Gaussian 09 GINC-KIMIK2063 CBGUSER 000205815 EM64L-G09RevD.01 15-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 258.16479999999984 0 1 AuxInfo=1/0/N:20,19,17,15,11,8,6,7,9,10,16,18,13,12,14,5,2,4,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OO1OONCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s12;s3s13;s13;s14;s15;s4s16s17;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31691.inp" -scrdir="/scratch/" chk=000205815.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 000205815 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 19 19 19 20 20 20 9 10 12 14 19 18 20 6 7 8 9 21 22 10 23 24 11 25 26 27 28 29 30 12 31 32 13 14 15 16 17 33 18 34 18 35 36 37 38 39 40 41 1.4421 1.4424 1.2138 1.3642 1.4477 1.3698 1.45 1.5004 1.5011 1.4989 1.5371 1.1115 1.1099 1.537 1.111 1.1113 1.5362 1.1106 1.1157 1.1043 1.1037 1.1038 1.1043 1.5134 1.1065 1.1154 1.4861 1.4107 1.4101 1.4103 1.3866 1.0937 1.3957 1.0887 1.4124 1.0829 1.098 1.0995 1.0925 1.0935 1.0937 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 18 6 6 7 5 5 5 9 9 21 5 5 5 10 10 23 5 5 5 11 11 25 1 1 1 6 6 27 1 1 1 7 7 29 8 8 8 12 12 31 2 2 11 12 12 14 3 3 13 13 13 17 14 14 18 15 15 18 4 4 16 3 3 3 36 36 37 4 4 4 39 39 40 1 3 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 19 20 7 8 8 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 12 31 32 31 32 32 11 13 13 14 15 15 13 16 16 17 33 33 18 34 34 18 35 35 16 17 17 36 37 38 37 38 38 39 40 41 40 41 41 112.237 121.2109 118.2155 109.6877 111.2731 110.6269 108.6403 112.9003 108.4559 109.7203 109.7553 107.3289 108.6125 108.3771 112.9566 109.6968 109.7659 107.388 108.8322 113.7017 109.2553 110.1545 108.8831 105.8939 110.5515 108.9634 102.4144 111.7477 112.2877 110.4569 110.6167 102.4082 108.9561 112.2473 111.7322 110.4636 112.016 110.9188 109.6053 110.959 108.8797 104.1457 122.052 122.9401 115.0078 125.2897 116.9462 117.7276 128.8067 109.8763 121.2655 122.5264 118.6889 118.7819 118.6805 120.1859 121.1323 118.1819 120.4534 121.3636 113.1992 125.1861 121.6146 101.4406 110.297 110.459 111.0442 111.077 112.047 110.3084 110.3068 101.6084 112.1315 111.0232 110.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 19 19 14 14 14 20 20 18 18 18 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 8 8 31 31 32 32 2 2 11 11 12 12 15 15 12 12 14 14 3 3 13 13 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 10 10 10 14 14 19 19 19 18 18 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 27 28 7 29 30 13 16 36 37 38 16 17 39 40 41 9 21 22 9 21 22 10 23 24 10 23 24 11 25 26 11 25 26 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 12 31 32 12 31 32 12 31 32 2 13 2 13 2 13 14 15 14 15 3 16 3 16 17 33 17 33 18 34 18 34 18 35 18 35 4 17 4 17 4 16 4 16 58.5241 -64.6536 178.3429 -58.5057 -178.3046 64.6904 7.4888 -175.1336 177.8174 60.0768 -64.3354 179.3898 -0.7257 62.5236 -61.8975 -179.6668 59.1068 -62.8359 178.3577 -178.1536 59.9038 -58.9027 -59.036 -178.1558 62.9822 177.8424 58.7227 -60.1394 79.9625 -43.2196 -161.2644 -157.8398 78.9782 -39.0666 -58.0504 63.4969 -171.7409 65.81 -172.6427 -47.8805 -176.484 -54.9367 69.8255 57.9432 171.6423 -63.6297 176.2314 -70.0696 54.6584 -65.9984 47.7007 172.4287 160.3231 -75.0925 39.3565 -74.3956 50.1887 164.6378 41.3168 165.9011 -79.6498 -6.5083 173.6403 -131.0704 49.0782 114.8769 -64.9745 -62.0735 115.6715 117.7763 -64.4786 -4.5201 178.3653 177.7508 0.6362 -178.1573 1.2152 -0.2366 179.136 -178.3226 2.076 -0.7132 179.6854 -0.0757 179.5536 -179.4477 0.1816 -179.7244 0.3865 -0.127 179.9839 -179.8753 0.0 0.499 -179.6257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 10976 LenP2D= 34539. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 242 RedAO= T EigKep= 4.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00302 0.00381 0.00417 0.00572 0.00697 0.00904 0.00992 0.01095 0.01197 0.01695 0.01828 0.01934 0.02009 0.02036 0.02054 0.02093 0.02122 0.02170 0.02853 0.03101 0.03420 0.03866 0.04276 0.04485 0.04806 0.04886 0.05245 0.05312 0.05446 0.05489 0.05599 0.06284 0.06336 0.08036 0.08500 0.08694 0.08895 0.08923 0.09066 0.09933 0.10202 0.10598 0.10655 0.10732 0.11560 0.11658 0.12351 0.12907 0.13471 0.14441 0.15470 0.15691 0.15885 0.15976 0.16016 0.16045 0.16069 0.16165 0.16259 0.16700 0.18519 0.19776 0.20880 0.21547 0.21680 0.22715 0.23247 0.23976 0.24452 0.25133 0.25960 0.26268 0.27486 0.27880 0.28499 0.29087 0.29119 0.31031 0.31433 0.31967 0.32090 0.32142 0.32390 0.32438 0.32484 0.32670 0.32680 0.33180 0.33212 0.33247 0.33312 0.33700 0.33822 0.33955 0.34070 0.34296 0.34387 0.34412 0.34626 0.34964 0.35889 0.36697 0.37304 0.38311 0.38483 0.38968 0.40186 0.41870 0.42734 0.45125 0.46333 0.48511 0.49660 0.50783 0.59911 0.81787 RFO step: Lambda=-1.45560064D-08. 1 2 0.00062357 0.00000019 0.00000006 0.00000002 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 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 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 2.78087 2.78402 2.40673 2.62989 2.78026 2.64001 2.77241 2.80747 2.81118 2.79906 2.90630 2.11832 2.08917 2.90414 2.09068 2.11593 2.92971 2.11960 2.08880 2.10043 2.08378 2.08347 2.10002 2.90398 2.08377 2.08997 2.81441 2.72832 2.69932 2.66945 2.64948 2.06855 2.66181 2.06479 2.68911 2.06525 2.08084 2.08088 2.09184 2.09161 2.09154 2.07775 1.90953 2.13087 2.05716 1.92116 1.97890 1.95122 1.92162 1.94125 1.91102 1.90478 1.89869 1.88566 1.92012 1.89934 1.94778 1.91012 1.90098 1.88493 1.96458 1.95007 1.88455 1.91614 1.87225 1.87195 1.94336 1.91481 1.84142 1.90884 1.93979 1.91469 1.93893 1.84196 1.91407 1.94097 1.91146 1.91541 1.94046 1.95276 1.86342 1.95419 1.86515 1.88232 2.05985 2.13175 2.09030 2.17899 2.05560 2.03547 2.22004 1.96448 2.09836 2.15416 2.06790 2.05959 2.11259 2.07650 2.09358 2.06646 2.09323 2.12335 2.01346 2.17285 2.09657 1.82516 1.92394 1.93420 1.94602 1.92160 1.91183 1.94229 1.94138 1.83230 1.91640 1.91500 1.91479 1.01168 -1.10391 3.11799 -1.01641 -3.12204 1.09909 -0.46193 2.65300 -2.67891 1.51057 -0.60888 -3.11878 -0.00346 1.06873 -1.07418 3.13923 0.99456 -1.11912 3.08128 -3.08837 1.08114 -1.00164 -1.00091 -3.09350 1.11129 3.06646 0.97387 -1.10452 1.22988 -0.93556 -2.99001 -2.86911 1.24864 -0.80581 -1.01007 1.10900 -3.05758 1.12530 -3.03882 -0.92221 -3.10427 -0.98520 1.13140 1.02019 3.06632 -1.09683 3.10623 -1.13082 0.98921 -1.11985 0.92628 3.04632 2.91700 -1.16683 0.88873 -1.18210 1.01725 3.07281 0.84649 3.04584 -1.18178 -1.17960 1.90866 2.90503 -0.28989 0.84762 -2.34731 -0.40637 2.55549 2.79083 -0.53050 -0.28134 2.88875 3.03811 -0.07498 -2.90895 0.17183 0.06778 -3.13462 -3.08675 0.02026 0.03026 3.13727 -0.01336 3.11031 -3.09442 0.02925 -3.13955 0.02707 0.03696 -3.07960 3.13339 -0.03565 0.01004 3.12419 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00006 -0.00007 -0.00004 0.00005 0.00008 -0.00005 0.00000 -0.00007 -0.00002 0.00013 0.00007 0.00010 0.00005 -0.00003 -0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00007 0.00005 0.00008 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00006 -0.00007 -0.00011 -0.00006 -0.00008 -0.00002 -0.00006 0.00003 0.00007 -0.00005 0.00004 -0.00002 -0.00001 -0.00006 0.00005 0.00000 0.00004 0.00006 -0.00003 -0.00005 -0.00002 0.00003 0.00000 0.00004 0.00005 -0.00002 -0.00005 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00013 0.00003 0.00001 -0.00001 0.00009 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00004 -0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00009 -0.00008 -0.00007 0.00007 0.00006 0.00007 0.00042 0.00021 0.00013 0.00013 0.00018 0.00005 -0.00002 0.00001 0.00002 0.00002 0.00010 0.00006 0.00004 -0.00014 -0.00018 -0.00020 -0.00014 -0.00018 -0.00019 0.00008 0.00004 0.00003 0.00037 0.00038 0.00042 0.00012 0.00012 0.00017 -0.00001 0.00004 -0.00002 -0.00005 0.00000 -0.00006 0.00000 0.00005 -0.00001 0.00009 0.00010 0.00006 0.00009 0.00010 0.00007 0.00017 0.00018 0.00015 0.00014 0.00005 0.00009 0.00013 0.00004 0.00008 0.00014 0.00005 0.00009 -0.00060 -0.00070 -0.00054 -0.00063 -0.00060 -0.00070 0.00001 0.00008 0.00011 0.00018 -0.00017 0.00006 -0.00024 -0.00002 0.00000 -0.00010 0.00007 -0.00004 0.00018 0.00016 -0.00002 -0.00004 -0.00008 -0.00003 0.00002 0.00007 -0.00006 0.00000 -0.00004 0.00002 0.00011 0.00004 0.00007 -0.00001 2.78084 2.78399 2.40675 2.62991 2.78023 2.64000 2.77238 2.80754 2.81123 2.79914 2.90630 2.11831 2.08917 2.90414 2.09067 2.11591 2.92967 2.11960 2.08881 2.10043 2.08379 2.08346 2.10002 2.90395 2.08378 2.08995 2.81442 2.72834 2.69928 2.66943 2.64951 2.06856 2.66182 2.06480 2.68911 2.06526 2.08086 2.08087 2.09183 2.09161 2.09154 2.07775 1.90955 2.13092 2.05709 1.92106 1.97883 1.95114 1.92160 1.94119 1.91105 1.90485 1.89864 1.88569 1.92011 1.89933 1.94772 1.91017 1.90098 1.88497 1.96464 1.95004 1.88450 1.91611 1.87228 1.87195 1.94340 1.91486 1.84140 1.90878 1.93979 1.91467 1.93894 1.84197 1.91408 1.94097 1.91145 1.91539 1.94033 1.95280 1.86344 1.95418 1.86524 1.88233 2.05985 2.13176 2.09028 2.17898 2.05563 2.03546 2.22005 1.96445 2.09837 2.15417 2.06790 2.05957 2.11259 2.07649 2.09358 2.06646 2.09322 2.12336 2.01348 2.17284 2.09656 1.82519 1.92392 1.93424 1.94601 1.92160 1.91178 1.94230 1.94136 1.83230 1.91640 1.91501 1.91480 1.01158 -1.10399 3.11792 -1.01634 -3.12198 1.09916 -0.46151 2.65320 -2.67879 1.51069 -0.60870 -3.11873 -0.00348 1.06873 -1.07416 3.13924 0.99466 -1.11906 3.08132 -3.08851 1.08096 -1.00184 -1.00105 -3.09369 1.11110 3.06655 0.97391 -1.10449 1.23025 -0.93518 -2.98959 -2.86899 1.24876 -0.80565 -1.01008 1.10904 -3.05760 1.12525 -3.03881 -0.92227 -3.10427 -0.98515 1.13139 1.02028 3.06642 -1.09677 3.10632 -1.13072 0.98928 -1.11968 0.92646 3.04646 2.91714 -1.16678 0.88882 -1.18197 1.01729 3.07289 0.84663 3.04589 -1.18169 -1.18020 1.90796 2.90449 -0.29053 0.84702 -2.34801 -0.40636 2.55557 2.79094 -0.53032 -0.28151 2.88881 3.03787 -0.07499 -2.90896 0.17173 0.06784 -3.13466 -3.08657 0.02042 0.03025 3.13723 -0.01344 3.11028 -3.09440 0.02932 -3.13962 0.02708 0.03692 -3.07958 3.13350 -0.03561 0.01011 3.12418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.002225 0.000624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.512324e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 19 19 19 20 20 20 9 10 12 14 19 18 20 6 7 8 9 21 22 10 23 24 11 25 26 27 28 29 30 12 31 32 13 14 15 16 17 33 18 34 18 35 36 37 38 39 40 41 1.4716 1.4732 1.2736 1.3917 1.4712 1.397 1.4671 1.4856 1.4876 1.4812 1.5379 1.121 1.1055 1.5368 1.1063 1.1197 1.5503 1.1216 1.1053 1.1115 1.1027 1.1025 1.1113 1.5367 1.1027 1.106 1.4893 1.4438 1.4284 1.4126 1.402 1.0946 1.4086 1.0926 1.423 1.0929 1.1011 1.1012 1.107 1.1068 1.1068 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 14 18 6 6 7 5 5 5 9 9 21 5 5 5 10 10 23 5 5 5 11 11 25 1 1 1 6 6 27 1 1 1 7 7 29 8 8 8 12 12 31 2 2 11 12 12 14 3 3 13 13 13 17 14 14 18 15 15 18 4 4 16 3 3 3 36 36 37 4 4 4 39 39 40 1 3 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 19 20 7 8 8 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 12 31 32 31 32 32 11 13 13 14 15 15 13 16 16 17 33 33 18 34 34 18 35 35 16 17 17 36 37 38 37 38 38 39 40 41 40 41 41 109.4081 122.0897 117.8665 110.0745 113.3824 111.7967 110.1007 111.2255 109.4936 109.1358 108.7871 108.0402 110.0149 108.8244 111.5995 109.4419 108.9182 107.9984 112.5621 111.7306 107.9765 109.7865 107.272 107.2546 111.3462 109.7106 105.5056 109.3682 111.1416 109.7035 111.0926 105.5367 109.6679 111.2095 109.5187 109.745 111.18 111.8851 106.7663 111.967 106.865 107.8491 118.0206 122.1403 119.7653 124.8469 117.7772 116.6237 127.1991 112.5562 120.2274 123.4243 118.4817 118.006 121.0425 118.9745 119.9533 118.3995 119.9331 121.6592 115.363 124.4952 120.1247 104.5737 110.2337 110.8214 111.4989 110.0993 109.5397 111.2851 111.2329 104.983 109.8017 109.7216 109.7095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 19 19 14 14 14 20 20 18 18 18 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 8 8 31 31 32 32 2 2 11 11 12 12 15 15 12 12 14 14 3 3 13 13 13 13 33 33 14 14 34 34 15 15 35 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 10 10 10 14 14 19 19 19 18 18 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 27 28 7 29 30 13 16 36 37 38 16 17 39 40 41 9 21 22 9 21 22 10 23 24 10 23 24 11 25 26 11 25 26 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 12 31 32 12 31 32 12 31 32 2 13 2 13 2 13 14 15 14 15 3 16 3 16 17 33 17 33 18 34 18 34 18 35 18 35 4 17 4 17 4 16 4 57.9648 -63.2493 178.6479 -58.2358 -178.8797 62.973 -26.4668 152.0054 -153.4904 86.549 -34.8864 -178.6928 -0.198 61.2335 -61.5462 179.8644 56.984 -64.121 176.5445 -176.9504 61.9446 -57.3899 -57.3477 -177.2447 63.6723 175.6955 55.7984 -63.2846 70.4669 -53.6036 -171.3151 -164.3876 71.5418 -46.1697 -57.8726 63.5413 -175.1864 64.4748 -174.1113 -52.839 -177.8617 -56.4478 64.8245 58.4525 175.6871 -62.8438 177.9741 -64.7914 56.6778 -64.1627 53.0719 174.541 167.132 -66.8546 50.9206 -67.7293 58.284 176.0592 48.5006 174.5139 -67.7109 -67.5859 109.3582 166.4461 -16.6098 48.5649 -134.491 -23.2831 146.4188 159.9029 -30.3952 -16.1198 165.5132 174.0711 -4.2959 -166.6708 9.8451 3.8834 -179.6006 -176.8576 1.1607 1.734 179.7523 -0.7656 178.2075 -177.2971 1.676 -179.8832 1.5511 2.1178 -176.448 179.5299 -2.0426 0.5755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 AuxInfo=1/0/N:20,19,17,15,11,8,6,7,9,10,16,18,13,12,14,5,2,4,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OO1OONCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s12;s3s13;s13;s14;s15;s4s16s17;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.007819 0.000000 8.988504 3.407882 0.000000 11.345384 6.399706 4.573359 0.000000 2.859752 4.183466 6.245268 8.834456 0.000000 2.449236 5.134416 7.213069 9.106869 1.500440 0.000000 2.450314 4.964568 7.206180 10.195446 1.501122 2.454034 0.000000 4.263496 2.765251 5.293664 7.934170 1.498877 2.475857 2.466833 0.000000 1.442105 6.512140 8.291324 10.202977 2.467473 1.537125 2.870960 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5.725626 3.859443 4.567151 4.957038 2.546877 5.965005 6.261060 1.536720 0.000000 7.670868 2.420380 2.539836 4.259864 4.937587 5.336094 6.064029 3.611697 6.813986 7.387795 2.617631 1.489319 0.000000 9.099414 3.028260 1.391677 3.687378 6.324291 6.776110 7.404450 4.962035 8.244309 8.758314 3.952352 2.599953 1.443767 0.000000 7.347199 3.613089 3.772613 3.739940 4.910641 4.963959 6.020143 3.716622 6.468802 7.298991 2.997094 2.498259 1.428416 2.444011 0.000000 10.009657 4.370860 2.332473 2.370994 7.357178 7.646115 8.409414 5.997638 9.144700 9.781373 5.091104 3.861065 2.476572 1.412610 2.797172 0.000000 8.443805 4.806728 4.232109 2.495681 6.184300 6.095821 7.220661 5.021186 7.577689 8.496691 4.396208 3.806073 2.492473 2.851471 1.402045 2.453775 0.000000 9.729865 5.101670 3.653711 1.397033 7.305830 7.367406 8.335393 6.028030 8.865518 9.673430 5.277204 4.334033 2.866342 2.455947 2.426631 1.408571 1.423014 0.000000 9.615331 2.819189 1.471249 6.020698 6.755882 7.474007 7.848087 5.574970 8.746183 9.058564 4.371114 3.116910 3.096584 2.505353 4.470615 3.674115 5.229389 4.895418 0.000000 11.002637 7.445030 6.044031 1.467094 8.970603 8.747050 9.906272 7.836278 10.171568 11.171706 7.287339 6.592035 5.173587 4.907531 4.291459 3.717282 2.891348 2.453582 7.313448 0.000000 2.776325 5.718008 7.858357 8.234523 2.160918 1.120966 2.745846 2.784058 2.179934 3.312490 3.593418 4.867942 5.418257 6.852831 4.796838 7.560000 5.761260 7.104007 7.896463 8.240025 0.000000 3.426999 5.149889 7.136080 8.076240 2.127334 1.105543 3.396981 2.715271 2.163943 3.853982 2.754740 4.222103 4.855415 6.267237 4.476237 7.119097 5.604127 6.852268 6.937374 8.263869 1.801765 0.000000 3.431367 4.883637 7.884550 9.835835 2.121102 3.392124 1.106341 2.665144 3.855693 2.172004 4.011461 4.909553 6.145946 7.381624 6.322773 8.465364 7.561417 8.547399 7.604572 10.272154 3.757925 4.227087 0.000000 2.765359 5.592776 8.303304 9.349380 2.166344 2.747576 1.119701 2.772973 3.304240 2.175155 4.270560 5.265727 6.185910 7.519819 5.950257 8.384598 7.013116 8.168421 8.280942 9.537716 2.581128 3.766719 1.800906 0.000000 4.574604 3.522742 5.789373 6.763723 2.163856 2.727568 2.842368 1.121644 4.174781 4.249990 2.199756 2.863093 3.528612 4.876368 3.286693 5.700961 4.426680 5.521003 5.968369 7.110079 2.559966 3.022617 3.184959 2.699257 0.000000 4.830074 2.686450 5.601258 7.745805 2.103887 3.408366 2.577038 1.105347 4.580946 4.006929 2.154744 2.661967 3.906682 5.088462 4.293364 6.207577 5.580731 6.417058 5.439991 8.351790 3.729510 3.746469 2.302965 2.948799 1.793146 0.000000 2.122324 6.636770 9.061080 10.513941 2.754070 2.175895 3.281038 4.116029 1.111497 2.678370 4.516593 6.043703 7.008699 8.395676 6.846971 9.399059 8.039536 9.255345 8.587748 10.724257 3.098631 2.470061 4.075500 3.994626 4.710038 4.778700 0.000000 2.061321 7.472312 9.665850 10.284366 3.442076 2.191920 3.847925 4.657673 1.102690 3.331814 5.174627 6.669521 7.348970 8.777144 6.830861 9.566839 7.813126 9.155644 9.434453 10.245832 2.483504 2.547405 4.888248 4.089305 4.847764 5.514981 1.810470 0.000000 2.063039 7.303429 10.224644 11.695369 3.442764 3.852634 2.191641 4.638251 3.331574 1.102522 5.926102 7.120637 8.245510 9.593543 8.140005 10.592307 9.293746 10.464835 9.927470 11.898572 4.102331 4.888892 2.557238 2.480767 4.961195 4.690475 3.664660 4.112538 0.000000 2.123070 6.517391 9.416528 11.359284 2.749096 3.276230 2.176679 4.097076 2.675737 1.111282 5.035125 6.339519 7.578208 8.910094 7.652561 10.031842 8.929792 10.048303 8.909942 11.698448 3.996196 4.064667 2.483274 3.096106 4.774772 4.211422 2.467842 3.663952 1.810619 0.000000 5.321482 3.321909 4.927904 6.350428 2.866514 2.899913 4.291424 2.212211 4.253258 5.285206 1.102681 2.201171 2.722456 4.093496 2.686062 5.049278 3.997754 5.023243 4.800900 6.838849 3.297789 2.217905 4.709003 4.640594 2.550675 3.090820 4.371185 4.763022 6.288721 5.401334 0.000000 5.348743 2.615478 4.935482 7.540771 2.666164 3.389136 3.966406 2.148470 4.463765 4.905475 1.105967 2.137946 3.384318 4.553395 3.976763 5.806836 5.368636 6.151584 4.364510 8.245618 4.136503 2.999922 4.033618 4.654599 3.086031 2.493363 4.249881 5.260548 5.896164 4.719232 1.785124 0.000000 6.338865 3.870824 4.690299 4.631719 4.081649 3.964354 5.194210 3.066566 5.462637 6.399032 2.586162 2.675277 2.174823 3.438274 1.094627 3.891474 2.145982 3.411835 5.188469 4.937013 3.728539 3.521919 5.638774 5.090904 2.553176 3.847850 5.921231 5.784392 7.245775 6.813133 2.101661 3.632450 0.000000 11.069801 5.077570 2.497652 2.572306 8.375507 8.712415 9.411790 6.996778 10.205071 10.798042 6.063114 4.749369 3.460770 2.164421 3.889244 1.092642 3.443395 2.171366 3.891054 4.035916 8.647031 8.173570 9.406429 9.401457 6.734097 7.125489 10.424968 10.639747 11.600593 11.017371 6.066511 6.700480 4.983712 0.000000 8.417395 5.713973 5.324425 2.796599 6.452615 6.152661 7.425949 5.437073 7.574061 8.627621 4.989168 4.653036 3.471492 3.944197 2.165476 3.453300 1.092881 2.202699 6.300043 2.598781 5.656049 5.697164 7.889698 7.100761 4.705761 6.106089 8.145868 7.674312 9.389209 9.155588 4.453286 6.002976 2.461613 4.359663 0.000000 10.652444 3.837015 2.047524 6.536822 7.807174 8.530466 8.890244 6.655829 9.767107 10.073194 5.440975 4.217003 4.121893 3.311056 5.453821 4.244010 6.078171 5.559117 1.101134 7.899069 8.980102 7.964286 8.604403 9.351321 7.066815 6.480832 9.553304 10.452520 10.939625 9.870212 5.843410 5.352192 6.225955 4.192051 7.154853 0.000000 9.136732 2.140362 2.120781 6.658153 6.259416 7.161569 7.222010 5.094437 8.393973 8.439568 4.078828 2.851662 3.287871 3.004396 4.714815 4.300391 5.642006 5.459588 1.101153 7.911440 7.627648 6.760992 6.855264 7.696772 5.583502 4.772801 8.217430 9.178765 9.251431 8.261031 4.738624 3.979194 5.297340 4.611712 6.694483 1.820376 0.000000 9.107740 2.986878 2.132535 6.090170 6.339811 6.906821 7.564142 5.291341 8.120266 8.673589 3.905071 2.930825 2.941755 2.690793 4.197497 3.871947 5.046904 4.908539 1.106952 7.274880 7.394708 6.254106 7.443238 8.055393 5.752364 5.341582 7.907998 8.746066 9.613380 8.485890 4.161280 3.810067 4.804814 4.250914 6.057954 1.809858 1.803675 0.000000 10.688856 7.611132 6.324782 2.134564 8.789080 8.406742 9.810008 7.772417 9.764723 10.980974 7.143088 6.628553 5.233561 5.136439 4.221913 4.081664 2.876379 2.779003 7.460855 1.106830 7.919333 7.836098 10.270836 9.483860 7.088796 8.411097 10.298854 9.746601 11.757473 11.485010 6.544141 8.068834 4.742070 4.516141 2.392871 8.073321 8.105236 7.256963 0.000000 10.530805 7.373093 6.362879 2.133889 8.607842 8.396219 9.413817 7.492212 9.818711 10.691865 7.159201 6.535370 5.223323 5.148299 4.222718 4.095066 2.882575 2.780385 7.639073 1.106793 7.783876 8.039761 9.788080 8.940981 6.653892 7.987745 10.459000 9.899377 11.345338 11.300867 6.764816 8.186088 4.727654 4.549263 2.396455 8.319809 8.103111 7.641855 1.811094 0.000000 12.088485 8.382940 6.737748 2.048248 10.063202 9.844103 10.982746 8.911148 11.263339 12.258649 8.350640 7.589903 6.148602 5.721500 5.354657 4.418733 3.962341 3.325318 8.057085 1.099497 9.323346 9.356797 11.330047 10.593828 8.179887 9.393109 11.818926 11.319055 12.971597 12.792389 7.915678 9.293585 6.032313 4.497098 3.692835 8.542323 8.703915 8.076390 1.804242 1.804078 0.000000 0.5530055 0.1333290 0.1124937 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= 231 231 232 232 232 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11008 LenP2D= 34587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.37D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 232 233 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.246556418759 -938.354237921043 -0.107681502284 -938.470670485350 -0.116432564308 -937.612962589963 0.857707895387 -938.451865979581 -0.838903389617 -938.552864838993 -0.100998859412 -938.553813253936 -0.000948414943 -938.554058710688 -0.000245456751 -938.554097151223 -0.000038440536 -938.554061187558 0.000035963666 -938.554063383349 -0.000002195792 -938.554062452125 0.000000931224 -938.554063858326 -0.000001406201 -938.554063899015 -0.000000040689 -938.554063899799 -0.000000000784 -938.554063900006 -0.000000000207 -938.554063900005 0.000000000001 -938.554063900 17 9.349556889431e+02 -5.259494359559e+03 1.852033807863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. -3.32239710e-01 -9.90960649e-01 -1.98109589e-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 8 8 8 8 7 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 0.017483141 -0.005568731 -0.006216988 0.008717945 0.067609802 -0.035816700 0.000437855 0.012921506 0.009249880 -0.013842159 -0.003140874 0.005299395 0.004348652 0.006214231 -0.016292810 -0.007137869 -0.001962217 0.011573884 -0.003749310 0.001558444 0.010704317 0.001424652 0.002120755 0.014264649 0.000599810 -0.008269582 -0.006347431 0.006274718 0.008117093 -0.003943776 0.009453290 -0.003701694 -0.000954431 -0.005274303 -0.059807552 0.025480414 0.000603052 -0.001759038 -0.001402729 -0.020040234 -0.006993094 0.003263100 0.010560945 -0.003243196 -0.001807144 0.009040683 -0.002477880 -0.007405701 -0.007825897 -0.004441992 -0.000344465 0.001519017 0.005874989 0.003560692 -0.009813648 0.012607578 0.005579297 -0.009619358 0.005365813 0.008745252 0.002120951 0.002902445 -0.003124385 0.002167576 0.000636859 0.000470859 0.000302248 -0.002629933 -0.000495737 0.000916768 -0.002063317 -0.003552641 0.002516259 -0.001350664 -0.002746737 0.000824993 -0.006982186 0.000962279 -0.005844147 -0.001813883 0.002546930 -0.006626021 -0.003420516 0.000872574 -0.003299177 0.006238937 0.002789103 -0.003772809 0.003986148 0.003680210 -0.003066402 -0.000103132 -0.000357246 0.000343830 0.002255658 -0.003660494 0.001393891 -0.000552744 -0.001223556 -0.000682363 0.000359993 0.001083704 -0.001314204 -0.005652165 -0.003887636 0.006749988 0.004265317 0.001095049 0.004149393 0.001944724 0.000346561 0.009218321 -0.000405466 0.001350639 0.003284424 -0.008564972 -0.000865895 -0.000759809 -0.003037388 -0.008499028 -0.001784692 -0.007038076 -0.003973260 0.067609802 0.010815940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.574553848554 -938.574580811125 -0.000026962572 -938.574580738024 0.000000073102 -938.574580954159 -0.000000216135 -938.574580967402 -0.000000013244 -938.574580978906 -0.000000011504 -938.574580979483 -0.000000000577 -938.574580979460 0.000000000023 -938.574580979487 -0.000000000027 -938.574580979 9 9.340763545183e+02 -5.232962870211e+03 1.839297022909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -18.805887 -18.792782 -18.757844 -18.747343 -13.996327 -9.987678 -9.981370 -9.980736 -9.961086 -9.939805 -9.938480 -9.938181 -9.927202 -9.926370 -9.924017 -9.923551 -9.922133 -9.916418 -9.906715 -9.903728 -0.982234 -0.968997 -0.940976 -0.931447 -0.842451 -0.788225 -0.718139 -0.699349 -0.697159 -0.695470 -0.657577 -0.629567 -0.628098 -0.587110 -0.572404 -0.563028 -0.541504 -0.504464 -0.503620 -0.486763 -0.456847 -0.451482 -0.445367 -0.437015 -0.424229 -0.421267 -0.418757 -0.410566 -0.406433 -0.402667 -0.395207 -0.390105 -0.383274 -0.373683 -0.365857 -0.361090 -0.353666 -0.351725 -0.344157 -0.341487 -0.335011 -0.324479 -0.315448 -0.308434 -0.299562 -0.297652 -0.291940 -0.273663 -0.264546 -0.256054 -0.208380 -0.204296 -0.202378 -0.198377 -0.172239 -0.085881 -0.044540 -0.009182 0.031183 0.047594 0.052161 0.066037 0.080193 0.083196 0.090925 0.096594 0.099988 0.102938 0.113581 0.120594 0.127447 0.133776 0.136237 0.139304 0.144044 0.150047 0.154048 0.158015 0.159341 0.164807 0.169576 0.170466 0.177239 0.184057 0.188458 0.189620 0.191797 0.200962 0.204459 0.208174 0.211132 0.215015 0.222066 0.224805 0.232235 0.239881 0.246536 0.249868 0.259018 0.268719 0.277665 0.283848 0.288025 0.296535 0.302017 0.309856 0.316424 0.316859 0.324239 0.329337 0.331199 0.336709 0.346356 0.354661 0.361489 0.364975 0.368187 0.374451 0.378088 0.387855 0.397205 0.400302 0.404470 0.412933 0.421979 0.423896 0.434173 0.440498 0.448041 0.451410 0.456228 0.467266 0.480845 0.495315 0.514013 0.526537 0.545310 0.551465 0.557235 0.592729 0.601810 0.617661 0.624124 0.645657 0.660659 0.702286 0.709795 0.726905 0.747841 0.756836 0.769218 0.794383 0.804248 0.824858 0.841341 0.845593 0.855883 0.874841 0.882606 0.889178 0.900033 0.903855 0.910941 0.928004 0.932673 0.951632 0.969535 0.983457 0.996984 1.013828 1.015746 1.022943 1.040626 1.041212 1.050722 1.073317 1.075217 1.088708 1.091466 1.106831 1.108759 1.122592 1.129679 1.137346 1.154129 1.164417 1.183713 1.190951 1.207772 1.240492 1.252835 1.282603 1.302997 1.345903 1.401133 1.444056 1.487999 1.541113 1.703630 1.708067 1.748313 1.791682 22.296494 22.465752 22.498923 22.506821 22.528848 22.550348 22.560040 22.565651 22.588469 22.614871 22.648970 22.658589 22.686699 22.706091 22.775330 31.538490 41.523514 41.538899 41.556360 41.568819 29.116340 29.116417 29.118337 29.116831 22.049306 15.956206 15.956691 15.956874 15.958275 15.958496 15.958131 15.958429 15.958254 15.954195 15.957355 15.953511 15.957461 15.953957 15.952622 15.955086 2.542695 2.536446 2.621671 2.390371 1.824023 1.591943 1.618226 1.507021 1.639086 1.656809 1.630375 1.642638 1.681441 1.540683 1.689343 1.512361 1.612402 1.430060 1.313017 1.731407 1.253315 1.359707 1.508168 1.296359 1.170295 1.341469 1.155624 1.375054 1.241564 1.286935 1.398762 1.241080 1.396027 1.368387 1.432697 1.431045 1.401700 1.368389 1.361852 1.495681 1.701078 1.433605 1.168188 1.532021 1.700774 1.462790 2.085761 1.773312 1.866901 2.029360 1.811195 1.895012 2.176928 2.264098 1.678248 1.966081 1.512799 1.865243 1.981438 1.947592 1.953959 1.206689 1.157130 1.224892 1.332359 1.520420 1.490468 1.354151 1.367058 1.445537 1.351259 1.301329 1.274158 1.378550 1.438548 1.493033 1.555451 1.364262 1.192168 1.623231 1.469263 1.376907 1.350431 1.357757 1.454296 1.450365 1.651275 1.424458 1.400348 1.636224 1.349651 1.842306 1.121931 1.573373 1.512105 1.339196 1.563598 1.730748 1.470659 1.578172 1.709989 1.534276 1.457831 1.661727 1.752693 2.009769 1.764728 1.821163 2.108559 1.614899 1.872110 1.855766 1.545517 1.627552 1.692377 1.887049 1.629035 1.993307 2.160137 2.072047 1.993785 1.935007 1.988755 1.914808 2.211928 1.915050 1.895911 2.247455 2.246930 1.937343 2.084368 1.928848 1.920950 2.507945 2.266500 1.749345 1.984489 2.179605 2.104581 2.252704 2.846012 2.656434 2.300144 2.094307 2.164956 2.394702 2.362238 2.481366 2.410712 2.496716 2.680081 2.535334 2.528611 2.741743 2.716997 2.697970 2.819631 2.781285 2.717539 2.918500 2.901491 2.833569 2.714910 2.853659 2.812135 2.812420 2.796035 2.820551 2.972495 2.939721 2.844339 2.934879 2.540048 2.719490 2.651976 2.687968 2.700883 2.866168 2.751540 2.708128 2.726769 2.723192 2.728037 2.736246 2.746885 2.746639 2.781092 2.746538 2.703623 2.727704 2.937119 2.819137 2.761696 2.854833 3.058820 2.956897 2.941168 3.773119 5.200716 5.173541 5.359357 5.406218 57.409257 57.402537 57.396216 57.400507 57.396112 57.411448 57.405044 57.405717 57.389707 57.392207 57.390210 57.383238 57.394768 57.399159 57.382757 80.072345 105.847483 105.842229 105.842905 105.842258 9.340763545183D+02 PT21669.900S 2017-11-15T16:00:38.000+01:00 Mulliken charges: 1 1 2 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0.91477 0.81279 0.16273 0.17344 0.12651 1.17435 0.81432 0.74887 0.68868 0.98284 0.72395 0.92843 0.23157 0.07329 0.16927 0.50883 0.30419 0.51570 0.27733 0.51344 0.26946 0.50943 0.29995 0.51126 0.30184 0.51301 0.23519 0.51192 0.29485 0.51588 0.27053 0.51577 0.26952 0.51202 0.29344 0.51713 0.25255 0.50496 0.24379 0.51743 0.24950 0.50613 0.21384 0.51500 0.24001 0.51398 0.25619 0.50525 0.21069 0.51233 0.27830 0.51170 0.26495 0.51160 0.26331 0.51254 0.23764 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 O O O O N 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 -0.246473 -0.234951 -0.261796 -0.256115 -0.083250 -0.329154 -0.346574 -0.353803 -0.324947 -0.319181 -0.535735 0.109741 0.167012 0.252488 -0.323342 -0.517385 -0.413746 0.361459 -0.526324 -0.535572 0.186982 0.206976 0.217099 0.190615 0.186903 0.251802 0.193231 0.213594 0.214710 0.194540 0.230326 0.251256 0.233068 0.280032 0.244987 0.229825 0.284063 0.209375 0.223347 0.225094 0.249822 0.00000 -4.78454217e-01 -1.43105204e+00 2.04297804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2161 -3.6374 0.5193 3.8703 -132.2064 -115.7137 -113.0327 18.7828 2.6644 5.3723 -11.8888 4.6039 7.2849 18.7828 2.6644 5.3723 -121.4495 -46.2956 -44.6243 -56.8795 10.5409 -31.0107 -9.0998 10.7722 -11.7605 -48.8282 -10172.4522 -1856.5817 -689.0384 866.7111 229.6350 264.2019 -245.2597 77.9342 -270.6255 -1770.1349 -1610.7255 -376.5141 -90.7816 83.3746 38.9451 0 -938.574581 5.414E-9 9.325E-6 -8.8390539,3.4228937,5.4161602,13.9645782,1.9808854,3.9941629 C01 [X(C15H21N1O4)] -0.4784542 -1.431052 0.2042978 @ -0.000002032 0.000001962 0.000004103 0.000006354 0.000023844 -0.000004770 0.000006362 0.000008372 0.000015280 -0.000006404 -0.000003299 0.000001383 0.000010474 0.000020826 0.000016388 -0.000002419 -0.000028079 -0.000004508 0.000011610 0.000009862 -0.000021475 -0.000028833 0.000012634 0.000005686 0.000008798 0.000008328 -0.000009681 -0.000000528 -0.000019076 -0.000001603 -0.000003627 0.000012241 -0.000007783 0.000007364 -0.000030025 0.000002550 0.000007062 -0.000024023 -0.000013091 -0.000008182 -0.000006775 -0.000026935 0.000001379 0.000023560 0.000023575 0.000006845 0.000006071 0.000009947 -0.000014349 -0.000003701 -0.000006345 -0.000002968 -0.000006937 -0.000006513 -0.000008998 -0.000005658 -0.000007661 0.000002775 0.000008306 0.000008256 -0.000002872 0.000007847 0.000000367 0.000007413 -0.000002723 0.000003117 -0.000004598 -0.000005864 0.000001298 -0.000002285 -0.000004503 0.000007745 -0.000004429 -0.000002600 0.000002974 0.000004938 -0.000002257 -0.000004371 -0.000006246 -0.000000230 0.000003779 0.000001508 0.000000109 0.000000282 -0.000000781 0.000000363 0.000000941 0.000000924 0.000002544 -0.000000284 -0.000006117 -0.000000852 0.000006938 0.000006065 -0.000006194 -0.000003432 0.000005538 -0.000001394 -0.000002473 -0.000001061 0.000002761 -0.000000382 0.000002295 -0.000005862 -0.000001341 -0.000000138 0.000006300 0.000004808 -0.000001143 -0.000001381 -0.000000794 0.000006480 0.000006703 -0.000002831 0.000002063 -0.000002417 0.000004031 0.000002268 0.000000604 0.000000172 -0.000000505 0.000000611 0.000002654 258.16479999999984 AuxInfo=1/0/N:20,19,17,15,11,8,6,7,9,10,16,18,13,12,14,5,2,4,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OO1OONCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s12;s3s13;s13;s14;s15;s4s16s17;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000205815 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:20,19,17,15,11,8,6,7,9,10,16,18,13,12,14,5,2,4,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OO1OONCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s12;s3s13;s13;s14;s15;s4s16s17;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16816.inp" -scrdir="/scratch/" chk=000205815-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 000205815 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000060 0.068039 0.026949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.386126e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1521.0148935770 242 564 242 75 75 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 41 41 41 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 0 258.16479999999984 AuxInfo=1/0/N:20,19,17,15,11,8,6,7,9,10,16,18,13,12,14,5,2,4,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OO1OONCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s12;s3s13;s13;s14;s15;s4s16s17;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.246594 0.000000 9.880072 3.085676 0.000000 10.926444 6.444871 4.695152 0.000000 2.910184 4.341216 7.013563 8.610618 0.000000 2.485643 5.344195 7.640098 8.590202 1.485648 0.000000 2.482293 5.207940 8.062636 9.598570 1.487610 2.436658 0.000000 4.310265 3.062405 5.674760 7.353482 1.481202 2.479466 2.458310 0.000000 1.471572 6.645036 9.044089 10.072344 2.478486 1.537945 2.865960 3.824457 0.000000 1.473239 6.533197 9.395068 10.933286 2.477842 2.868136 1.536804 3.809099 2.403492 0.000000 5.316222 2.412969 4.603114 6.657005 2.521833 3.115986 3.830825 1.550333 4.459672 4.975235 0.000000 6.731370 1.273585 3.155122 5.725626 3.859443 4.567151 4.957038 2.546877 5.965005 6.261061 1.536720 0.000000 7.670868 2.420380 2.539837 4.259865 4.937587 5.336094 6.064029 3.611696 6.813985 7.387795 2.617630 1.489319 0.000000 9.099414 3.028260 1.391678 3.687378 6.324291 6.776110 7.404450 4.962035 8.244308 8.758315 3.952352 2.599953 1.443767 0.000000 7.347199 3.613088 3.772614 3.739941 4.910641 4.963958 6.020142 3.716621 6.468801 7.298991 2.997093 2.498259 1.428416 2.444011 0.000000 10.009657 4.370860 2.332473 2.370994 7.357178 7.646115 8.409414 5.997638 9.144700 9.781374 5.091104 3.861065 2.476573 1.412610 2.797172 0.000000 8.443806 4.806727 4.232109 2.495681 6.184300 6.095821 7.220661 5.021186 7.577689 8.496691 4.396208 3.806073 2.492473 2.851470 1.402046 2.453775 0.000000 9.729865 5.101670 3.653711 1.397033 7.305830 7.367406 8.335393 6.028030 8.865518 9.673431 5.277204 4.334033 2.866342 2.455947 2.426631 1.408571 1.423014 0.000000 9.615331 2.819188 1.471249 6.020698 6.755882 7.474007 7.848087 5.574970 8.746182 9.058565 4.371114 3.116910 3.096584 2.505354 4.470616 3.674116 5.229389 4.895418 0.000000 11.002637 7.445029 6.044031 1.467093 8.970603 8.747050 9.906271 7.836277 10.171568 11.171705 7.287339 6.592035 5.173587 4.907530 4.291459 3.717281 2.891348 2.453582 7.313448 0.000000 2.776326 5.718008 7.858357 8.234523 2.160919 1.120966 2.745846 2.784058 2.179934 3.312490 3.593418 4.867942 5.418257 6.852830 4.796838 7.560000 5.761260 7.104006 7.896463 8.240025 0.000000 3.427000 5.149889 7.136080 8.076240 2.127334 1.105544 3.396980 2.715271 2.163943 3.853982 2.754739 4.222103 4.855414 6.267237 4.476236 7.119097 5.604127 6.852268 6.937374 8.263868 1.801765 0.000000 3.431367 4.883637 7.884550 9.835835 2.121102 3.392124 1.106342 2.665144 3.855693 2.172005 4.011461 4.909553 6.145946 7.381625 6.322773 8.465364 7.561417 8.547399 7.604572 10.272154 3.757925 4.227087 0.000000 2.765360 5.592776 8.303304 9.349381 2.166343 2.747575 1.119701 2.772974 3.304239 2.175155 4.270560 5.265727 6.185910 7.519820 5.950257 8.384598 7.013116 8.168421 8.280942 9.537716 2.581128 3.766719 1.800906 0.000000 4.574605 3.522742 5.789373 6.763724 2.163856 2.727568 2.842368 1.121644 4.174781 4.249991 2.199756 2.863094 3.528612 4.876368 3.286692 5.700961 4.426680 5.521003 5.968369 7.110079 2.559967 3.022618 3.184959 2.699257 0.000000 4.830074 2.686451 5.601259 7.745805 2.103887 3.408365 2.577038 1.105347 4.580946 4.006929 2.154745 2.661968 3.906682 5.088462 4.293364 6.207577 5.580731 6.417058 5.439991 8.351789 3.729510 3.746469 2.302965 2.948798 1.793146 0.000000 2.122323 6.636770 9.061081 10.513941 2.754070 2.175895 3.281038 4.116029 1.111497 2.678370 4.516593 6.043704 7.008698 8.395676 6.846970 9.399060 8.039537 9.255345 8.587749 10.724257 3.098631 2.470062 4.075500 3.994625 4.710038 4.778700 0.000000 2.061320 7.472313 9.665850 10.284366 3.442077 2.191920 3.847925 4.657673 1.102690 3.331814 5.174627 6.669522 7.348970 8.777144 6.830860 9.566839 7.813126 9.155644 9.434453 10.245831 2.483503 2.547406 4.888248 4.089305 4.847765 5.514981 1.810471 0.000000 2.063040 7.303429 10.224644 11.695369 3.442764 3.852633 2.191641 4.638251 3.331574 1.102522 5.926102 7.120637 8.245510 9.593543 8.140005 10.592307 9.293746 10.464835 9.927470 11.898571 4.102331 4.888892 2.557238 2.480766 4.961195 4.690475 3.664659 4.112538 0.000000 2.123071 6.517391 9.416528 11.359285 2.749096 3.276230 2.176679 4.097077 2.675737 1.111282 5.035126 6.339520 7.578208 8.910095 7.652561 10.031843 8.929792 10.048304 8.909943 11.698448 3.996197 4.064668 2.483274 3.096106 4.774772 4.211423 2.467842 3.663953 1.810620 0.000000 5.321483 3.321908 4.927904 6.350429 2.866514 2.899913 4.291424 2.212211 4.253257 5.285206 1.102681 2.201171 2.722455 4.093496 2.686061 5.049278 3.997754 5.023242 4.800900 6.838849 3.297789 2.217905 4.709004 4.640594 2.550676 3.090820 4.371185 4.763023 6.288721 5.401334 0.000000 5.348743 2.615478 4.935483 7.540771 2.666164 3.389136 3.966405 2.148470 4.463764 4.905475 1.105967 2.137947 3.384318 4.553396 3.976763 5.806837 5.368637 6.151584 4.364510 8.245617 4.136502 2.999921 4.033617 4.654599 3.086031 2.493363 4.249881 5.260548 5.896164 4.719231 1.785123 0.000000 6.338865 3.870824 4.690299 4.631720 4.081649 3.964354 5.194209 3.066566 5.462636 6.399032 2.586162 2.675277 2.174823 3.438274 1.094627 3.891474 2.145982 3.411835 5.188470 4.937013 3.728538 3.521919 5.638774 5.090904 2.553177 3.847850 5.921231 5.784391 7.245775 6.813134 2.101661 3.632450 0.000000 11.069802 5.077570 2.497652 2.572306 8.375508 8.712415 9.411790 6.996778 10.205071 10.798043 6.063114 4.749369 3.460771 2.164421 3.889245 1.092643 3.443395 2.171367 3.891054 4.035916 8.647031 8.173571 9.406430 9.401457 6.734098 7.125489 10.424969 10.639747 11.600594 11.017371 6.066511 6.700481 4.983712 0.000000 8.417396 5.713973 5.324426 2.796599 6.452615 6.152661 7.425949 5.437073 7.574061 8.627621 4.989168 4.653036 3.471492 3.944197 2.165477 3.453300 1.092881 2.202699 6.300043 2.598781 5.656049 5.697164 7.889698 7.100762 4.705761 6.106090 8.145869 7.674312 9.389209 9.155589 4.453287 6.002977 2.461613 4.359663 0.000000 10.652444 3.837015 2.047524 6.536822 7.807174 8.530466 8.890244 6.655828 9.767107 10.073195 5.440975 4.217002 4.121893 3.311056 5.453821 4.244010 6.078171 5.559117 1.101134 7.899069 8.980102 7.964286 8.604404 9.351321 7.066815 6.480833 9.553304 10.452520 10.939625 9.870213 5.843410 5.352193 6.225955 4.192050 7.154853 0.000000 9.136732 2.140362 2.120782 6.658154 6.259415 7.161569 7.222009 5.094436 8.393972 8.439568 4.078827 2.851661 3.287871 3.004397 4.714815 4.300392 5.642006 5.459587 1.101153 7.911440 7.627647 6.760991 6.855264 7.696771 5.583502 4.772801 8.217429 9.178764 9.251430 8.261031 4.738623 3.979194 5.297340 4.611712 6.694483 1.820377 0.000000 9.107740 2.986878 2.132536 6.090170 6.339811 6.906821 7.564142 5.291340 8.120265 8.673590 3.905071 2.930825 2.941755 2.690792 4.197497 3.871947 5.046903 4.908538 1.106952 7.274879 7.394708 6.254106 7.443238 8.055392 5.752363 5.341582 7.907998 8.746066 9.613380 8.485891 4.161279 3.810068 4.804815 4.250914 6.057954 1.809858 1.803674 0.000000 10.688856 7.611132 6.324782 2.134564 8.789080 8.406742 9.810008 7.772417 9.764723 10.980974 7.143087 6.628553 5.233561 5.136439 4.221914 4.081664 2.876379 2.779004 7.460855 1.106830 7.919333 7.836098 10.270837 9.483860 7.088797 8.411097 10.298854 9.746601 11.757473 11.485011 6.544141 8.068834 4.742070 4.516141 2.392871 8.073321 8.105236 7.256963 0.000000 10.530805 7.373093 6.362879 2.133889 8.607842 8.396219 9.413817 7.492212 9.818710 10.691865 7.159200 6.535369 5.223323 5.148299 4.222718 4.095066 2.882575 2.780385 7.639073 1.106794 7.783875 8.039760 9.788080 8.940981 6.653892 7.987745 10.459000 9.899376 11.345337 11.300867 6.764815 8.186088 4.727654 4.549264 2.396454 8.319808 8.103110 7.641855 1.811094 0.000000 12.088485 8.382939 6.737748 2.048247 10.063202 9.844102 10.982745 8.911148 11.263339 12.258649 8.350640 7.589902 6.148602 5.721500 5.354658 4.418733 3.962341 3.325318 8.057085 1.099497 9.323345 9.356796 11.330047 10.593828 8.179887 9.393108 11.818926 11.319054 12.971597 12.792389 7.915678 9.293585 6.032312 4.497098 3.692834 8.542322 8.703915 8.076390 1.804242 1.804078 0.000000 C15H21NO4 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 0 258.16479999999984 AuxInfo=1/0/N:20,19,17,15,11,8,6,7,9,10,16,18,13,12,14,5,2,4,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OO1OONCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s8;s2s11;s12;s3s13;s13;s14;s15;s4s16s17;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5530055 0.1333290 0.1124937 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= 13203 NPrTT= 66913 LenC2= 11008 LenP2D= 34587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.37D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 233 233 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.273642152379 -938.371683074598 -0.098040922218 -938.442246378136 -0.070563303539 -937.317788977644 1.124457400492 -938.453923170397 -1.136134192753 -938.566198899322 -0.112275728924 -938.573447195764 -0.007248296442 -938.574501772413 -0.001054576649 -938.574736912081 -0.000235139668 -938.574750749133 -0.000013837052 -938.574640973842 0.000109775292 -938.574642800340 -0.000001826498 -938.574641747520 0.000001052820 -938.574644031830 -0.000002284311 -938.574644181038 -0.000000149208 -938.574644182686 -0.000000001647 -938.574644182753 -0.000000000067 -938.574644182749 0.000000000004 -938.574644182776 -0.000000000026 -938.574644183 19 9.340759603513e+02 -5.232962219170e+03 1.839296721059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652528 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= 720000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.21D+02 1.05D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.55D+02 2.57D+00. 123 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.89D-01 6.73D-02. 123 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.72D-04 2.11D-03. 72 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 3.51D-08 1.47D-05. 5 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.90D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.22D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 571 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.888 22.763 212.661 0.517 -2.787 123.440 388.497 52.504 422.246 3.196 -19.332 206.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4112.700S 2017-11-15T16:17:59.000+01:00 -18.80588 -18.79279 -18.75786 -18.74735 -13.99632 -9.98768 -9.98138 -9.98073 -9.96109 -9.93981 -9.93848 -9.93819 -9.92721 -9.92637 -9.92402 -9.92355 -9.92214 -9.91642 -9.90672 -9.90374 -0.98223 -0.96900 -0.94098 -0.93146 -0.84245 -0.78823 -0.71814 -0.69935 -0.69716 -0.69547 -0.65758 -0.62957 -0.62810 -0.58711 -0.57240 -0.56303 -0.54151 -0.50447 -0.50362 -0.48677 -0.45686 -0.45149 -0.44537 -0.43702 -0.42423 -0.42127 -0.41876 -0.41057 -0.40643 -0.40267 -0.39521 -0.39011 -0.38328 -0.37369 -0.36586 -0.36109 -0.35366 -0.35172 -0.34416 -0.34149 -0.33501 -0.32448 -0.31545 -0.30843 -0.29956 -0.29765 -0.29194 -0.27367 -0.26455 -0.25606 -0.20838 -0.20430 -0.20238 -0.19838 -0.17224 -0.08588 -0.04454 -0.00919 0.03118 0.04759 0.05215 0.06604 0.08019 0.08320 0.09093 0.09659 0.09999 0.10294 0.11358 0.12059 0.12745 0.13378 0.13623 0.13931 0.14404 0.15004 0.15404 0.15802 0.15935 0.16481 0.16957 0.17046 0.17723 0.18406 0.18846 0.18962 0.19179 0.20096 0.20446 0.20817 0.21114 0.21502 0.22208 0.22479 0.23223 0.23988 0.24652 0.24985 0.25902 0.26873 0.27767 0.28384 0.28802 0.29653 0.30203 0.30985 0.31642 0.31686 0.32424 0.32934 0.33120 0.33670 0.34631 0.35465 0.36150 0.36496 0.36820 0.37445 0.37808 0.38785 0.39718 0.40031 0.40447 0.41294 0.42199 0.42386 0.43415 0.44049 0.44803 0.45139 0.45623 0.46725 0.48084 0.49531 0.51401 0.52650 0.54531 0.55145 0.55722 0.59274 0.60181 0.61764 0.62411 0.64564 0.66065 0.70230 0.70979 0.72691 0.74785 0.75683 0.76921 0.79437 0.80424 0.82486 0.84134 0.84558 0.85586 0.87484 0.88260 0.88918 0.90002 0.90381 0.91093 0.92801 0.93267 0.95163 0.96953 0.98346 0.99699 1.01379 1.01575 1.02294 1.04063 1.04122 1.05073 1.07331 1.07522 1.08875 1.09146 1.10683 1.10875 1.12259 1.12967 1.13734 1.15413 1.16442 1.18369 1.19095 1.20776 1.24049 1.25283 1.28261 1.30299 1.34592 1.40113 1.44405 1.48801 1.54111 1.70363 1.70805 1.74832 1.79169 22.29649 22.46575 22.49893 22.50682 22.52885 22.55034 22.56004 22.56565 22.58846 22.61487 22.64897 22.65858 22.68670 22.70609 22.77533 31.53849 41.52350 41.53890 41.55636 41.56881 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 O O O O N 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 -0.246500 -0.234931 -0.261753 -0.256124 -0.083362 -0.329130 -0.346569 -0.353697 -0.324889 -0.319118 -0.535906 0.109683 0.167009 0.252371 -0.323287 -0.517149 -0.413966 0.361593 -0.526395 -0.535570 0.186980 0.206994 0.217096 0.190628 0.186911 0.251780 0.193219 0.213572 0.214698 0.194519 0.230339 0.251292 0.233043 0.279985 0.245049 0.229836 0.284077 0.209411 0.223347 0.225098 0.249815 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 O O N C C C C C C C C C C C C C C C -0.246500 -0.234931 -0.261753 -0.256124 -0.083362 0.064844 0.061155 0.084994 0.081902 0.090099 -0.054275 0.109683 0.167009 0.252371 -0.090244 -0.237164 -0.168917 0.361593 0.196929 0.162690 0.00000 -4.21748547e-01 -1.26257333e+00 7.39063407e-01 2.44888413e+02 2.27629774e+01 2.12660856e+02 5.17050959e-01 -2.78716498e+00 1.23439744e+02 -3.5226 -0.0004 0.0002 0.0008 0.1177 7.5485 15.7378 23.4752 39.4150 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4946 23.2919 39.0599 67.1703 68.7540 92.1680 104.7473 130.4231 144.2495 174.9794 183.7579 193.6151 213.8880 224.3998 237.8567 256.0340 274.5211 289.9931 310.4115 318.8679 358.1651 371.4224 394.5735 429.5686 458.4749 459.8327 470.9129 515.8179 546.8394 585.6715 603.3771 634.0477 656.1073 697.0691 709.2897 745.9514 782.4793 798.5478 800.7516 815.7262 839.4579 861.6989 879.5581 899.8001 931.7706 973.0617 987.5897 998.7877 1012.4423 1026.2509 1034.7551 1049.7815 1055.0163 1087.1502 1101.6116 1110.0180 1112.7051 1127.3386 1128.0183 1145.9309 1146.3979 1160.6710 1185.4989 1188.1209 1194.8729 1238.5502 1241.7739 1248.8327 1264.8568 1278.9509 1287.5496 1295.9518 1299.2012 1326.3314 1341.3455 1356.3069 1370.3436 1375.2565 1383.3995 1413.9860 1432.6785 1442.4925 1443.6547 1446.3125 1448.5887 1451.4739 1456.4693 1466.1389 1468.4571 1471.2233 1473.9905 1480.4257 1490.4764 1533.9867 1569.4748 1623.6792 2838.4566 2849.7403 2868.1961 2954.9872 2959.6493 2966.4509 2977.2806 3014.0077 3029.0737 3032.0035 3037.0015 3057.2700 3079.5024 3081.2306 3083.7862 3087.7904 3122.3433 3130.0436 3145.6809 3175.0371 3184.8466 5.3043 3.0709 4.6618 3.8578 3.9391 3.7456 3.7410 3.6236 4.2159 3.0092 1.5535 2.9486 1.2852 4.9678 1.7827 2.9912 3.0522 3.3055 2.3137 3.8417 4.1751 3.4122 2.1093 5.9284 3.4333 3.3469 3.0223 5.0137 5.1317 2.1530 3.9154 3.9672 3.8095 5.7061 4.2590 3.1248 2.1221 1.6339 1.8528 3.5215 1.6076 5.8480 1.6475 2.4162 1.3526 6.1270 4.1173 3.0119 2.7200 2.2670 3.0434 2.4486 1.8133 3.8218 2.1019 1.2585 1.2610 2.4499 1.8056 1.9990 1.6800 1.4996 1.6083 1.0944 1.5477 1.6134 1.5825 2.2112 1.3157 1.7458 1.3606 1.4354 1.5474 1.2847 1.2352 1.4038 1.2715 3.3958 1.4264 3.6107 1.2329 1.0819 1.2830 1.0823 1.0954 1.1927 1.0961 1.2297 1.0504 1.0664 1.0910 1.2431 1.6753 6.0559 8.0002 6.7673 1.0706 1.0701 1.0690 1.0664 1.0664 1.0327 1.0327 1.0597 1.0885 1.0895 1.0876 1.1043 1.0966 1.1022 1.0980 1.0990 1.1053 1.0998 1.0872 1.0950 1.0922 0.0008 0.0010 0.0042 0.0103 0.0110 0.0187 0.0242 0.0363 0.0517 0.0543 0.0309 0.0651 0.0346 0.1474 0.0594 0.1155 0.1355 0.1638 0.1314 0.2301 0.3156 0.2773 0.1935 0.6445 0.4252 0.4170 0.3949 0.7860 0.9041 0.4351 0.8398 0.9397 0.9662 1.6336 1.2624 1.0244 0.7655 0.6139 0.6999 1.3806 0.6675 2.5584 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