 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:20,21,11,22,13,18,19,10,12,4,6,7,16,17,8,5,9,15,14,3,2,1/E:(1,2)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2;s5s7;s3s5;s8;s2;s9;s10s12;s1s3;s14;s15;s15;s16;s17;s16;s17;s18s19;s4;s4;s6;s6;s7;s7;s10;s11;s11;s11;s12;s13;s3;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.256394 0.000000 2.358455 5.098321 0.000000 5.198463 2.471691 2.877500 0.000000 4.430824 2.860531 2.444837 1.525602 0.000000 6.662346 1.477144 4.381624 1.540860 2.545894 0.000000 6.878188 1.477010 5.005119 2.969282 2.561086 2.431191 0.000000 5.416909 2.502290 3.738840 2.549197 1.415759 2.848802 1.524025 0.000000 3.024779 4.281825 1.427692 2.574957 1.432396 3.877350 3.864232 2.452652 0.000000 5.353485 3.791869 4.245425 3.852148 2.454183 4.253961 2.530958 1.416583 2.818676 0.000000 8.722057 1.473921 6.540230 3.797976 4.317387 2.463898 2.444953 3.813790 5.745215 4.964670 0.000000 2.926689 5.149212 2.484985 3.879130 2.478616 5.007719 4.366899 2.843367 1.417810 2.448945 6.570024 0.000000 4.283398 4.940010 3.759609 4.364540 2.838983 5.144830 3.833979 2.451264 2.438763 1.408578 6.230390 1.410414 0.000000 1.267788 6.492519 1.396725 4.249317 3.792117 5.755313 6.344027 4.998112 2.555647 5.267851 7.936457 3.066127 4.472859 0.000000 2.446915 7.258677 2.431717 4.853122 4.829031 6.337253 7.369771 6.164461 3.827363 6.631012 8.635414 4.553070 5.947950 1.518865 0.000000 3.323757 7.750939 3.295188 5.446963 5.540247 6.930407 7.999174 6.861076 4.632867 7.365725 9.095571 5.364309 6.720678 2.540379 1.425315 0.000000 3.309910 7.879382 3.314874 5.414374 5.551696 6.768259 8.032973 6.900529 4.661745 7.427212 9.186178 5.420324 6.787246 2.540950 1.425035 2.485079 0.000000 4.596342 8.745676 4.554638 6.420014 6.735784 7.817706 9.143619 8.099006 5.937853 8.699518 10.011574 6.744560 8.104923 3.832649 2.442554 1.416635 2.843324 0.000000 4.586875 8.857301 4.568502 6.392236 6.744674 7.675932 9.172250 8.131572 5.959873 8.750615 10.091974 6.788498 8.159296 3.833159 2.442546 2.843534 1.416702 2.445853 0.000000 3.500814 7.584054 3.506044 5.546437 5.455687 7.030763 7.771927 6.627508 4.559083 7.018929 8.939771 5.125473 6.365983 2.950001 2.563750 1.519985 3.878666 2.549884 4.362970 0.000000 3.471751 7.853182 3.543830 5.481223 5.479956 6.698407 7.844072 6.711656 4.619096 7.151030 9.129967 5.244700 6.509241 2.949839 2.562633 3.878002 1.519734 4.362445 2.550187 5.123177 0.000000 5.112484 9.252624 5.074071 6.839767 7.262210 8.156234 9.675802 8.664646 6.501539 9.316666 10.474498 7.357145 8.738726 4.338012 2.819735 2.459035 2.458944 1.411813 1.411795 3.851203 3.851184 0.000000 5.334206 2.817206 3.027188 1.109565 2.169283 2.164859 3.544514 3.174501 2.975572 4.417670 4.069901 4.287750 4.859845 4.310974 4.740656 5.043805 5.470026 5.960857 6.319377 4.976786 5.832548 6.537001 0.000000 4.959974 3.410196 2.677557 1.110957 2.184515 2.157363 3.884138 3.367753 2.801837 4.558870 4.607700 4.167205 4.870818 3.912058 4.305507 5.049065 4.619197 5.905603 5.547850 5.450720 4.599215 6.124611 1.790635 0.000000 7.336265 2.109713 4.991203 2.177293 3.485440 1.105207 3.379559 3.907495 4.726259 5.321713 2.607431 5.954641 6.187753 6.314325 6.667927 7.132743 7.031178 7.858029 7.766633 7.288278 7.083400 8.150387 2.407317 2.552937 0.000000 6.882478 2.158823 4.715590 2.189081 2.924476 1.122096 2.676921 3.102937 4.168951 4.387600 2.853265 5.200982 5.276013 6.038246 6.656537 7.433844 6.901184 8.310563 7.844735 7.689967 6.588617 8.496303 3.082920 2.412271 1.794191 0.000000 7.375294 2.153955 5.578630 3.571575 3.192889 2.812021 1.125279 2.162685 4.427657 2.906015 2.689771 4.838338 4.208163 6.887029 7.929299 8.699187 8.441931 9.826550 9.602690 8.605373 8.060489 10.236584 4.345892 4.282241 3.751773 2.595479 0.000000 7.486766 2.107392 5.747534 3.881971 3.359569 3.376666 1.106673 2.157946 4.536555 2.710368 2.693607 4.829808 4.075579 7.043737 8.127331 8.656790 8.902897 9.839485 10.052843 8.257311 8.780739 10.478459 4.258863 4.876879 4.200684 3.726465 1.788268 0.000000 6.368037 4.136882 5.341930 4.724645 3.443844 4.856481 2.715960 2.176774 3.915403 1.096798 5.066463 3.441783 2.176991 6.348391 7.724718 8.441969 8.514588 9.780688 9.842239 8.035212 8.191436 10.412127 5.284296 5.488720 5.910825 4.930411 2.901831 2.542489 0.000000 9.142557 2.119687 6.866678 4.035971 4.864521 2.707296 3.398750 4.618048 6.265486 5.862976 1.104334 7.236513 7.052728 8.245938 8.770923 9.120682 9.290386 9.913677 10.066809 8.997120 9.349643 10.357405 4.104765 4.756386 2.378423 3.237422 3.724221 3.675233 6.061062 0.000000 9.147006 2.176482 7.000106 4.273527 4.754551 2.808595 2.783891 4.185446 6.175117 5.263636 1.120330 6.954019 6.554445 8.388204 9.106732 9.700907 9.523274 10.607490 10.447166 9.670492 9.300606 10.953378 4.763276 4.918868 2.995910 2.746820 2.550921 3.153546 5.287007 1.801370 0.000000 9.238951 2.118251 7.154920 4.572929 4.854876 3.411413 2.677983 4.117617 6.241590 5.062885 1.104987 6.905945 6.392859 8.538176 9.326510 9.723989 9.985685 10.697377 10.931429 9.415885 9.965630 11.260905 4.745784 5.491400 3.625687 3.846002 2.995367 2.451364 4.970200 1.787003 1.798441 0.000000 2.193446 6.206644 2.715399 4.745289 3.460369 5.982193 5.457870 3.934234 2.171755 3.445132 7.641081 1.091008 2.188118 2.757708 4.269135 5.083204 5.146509 6.465565 6.514843 4.858053 4.992210 7.078157 5.072742 4.883229 6.882310 6.160800 5.908773 5.899723 4.353285 8.274945 8.028048 7.984386 0.000000 4.708826 5.913389 4.647508 5.459937 3.934395 6.203593 4.705628 3.443859 3.429891 2.175339 7.134763 2.167880 1.095416 5.147636 6.659964 7.422025 7.501095 8.824256 8.889875 7.001422 7.172044 9.476923 5.935723 5.945117 7.258020 6.290611 4.990203 4.792724 2.509094 8.006694 7.423455 7.200513 2.516173 0.000000 3.214562 4.809285 1.022656 2.404311 2.564317 3.912136 5.010407 3.972519 2.090634 4.764897 6.184156 3.374725 4.527626 2.042063 2.454048 3.166409 3.197208 4.243619 4.265896 3.537815 3.594880 4.699605 2.409023 2.029199 4.334070 4.325206 5.607002 5.819158 5.841785 6.362869 6.667593 6.889002 3.723191 5.494464 0.000000 5.418100 9.300478 5.372422 7.086730 7.441734 8.453681 9.767552 8.771379 6.696439 9.380208 10.527619 7.486843 8.810329 4.710801 3.436165 2.173318 3.939518 1.096230 3.439220 2.745298 5.458467 2.178112 6.489501 6.671029 8.423483 9.043050 10.524364 10.394008 10.440258 10.363228 11.199522 11.162771 7.213808 9.515759 5.037904 0.000000 5.403892 9.486278 5.393331 7.041995 7.456052 8.219664 9.815142 8.824767 6.731138 9.464298 10.663115 7.557103 8.899081 4.711590 3.436199 3.939759 2.173549 3.439228 1.096258 5.459039 2.746258 2.178085 7.066434 6.101158 8.271534 8.270956 10.150691 10.750584 10.542549 10.622214 10.928548 11.558545 7.292195 9.623694 5.071240 4.344705 0.000000 3.529696 6.569417 2.962616 4.672078 4.567025 6.122788 6.770253 5.685385 3.821315 6.139403 7.917874 4.484126 5.625980 2.849229 2.862232 2.190839 4.236561 3.334351 4.904926 1.105967 5.322422 4.549926 4.040903 4.742871 6.410052 6.851673 7.652497 7.213692 7.133813 7.995340 8.685831 8.352103 4.420974 6.336853 2.959727 3.582190 5.984910 0.000000 3.103663 8.092996 3.772409 6.118929 5.762419 7.630872 8.091828 6.827616 4.679617 6.996672 9.497088 4.937615 6.160413 2.977969 2.915238 2.173196 4.236578 3.237454 4.847802 1.106033 5.336599 4.454262 5.656165 6.068471 8.012909 8.239244 8.904411 8.518426 7.981166 9.660101 10.209517 9.912157 4.470097 6.642653 4.082072 3.451470 5.919578 1.773630 0.000000 4.581587 8.211507 4.522411 6.278436 6.321348 7.697384 8.517229 7.468614 5.544406 7.910748 9.499580 6.139991 7.323759 4.039674 3.476295 2.176044 4.660508 2.646268 4.870361 1.102995 6.019127 4.055731 5.569299 6.219553 7.839256 8.437153 9.406997 8.948722 8.897168 9.459181 10.295385 9.944257 5.901763 7.953893 4.426278 2.378599 5.945966 1.787186 1.787867 0.000000 3.463868 6.884559 2.986285 4.589093 4.581712 5.727226 6.845016 5.769447 3.870332 6.270873 8.138916 4.592088 5.762428 2.820181 2.847267 4.226099 2.190116 4.903992 3.345350 5.306242 1.105932 4.557816 5.084826 3.699203 6.176320 5.545560 7.004139 7.812927 7.291408 8.406646 8.260077 8.983427 4.535997 6.497757 3.019826 5.983960 3.601128 5.274014 5.571475 6.260413 0.000000 3.097422 8.387333 3.840583 6.087531 5.820881 7.343126 8.198627 6.948520 4.776024 7.171619 9.714224 5.102802 6.351252 3.005574 2.926896 4.243538 2.172237 4.844683 3.224092 5.350674 1.106066 4.443004 6.477673 5.312778 7.845952 7.208997 8.392569 9.081326 8.181853 10.030567 9.876766 10.487881 4.656136 6.865548 4.160697 5.916037 3.431040 5.614007 5.334917 6.300116 1.772911 0.000000 4.558051 8.514362 4.548591 6.174767 6.328312 7.261054 8.580415 7.547698 5.596037 8.051596 9.707791 6.264990 7.480221 4.037272 3.474424 4.660266 2.176330 4.871800 2.649789 6.019005 1.103049 4.058848 6.559303 5.192752 7.552361 7.054357 8.713909 9.567281 9.069601 9.873225 9.799074 10.606274 6.047788 8.148192 4.468480 5.947638 2.384594 6.267610 6.294346 6.834240 1.788354 1.788202 0.000000 6.186610 10.130261 6.142393 7.749111 8.271974 8.999462 10.636040 9.681526 7.568020 10.378113 11.294750 8.449252 9.827101 5.433850 3.915576 3.449419 3.449348 2.177224 2.177166 4.725825 4.726001 1.095855 7.405608 7.009044 8.898127 9.340318 11.193815 11.446597 11.472162 11.102216 11.771435 12.102910 8.172190 10.571922 5.709140 2.508083 2.507963 5.463049 5.343467 4.736658 5.475204 5.327936 4.740799 0.000000 C19H22N2O 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 0 272.2160999999998 AuxInfo=1/0/N:20,21,11,22,13,18,19,10,12,4,6,7,16,17,8,5,9,15,14,3,2,1/E:(1,2)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNCC3CCC3C3C3CC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2;s5s7;s3s5;s8;s2;s9;s10s12;s1s3;s14;s15;s15;s16;s17;s16;s17;s18s19;s4;s4;s6;s6;s7;s7;s10;s11;s11;s11;s12;s13;s3;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5020415 0.1445213 0.1297928 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= 15576 NPrTT= 79134 LenC2= 13444 LenP2D= 42099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.68D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 258 258 258 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.321382621438 -920.275404406390 0.045978215048 -920.552959500177 -0.277555093788 -920.566455115853 -0.013495615675 -920.687671982696 -0.121216866843 -920.730785067346 -0.043113084650 -920.731791791649 -0.001006724303 -920.732172042433 -0.000380250784 -920.732186718871 -0.000014676439 -920.732117342857 0.000069376014 -920.732122503023 -0.000005160166 -920.732119992350 0.000002510673 -920.732123786705 -0.000003794355 -920.732123934233 -0.000000147528 -920.732123942784 -0.000000008551 -920.732123942992 -0.000000000208 -920.732123943049 -0.000000000057 -920.732123943 17 9.160017134096e+02 -5.567641244476e+03 2.017409950371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.95D+02 1.36D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.33D+02 2.80D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.77D-01 4.38D-02. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.04D-04 8.86D-04. 80 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.33D-08 9.72D-06. 7 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.50D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.09D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 618 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.487 25.271 212.692 0.765 1.318 172.051 472.616 50.022 407.640 2.615 0.893 312.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6255.800S 2017-11-22T06:22:33.000+01:00 -18.74046 -14.04273 -13.99473 -10.00655 -9.94941 -9.92773 -9.92630 -9.92176 -9.92169 -9.91563 -9.91555 -9.91399 -9.91269 -9.91177 -9.90783 -9.90368 -9.90360 -9.89987 -9.89700 -9.89274 -9.89148 -9.89107 -0.95153 -0.86449 -0.85049 -0.78671 -0.77169 -0.71603 -0.71188 -0.70346 -0.68887 -0.66484 -0.63423 -0.62916 -0.61493 -0.58847 -0.58531 -0.56183 -0.54125 -0.52027 -0.51685 -0.48922 -0.48793 -0.45915 -0.43606 -0.43225 -0.43137 -0.42119 -0.41364 -0.41056 -0.38748 -0.38389 -0.38042 -0.37514 -0.37134 -0.36895 -0.36505 -0.36152 -0.35947 -0.35791 -0.35252 -0.34290 -0.33929 -0.33031 -0.32903 -0.32341 -0.30927 -0.30611 -0.30513 -0.29871 -0.29648 -0.28627 -0.26471 -0.22806 -0.21616 -0.21248 -0.20004 -0.19385 -0.16753 -0.05285 -0.04409 -0.03408 -0.02939 -0.00188 0.04888 0.06794 0.08618 0.09144 0.09549 0.09697 0.10052 0.10142 0.10411 0.11196 0.12109 0.13377 0.13444 0.14028 0.14396 0.14777 0.15084 0.15241 0.15338 0.15665 0.15922 0.16370 0.16723 0.16964 0.17255 0.17294 0.17899 0.18009 0.19219 0.19897 0.21007 0.21430 0.22196 0.22924 0.23400 0.23864 0.24219 0.24344 0.24634 0.25066 0.25750 0.26029 0.27188 0.28277 0.29061 0.29236 0.29476 0.30417 0.31166 0.31501 0.31720 0.32003 0.32897 0.33158 0.33696 0.35066 0.35192 0.35452 0.36193 0.36740 0.37072 0.37196 0.37470 0.38140 0.38370 0.39220 0.39786 0.39928 0.40251 0.40891 0.41485 0.41649 0.42152 0.42441 0.42921 0.43683 0.44213 0.44794 0.45278 0.45780 0.46441 0.47129 0.48710 0.50087 0.50606 0.51245 0.53235 0.54403 0.54625 0.56617 0.57071 0.58129 0.59161 0.59999 0.62311 0.62441 0.63263 0.63725 0.66142 0.67040 0.68354 0.68474 0.71682 0.72285 0.74245 0.74572 0.75792 0.77975 0.79343 0.79732 0.81621 0.83115 0.85875 0.88102 0.89765 0.91734 0.92040 0.93060 0.93345 0.95475 0.95789 0.96854 0.98686 0.98870 1.01367 1.02065 1.02998 1.03612 1.05528 1.06734 1.08916 1.09150 1.09981 1.11181 1.12315 1.12876 1.13572 1.14501 1.15090 1.17201 1.18356 1.19437 1.20710 1.21851 1.23743 1.24357 1.25074 1.25688 1.30865 1.33838 1.36782 1.37328 1.44186 1.45472 1.48328 1.52552 1.56476 1.76558 22.30483 22.34327 22.52561 22.53862 22.57257 22.58677 22.58886 22.59928 22.61437 22.62698 22.63797 22.65652 22.67274 22.68373 22.69751 22.69997 22.74051 22.80785 22.81238 31.51895 31.53366 41.57691 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.235749 -0.078970 -0.466368 -0.519052 0.064348 -0.409569 -0.489797 0.340266 0.326896 -0.420513 -0.623369 -0.382187 -0.242162 0.060398 -0.011497 0.326220 0.326204 -0.431482 -0.430593 -0.821342 -0.820346 -0.220831 0.240491 0.196824 0.220619 0.191304 0.190471 0.236534 0.232366 0.229715 0.187585 0.226300 0.308266 0.227001 0.343345 0.236033 0.235824 0.229981 0.260224 0.225965 0.226885 0.261778 0.224973 0.227012 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 N N C C C C C C C C C C C C C C C C C C C -0.235749 -0.078970 -0.123023 -0.081737 0.064348 0.002354 -0.062792 0.340266 0.326896 -0.188147 0.020231 -0.073921 -0.015161 0.060398 -0.011497 0.326220 0.326204 -0.195449 -0.194769 -0.105171 -0.106711 0.006181 0.00000 7.36925407e-01 -1.55468918e+00 -2.19512172e-01 2.91486787e+02 2.52709026e+01 2.12691523e+02 7.64677921e-01 1.31849612e+00 1.72051453e+02 -12.2444 -7.4044 -4.7707 -0.0003 0.0002 0.0004 6.1191 26.2928 44.0968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.5075 26.1668 44.0945 48.1276 71.4603 86.0483 94.1379 101.0655 114.3096 159.0373 168.5697 206.0275 209.9173 222.1050 228.5767 242.5525 255.9273 301.1628 306.8934 320.5341 331.5502 385.2742 408.9145 421.7186 436.8813 474.8736 488.9244 511.4394 517.4872 523.0199 561.0694 581.0709 589.4423 621.4252 668.0485 678.6870 715.9030 721.9190 751.9594 760.3955 781.1247 795.5184 799.3009 810.7812 867.7968 900.1613 906.6148 913.9283 916.2790 966.8181 980.8905 986.9868 988.5544 994.5354 998.4313 1041.2634 1044.0599 1045.8531 1046.4140 1068.3559 1081.2159 1081.9135 1113.8144 1117.2064 1140.8970 1177.3692 1177.9704 1188.1033 1194.1806 1216.0861 1232.9426 1241.7298 1255.1095 1265.8874 1267.0156 1288.3277 1295.0817 1330.5909 1346.5142 1361.4307 1374.8763 1381.5458 1400.7138 1401.4026 1428.2607 1433.4483 1435.8406 1448.8604 1449.2877 1456.7382 1462.4270 1464.4570 1466.5471 1468.6401 1479.2465 1481.6559 1481.9456 1483.5265 1511.4750 1589.3314 1598.8996 1604.7421 1605.7553 1614.3039 2795.7427 2834.3431 2857.0215 2947.0510 2979.9682 2980.7387 2998.5814 3008.7342 3020.6326 3036.7718 3057.8439 3058.3843 3079.3805 3088.8439 3089.3648 3118.8332 3120.4547 3130.9351 3149.1624 3155.1274 3194.0186 3527.8449 4.0159 4.7510 4.5869 4.0655 1.0882 3.0249 1.5089 2.3157 2.0108 3.9315 3.9752 2.4654 3.7970 2.8911 1.2935 2.8472 4.8339 2.5432 3.2228 3.2204 2.3060 4.8506 3.7576 2.8490 4.6793 3.5121 3.7779 3.9912 4.4586 3.8742 3.4654 4.4167 3.9458 3.7505 1.2513 3.9946 7.0472 2.8876 5.0938 4.6659 1.2413 1.4618 2.5947 4.4978 6.4638 1.3133 2.4543 1.3933 2.5434 2.6986 1.3429 1.5822 1.4470 1.7511 2.5747 1.8067 1.7178 1.7094 1.5415 2.5044 2.1123 1.9582 1.4693 1.8883 2.2326 1.2706 1.1645 1.2573 2.0356 1.6410 2.1250 2.3935 1.6257 1.9344 2.6231 2.5924 1.5532 1.6642 1.5159 7.9941 2.4683 1.9911 1.2367 1.2226 1.7704 1.7751 2.0244 1.1292 2.0387 1.3301 1.5164 1.1711 1.0602 1.0522 1.1435 1.0624 1.1847 1.2351 2.3115 7.5514 6.9566 5.9314 7.9246 4.1468 1.0711 1.0695 1.0583 1.0588 1.0372 1.0372 1.0999 1.0853 1.0724 1.0889 1.0971 1.0972 1.1009 1.0994 1.0992 1.0880 1.0856 1.0918 1.0950 1.0995 1.0951 1.0757 0.0003 0.0019 0.0053 0.0055 0.0033 0.0132 0.0079 0.0139 0.0155 0.0586 0.0666 0.0617 0.0986 0.0840 0.0398 0.0987 0.1865 0.1359 0.1788 0.1949 0.1493 0.4242 0.3702 0.2985 0.5262 0.4666 0.5321 0.6151 0.7035 0.6244 0.6427 0.8786 0.8077 0.8533 0.3290 1.0841 2.1280 0.8867 1.6970 1.5895 0.4462 0.5450 0.9767 1.7420 2.8680 0.6270 1.1886 0.6857 1.2581 1.4862 0.7613 0.9081 0.8331 1.0205 1.5122 1.1541 1.1033 1.1016 0.9945 1.6842 1.4549 1.3505 1.0739 1.3887 1.7122 1.0378 0.9520 1.0457 1.7103 1.4298 1.9033 2.1744 1.5089 1.8263 2.4810 2.5352 1.5349 1.7360 1.6193 8.7299 2.7490 2.2390 1.4296 1.4147 2.1278 2.1490 2.4590 1.3966 2.5230 1.6630 1.9107 1.4797 1.3435 1.3372 1.4742 1.3742 1.5329 1.6016 3.1114 11.2384 10.4783 8.9995 12.0388 6.3670 4.9324 5.0622 5.0896 5.4178 5.4266 5.4294 5.8267 5.7883 5.7651 5.9164 6.0442 6.0467 6.1509 6.1800 6.1811 6.2353 6.2282 6.3058 6.3980 6.4486 6.5823 7.8880 0.4945 1.0661 0.5937 1.0098 0.8631 1.4932 1.0210 2.1296 0.3837 1.0365 1.2908 3.9715 1.4148 0.0329 0.5788 4.3455 8.3701 2.1503 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