Gaussian 09 GINC-KIMIK2030 CBGUSER 000107620 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.1544999999998 0 1 AuxInfo=1/0/N:25,22,21,24,20,16,23,18,17,19,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/CRV:7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:47OOOOOOO1O1O1O1CCCCCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s2s7;s3s8;s4s9;s5;s17;s18;s6s10;s19;s23;s11;s12;s13;s14;s15;s16;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20088.inp" -scrdir="/scratch/" chk=000107620.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000107620 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 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 21 21 21 22 22 22 23 24 24 24 25 25 25 14 15 11 17 12 18 13 19 15 20 16 23 17 18 19 23 12 13 26 14 27 15 28 16 29 30 31 32 21 22 24 33 34 35 36 37 38 39 40 41 25 42 43 44 45 46 47 1.43 1.4319 1.4251 1.366 1.4251 1.3657 1.4287 1.3645 1.4235 1.4203 1.4159 1.3701 1.2236 1.2235 1.2236 1.2236 1.5298 1.5296 1.0989 1.5339 1.0984 1.5278 1.0977 1.5261 1.0978 1.097 1.0968 1.096 1.4987 1.4987 1.4987 1.0934 1.0943 1.0943 1.0929 1.0938 1.0927 1.0928 1.0937 1.0929 1.4986 1.093 1.0937 1.0928 1.0929 1.0937 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 14 11 12 13 15 16 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 1 1 1 12 12 16 1 1 1 5 5 13 6 6 6 14 14 31 2 2 7 3 3 8 4 4 9 5 5 5 33 33 34 17 17 17 36 36 37 18 18 18 39 39 40 6 6 10 19 19 19 42 42 43 23 23 23 45 45 46 1 2 3 4 5 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 15 17 18 19 20 23 12 13 26 13 26 26 11 14 27 14 27 27 11 15 28 15 28 28 12 16 29 16 29 29 5 13 30 13 30 30 14 31 32 31 32 32 7 21 21 8 22 22 9 24 24 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 10 25 25 42 43 44 43 44 44 45 46 47 46 47 47 114.0927 115.6837 115.6341 115.5375 111.4581 116.0239 110.4058 108.7877 109.7104 110.7959 107.1509 109.9783 109.5754 108.8678 110.5253 110.0796 108.566 109.219 109.953 107.6555 110.298 111.0385 107.5789 110.3326 111.1922 107.3238 109.0857 111.5084 110.2425 107.3532 112.4276 110.6556 106.1467 109.7437 109.1781 108.5528 108.5543 108.7456 110.0846 109.4581 110.7787 109.1867 126.1753 109.7677 124.057 126.2203 109.7215 124.0582 126.3174 109.6309 124.0517 108.2398 110.6042 110.8398 108.3697 108.4565 110.247 109.7868 109.3831 109.7767 108.589 110.653 108.6209 109.7882 109.3626 109.8048 108.5935 110.6735 108.5856 125.8345 110.1059 124.0596 109.7966 109.3767 109.8008 108.5796 110.6531 108.6017 109.7822 109.3945 109.7711 108.6137 110.637 108.6116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 17 17 17 11 11 18 18 18 12 12 19 19 19 13 13 20 20 20 15 15 15 23 23 23 16 16 2 2 2 13 13 13 26 26 26 2 2 2 12 12 12 26 26 26 3 3 3 11 11 11 27 27 27 4 4 4 11 11 11 28 28 28 1 1 1 12 12 12 29 29 29 2 2 2 7 7 7 3 3 3 8 8 8 4 4 4 9 9 9 6 6 6 10 10 10 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 14 14 14 15 15 15 11 11 11 17 17 12 12 12 18 18 13 13 13 19 19 15 15 15 20 20 20 16 16 16 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 12 16 29 5 13 30 12 13 26 7 21 11 14 27 8 22 11 15 28 9 24 1 13 30 33 34 35 14 31 32 10 25 3 14 27 3 14 27 3 14 27 4 15 28 4 15 28 4 15 28 1 16 29 1 16 29 1 16 29 1 5 30 1 5 30 1 5 30 6 31 32 6 31 32 6 31 32 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 59.3205 -178.481 -62.4707 64.3844 -58.7192 -176.3095 149.7454 -88.4728 31.8738 0.0236 179.9811 89.4967 -150.0654 -30.1051 0.0111 179.9791 149.2118 -89.7004 30.7314 0.0065 179.9776 76.3848 -160.0019 -41.1368 -178.1118 63.3076 -59.2883 -179.9995 60.9898 -58.5888 0.0021 179.9683 -67.8103 172.492 52.9867 171.6019 51.9042 -67.6011 51.6225 -68.0752 172.4195 -54.6473 -173.6824 65.495 66.8968 -52.1383 -172.9609 -174.8282 66.1367 -54.6858 -174.7928 65.4671 -53.6774 -54.6663 -174.4063 66.4491 64.4409 -55.2992 -174.4437 -66.2051 169.1496 49.9 54.2005 -70.4448 170.3056 173.3849 48.7396 -70.51 -62.4739 56.0878 176.5425 59.5276 178.0892 -61.456 -179.6239 -61.0623 59.3924 60.5558 179.6146 -61.2937 -119.4856 -0.4268 118.6649 61.189 -179.7582 -60.7051 -118.8421 0.2107 119.2638 -60.8983 -179.9478 60.9733 119.0735 0.024 -119.0549 60.9251 -179.9818 -60.8979 -119.1079 -0.0148 119.0691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16397 LenP2D= 50067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.26D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00097 0.00401 0.00599 0.00661 0.00778 0.00813 0.00970 0.01056 0.01329 0.01344 0.01418 0.01448 0.01615 0.02141 0.02165 0.02523 0.02892 0.03316 0.03426 0.03660 0.04138 0.04252 0.04322 0.04562 0.04695 0.04905 0.05058 0.05359 0.05517 0.05555 0.06017 0.06353 0.06705 0.06986 0.07107 0.07217 0.07337 0.07362 0.07389 0.07447 0.07545 0.07625 0.07736 0.07830 0.08490 0.08948 0.10173 0.10268 0.10704 0.11625 0.12162 0.13962 0.15470 0.15763 0.15856 0.15986 0.16000 0.16000 0.16001 0.16007 0.16034 0.16052 0.16083 0.16230 0.16391 0.16440 0.16485 0.16562 0.16766 0.17130 0.18483 0.19819 0.20413 0.23158 0.23825 0.24739 0.24991 0.25001 0.25024 0.25061 0.25177 0.25326 0.25401 0.26520 0.26839 0.28291 0.28543 0.29189 0.29514 0.30751 0.31498 0.32476 0.32525 0.32732 0.33416 0.33792 0.33834 0.33927 0.34002 0.34034 0.34045 0.34178 0.34303 0.34320 0.34376 0.34388 0.34412 0.34427 0.34438 0.34480 0.34480 0.34497 0.34499 0.34507 0.34527 0.34684 0.35167 0.37732 0.38873 0.40588 0.40960 0.41706 0.41908 0.42224 0.42573 0.48986 0.50668 0.51531 0.52118 0.52311 0.88933 0.93616 0.93803 0.94310 RFO step: Lambda=-1.54782038D-07. 1 2 3 0.00126246 0.00000143 0.00000000 0.00000137 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.80550 2.76623 2.79902 2.65905 2.80184 2.66837 2.80686 2.65363 2.73590 2.78318 2.80599 2.66052 2.36207 2.36025 2.36410 2.36727 2.89623 2.90495 2.08957 2.92733 2.08390 2.92141 2.08363 2.88396 2.09883 2.08894 2.08347 2.08530 2.85550 2.85005 2.85346 2.07885 2.09327 2.09004 2.08239 2.07793 2.08826 2.07936 2.07991 2.09031 2.84869 2.08740 2.07742 2.08381 2.07918 2.07995 2.09010 1.96425 2.03364 2.05198 2.03321 1.97911 2.03972 1.87238 1.93698 1.90711 1.92552 1.94255 1.87987 1.89855 1.85899 1.91959 1.91063 1.93109 1.94318 1.86367 1.89860 1.91663 1.92199 1.95366 1.90822 1.92153 1.87947 1.89233 1.99182 1.89500 1.88116 1.96205 1.94832 1.82006 1.84041 1.95385 1.94222 1.93864 1.86098 1.89721 1.90635 1.92976 1.92988 2.14698 1.92055 2.21554 2.15162 1.92240 2.20825 2.14350 1.92158 2.21805 1.84497 1.92750 1.93893 1.91609 1.92409 1.91145 1.93128 1.91516 1.91114 1.93007 1.87372 1.90177 1.94522 1.91842 1.88116 1.93348 1.89464 1.88914 2.14811 1.92817 2.20636 1.91358 1.91573 1.92724 1.90999 1.87124 1.92553 1.94245 1.91948 1.87760 1.93491 1.89550 1.89214 1.02625 -3.07544 -1.04450 1.06399 -1.00013 -3.09895 2.66297 -1.51555 0.55496 0.01301 3.13904 2.00954 -2.21581 -0.10797 -0.03689 3.06130 2.78758 -1.42178 0.66595 0.01613 -3.13575 1.24916 -2.90734 -0.79282 -3.13496 1.07673 -1.04782 -2.13998 2.06791 -0.01301 -0.04918 3.05917 -1.15094 3.10738 0.95951 3.02032 0.99546 -1.15241 0.93449 -1.09037 3.04495 -0.97609 -3.03461 1.12193 1.09683 -0.96170 -3.08833 -3.06296 1.16170 -0.96493 -3.06287 1.10469 -0.99376 -1.01302 -3.12864 1.05609 1.12767 -0.98796 -3.08641 -1.08089 3.06675 0.94468 0.95596 -1.17959 2.98152 3.10934 0.97379 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0.00002 -0.00002 0.00003 0.00004 0.00004 -0.00003 -0.00005 -0.00004 0.00006 0.00001 -0.00005 0.00007 0.00002 -0.00012 0.00006 -0.00003 -0.00005 -0.00004 0.00010 -0.00004 -0.00002 0.00009 -0.00007 -0.00004 -0.00001 0.00006 -0.00010 0.00000 0.00009 0.00001 -0.00003 0.00012 -0.00003 -0.00008 0.00002 -0.00014 -0.00016 -0.00011 0.00003 0.00006 0.00003 0.00028 0.00028 0.00023 -0.00003 -0.00014 0.00068 0.00068 0.00076 -0.00018 -0.00027 -0.00014 -0.00015 -0.00024 0.00019 -0.00010 0.00002 0.00005 -0.00008 0.00021 0.00020 0.00019 -0.00030 -0.00025 -0.00033 -0.00019 -0.00012 -0.00003 -0.00001 -0.00008 -0.00006 -0.00005 -0.00012 -0.00001 0.00000 -0.00006 -0.00008 -0.00006 0.00000 -0.00006 -0.00004 0.00002 -0.00006 -0.00003 0.00003 0.00014 0.00016 0.00014 0.00012 0.00014 0.00012 0.00012 0.00013 0.00011 0.00005 0.00003 0.00016 0.00006 0.00004 0.00018 0.00008 0.00006 0.00019 0.00051 0.00038 0.00048 0.00056 0.00043 0.00052 0.00051 0.00038 0.00048 -0.00191 -0.00178 -0.00195 -0.00202 -0.00189 -0.00206 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0.00006 0.00007 -0.00005 -0.00007 -0.00004 0.00003 0.00002 -0.00013 0.00011 0.00011 -0.00015 0.00008 0.00003 -0.00016 0.00024 -0.00004 -0.00017 0.00011 0.00030 -0.00041 -0.00014 -0.00002 0.00003 -0.00011 0.00010 0.00014 0.00015 -0.00024 -0.00003 0.00004 0.00019 -0.00011 -0.00075 -0.00061 -0.00083 0.00030 0.00037 0.00027 0.00072 0.00070 0.00082 -0.00032 -0.00017 0.00036 0.00050 0.00058 -0.00025 -0.00039 -0.00073 -0.00084 -0.00096 0.00014 0.00015 0.00018 0.00031 0.00019 0.00033 0.00034 0.00030 0.00037 0.00059 0.00065 0.00000 0.00000 -0.00008 -0.00007 -0.00016 -0.00013 -0.00013 -0.00022 -0.00010 -0.00010 -0.00019 -0.00010 0.00000 0.00009 -0.00021 -0.00011 -0.00002 -0.00026 -0.00016 -0.00007 0.00060 0.00070 0.00064 0.00063 0.00073 0.00066 0.00056 0.00066 0.00060 0.00011 0.00012 0.00024 0.00011 0.00012 0.00024 0.00014 0.00015 0.00028 -0.00058 -0.00077 -0.00069 -0.00040 -0.00059 -0.00052 -0.00033 -0.00052 -0.00045 -0.00296 -0.00279 -0.00304 -0.00280 -0.00263 -0.00287 -0.00274 -0.00236 -0.00264 -0.00290 -0.00252 -0.00280 -0.00268 -0.00244 -0.00262 -0.00267 -0.00243 -0.00262 -0.00005 -0.00006 -0.00035 -0.00003 -0.00005 -0.00033 2.80569 2.76596 2.79891 2.65910 2.80167 2.66885 2.80676 2.65368 2.73601 2.78303 2.80610 2.66003 2.36207 2.36013 2.36408 2.36746 2.89635 2.90490 2.08958 2.92717 2.08391 2.92143 2.08363 2.88395 2.09885 2.08898 2.08346 2.08530 2.85553 2.84993 2.85353 2.07886 2.09329 2.09007 2.08235 2.07794 2.08827 2.07931 2.07990 2.09037 2.84879 2.08742 2.07743 2.08377 2.07916 2.07996 2.09007 1.96442 2.03370 2.05183 2.03321 1.97923 2.03976 1.87223 1.93710 1.90718 1.92553 1.94250 1.87986 1.89854 1.85891 1.91962 1.91079 1.93090 1.94326 1.86375 1.89852 1.91668 1.92189 1.95379 1.90814 1.92175 1.87918 1.89226 1.99198 1.89499 1.88113 1.96204 1.94851 1.82008 1.84026 1.95383 1.94221 1.93875 1.86085 1.89713 1.90617 1.92998 1.92993 2.14693 1.92053 2.21560 2.15150 1.92221 2.20855 2.14349 1.92153 2.21812 1.84500 1.92756 1.93900 1.91605 1.92401 1.91141 1.93131 1.91518 1.91101 1.93018 1.87383 1.90162 1.94530 1.91845 1.88100 1.93372 1.89460 1.88897 2.14822 1.92847 2.20596 1.91344 1.91571 1.92727 1.90987 1.87134 1.92567 1.94261 1.91923 1.87757 1.93495 1.89569 1.89203 1.02550 -3.07605 -1.04533 1.06428 -0.99975 -3.09868 2.66368 -1.51485 0.55577 0.01268 3.13887 2.00990 -2.21531 -0.10739 -0.03713 3.06091 2.78686 -1.42263 0.66499 0.01628 -3.13560 1.24934 -2.90703 -0.79264 -3.13463 1.07707 -1.04752 -2.13961 2.06850 -0.01236 -0.04919 3.05917 -1.15102 3.10731 0.95935 3.02019 0.99534 -1.15262 0.93439 -1.09046 3.04476 -0.97619 -3.03461 1.12203 1.09662 -0.96180 -3.08835 -3.06322 1.16154 -0.96500 -3.06227 1.10539 -0.99312 -1.01239 -3.12792 1.05676 1.12823 -0.98730 -3.08581 -1.08078 3.06687 0.94492 0.95606 -1.17947 2.98176 3.10948 0.97395 -1.14800 -1.33084 0.71680 2.84435 0.80810 2.85574 -1.29989 2.91435 -1.32120 0.80635 0.75465 2.88939 -1.30743 -2.40311 -0.26837 1.81800 0.49738 2.64833 -1.57978 -2.68954 -0.53859 1.51649 -1.18572 2.99914 0.87237 1.94504 -0.15329 -2.28006 0.48969 2.64090 -1.58510 -2.68650 -0.53529 1.52190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000018 0.007410 0.001262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.069668e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 21 21 21 22 22 22 23 24 24 24 25 25 25 14 15 11 17 12 18 13 19 15 20 16 23 17 18 19 23 12 13 26 14 27 15 28 16 29 30 31 32 21 22 24 33 34 35 36 37 38 39 40 41 25 42 43 44 45 46 47 1.4846 1.4638 1.4812 1.4071 1.4827 1.412 1.4853 1.4042 1.4478 1.4728 1.4849 1.4079 1.25 1.249 1.251 1.2527 1.5326 1.5372 1.1058 1.5491 1.1027 1.5459 1.1026 1.5261 1.1107 1.1054 1.1025 1.1035 1.5111 1.5082 1.51 1.1001 1.1077 1.106 1.102 1.0996 1.1051 1.1003 1.1006 1.1061 1.5075 1.1046 1.0993 1.1027 1.1003 1.1007 1.106 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 14 11 12 13 15 16 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 1 1 1 12 12 16 1 1 1 5 5 13 6 6 6 14 14 31 2 2 7 3 3 8 4 4 9 5 5 5 33 33 34 17 17 17 36 36 37 18 18 18 39 39 40 6 6 10 19 19 19 42 42 43 23 23 23 45 45 46 1 2 3 4 5 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 15 17 18 19 20 23 12 13 26 13 26 26 11 14 27 14 27 27 11 15 28 15 28 28 12 16 29 16 29 29 5 13 30 13 30 30 14 31 32 31 32 32 7 21 21 8 22 22 9 24 24 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 10 25 25 42 43 44 43 44 44 45 46 47 46 47 47 112.5432 116.5192 117.5699 116.4942 113.3948 116.8674 107.2796 110.9809 109.2691 110.3243 111.2999 107.7087 108.7791 106.5122 109.9844 109.4708 110.6431 111.3359 106.7803 108.7815 109.8151 110.1221 111.9366 109.3331 110.0953 107.6855 108.4223 114.1231 108.5755 107.7825 112.4175 111.6307 104.2819 105.448 111.9474 111.2808 111.0759 106.6261 108.7019 109.2256 110.5673 110.5742 123.0128 110.0393 126.9411 123.2786 110.1451 126.5235 122.8135 110.0984 127.0851 105.7089 110.4374 111.0925 109.7841 110.242 109.5182 110.6543 109.7304 109.5002 110.5847 107.3563 108.9636 111.453 109.9171 107.7824 110.7803 108.5549 108.2399 123.0779 110.4758 126.4154 109.6401 109.7632 110.4228 109.4342 107.2141 110.3245 111.2944 109.9778 107.5784 110.862 108.6044 108.4115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 14 14 14 17 17 17 11 11 18 18 18 12 12 19 19 19 13 13 20 20 20 15 15 15 23 23 23 16 16 2 2 2 13 13 13 26 26 26 2 2 2 12 12 12 26 26 26 3 3 3 11 11 11 27 27 27 4 4 4 11 11 11 28 28 28 1 1 1 12 12 12 29 29 29 2 2 2 7 7 7 3 3 3 8 8 8 4 4 4 9 9 9 6 6 6 10 10 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 14 14 14 15 15 15 11 11 11 17 17 12 12 12 18 18 13 13 13 19 19 15 15 15 20 20 20 16 16 16 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 12 16 29 5 13 30 12 13 26 7 21 11 14 27 8 22 11 15 28 9 24 1 13 30 33 34 35 14 31 32 10 25 3 14 27 3 14 27 3 14 27 4 15 28 4 15 28 4 15 28 1 16 29 1 16 29 1 16 29 1 5 30 1 5 30 1 5 30 6 31 32 6 31 32 6 31 32 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 58.7999 -176.2099 -59.8456 60.9621 -57.3031 -177.5569 152.5767 -86.8346 31.7967 0.7453 179.8535 115.1381 -126.9568 -6.1861 -2.1135 175.3995 159.7167 -81.4623 38.1559 0.9244 -179.6651 71.5714 -166.5782 -45.4255 -179.6201 61.6922 -60.0357 -122.6118 118.4823 -0.7455 -2.8179 175.2774 -65.9443 178.0398 54.976 173.0518 57.0359 -66.028 53.5426 -62.4733 174.4628 -55.9259 -173.8706 64.2821 62.8436 -55.1012 -176.9485 -175.4946 66.5606 -55.2867 -175.4896 63.2942 -56.9382 -58.0418 -179.2581 60.5096 64.6105 -56.6057 -176.8381 -61.9302 175.7121 54.1262 54.7722 -67.5854 170.8287 178.1519 55.7943 -65.7916 -76.2185 41.1136 163.0089 46.3237 163.6558 -74.4489 166.999 -75.6689 46.2264 43.4081 165.7096 -74.736 -137.5276 -15.2261 104.3283 28.6546 151.873 -90.3636 -153.9327 -30.7144 87.049 -67.7831 171.9777 50.1332 111.5959 -8.6433 -130.4878 28.0601 151.316 -90.7994 -153.9232 -30.6672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1544999999998 AuxInfo=1/0/N:25,22,21,24,20,16,23,18,17,19,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/CRV:7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:47OOOOOOO1O1O1O1CCCCCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s2s7;s3s8;s4s9;s5;s17;s18;s6s10;s19;s23;s11;s12;s13;s14;s15;s16;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.149297 0.000000 3.672383 2.915997 0.000000 2.873872 2.767395 4.312041 0.000000 2.373193 4.317760 4.521634 3.632545 0.000000 2.782698 5.075617 3.517217 4.319953 5.044321 0.000000 5.354068 2.310051 4.382887 4.222058 4.383050 6.955092 0.000000 5.024422 2.843801 2.310164 4.445215 6.158401 4.265576 4.863607 0.000000 4.386639 4.347445 6.381204 2.310146 4.171661 6.395833 4.812005 6.589237 0.000000 4.756777 7.186302 5.038968 6.626131 6.879656 2.310228 9.009308 5.817550 8.649248 0.000000 2.874470 1.425090 2.414971 2.423362 3.015881 4.247211 2.722095 3.341281 4.118208 6.363543 0.000000 2.446196 2.427216 1.425115 2.982765 3.564162 2.888283 4.124159 2.721564 5.086592 4.894687 1.529786 0.000000 2.434731 2.403082 3.761803 1.428742 2.414572 4.483239 3.314959 4.526387 2.722076 6.725791 1.529642 2.518265 0.000000 1.430023 3.767568 2.407860 3.494658 2.915049 2.389300 5.077181 4.122958 5.350037 4.221576 2.510877 1.533939 2.887171 0.000000 1.431875 3.756978 4.172133 2.387397 1.423540 4.117978 4.482333 5.430317 3.323073 6.177095 2.520323 2.906265 1.527828 2.401451 0.000000 2.381942 4.945391 2.961257 4.571492 4.268857 1.415856 6.483880 4.456949 6.544803 2.722102 3.872776 2.529529 4.277512 1.526103 3.705972 0.000000 5.181026 1.366021 3.893222 3.696518 4.765899 6.389968 1.223584 3.869904 4.671145 8.473503 2.363114 3.622940 3.133133 4.843094 4.509617 6.128486 0.000000 4.762161 3.033583 1.365740 4.799783 5.725785 4.120396 4.725630 1.223480 6.934614 5.507874 3.155297 2.362257 4.536359 3.609845 5.231387 3.937808 3.967881 0.000000 3.861732 3.777179 5.660950 1.364513 4.276632 5.457249 4.827233 5.649899 1.223597 7.725536 3.615400 4.340029 2.363070 4.731667 3.125520 5.787898 4.407755 6.102539 0.000000 2.978712 5.718940 5.674841 4.681914 1.420348 5.614624 5.729594 7.416257 4.898295 7.186757 4.396366 4.733758 3.665486 3.739296 2.350144 4.798878 6.173289 6.943905 5.131602 0.000000 6.446940 2.344561 4.832473 4.578771 6.227555 7.315600 2.407742 4.102398 5.447571 9.360068 3.669348 4.713154 4.379006 6.087217 5.845940 7.238651 1.498714 4.493744 5.117244 7.630033 0.000000 5.987884 4.251632 2.343693 6.262651 6.769896 5.187718 5.518406 2.407687 8.340318 6.113673 4.400698 3.668368 5.868647 4.690149 6.484572 4.832586 4.898599 1.498737 7.562307 7.940924 5.285464 0.000000 4.049854 6.321657 4.546700 5.572437 6.322591 1.370095 8.267304 5.070249 7.618397 1.223564 5.579952 4.163898 5.840447 3.665304 5.427781 2.363053 7.652613 4.957277 6.636176 6.756132 8.486411 5.816706 0.000000 4.766367 4.646779 6.427654 2.341371 5.639407 5.735914 6.016135 5.974214 2.407672 7.895246 4.703943 5.145599 3.669327 5.607660 4.362456 6.391844 5.386205 6.651689 1.498687 6.415308 5.795242 8.140163 6.719227 0.000000 4.869945 6.762507 5.451713 5.756224 7.228596 2.352581 8.885544 5.387301 7.737596 2.407662 6.242098 4.946454 6.360554 4.723727 6.129413 3.669131 8.127991 5.599419 6.651983 7.706090 8.777280 6.557787 1.498614 6.397190 0.000000 3.293898 2.072423 2.567097 3.370155 2.755501 4.875270 2.372011 3.961104 4.717690 6.821538 1.098943 2.130592 2.167060 2.777635 2.815779 4.199025 2.474694 3.483111 4.441998 4.139166 3.921848 4.447744 6.190041 5.662708 7.027571 0.000000 2.735005 2.615538 2.082121 2.703055 4.292537 2.506923 4.696789 2.368507 4.991051 4.638422 2.148685 1.098432 2.804168 2.160744 3.323574 2.728047 3.964528 2.479527 4.038746 5.401285 4.810604 3.930302 3.713012 4.545571 4.203927 3.034865 0.000000 3.379872 2.669676 4.531459 2.081923 2.597775 5.577982 2.806859 5.232909 2.371197 7.807700 2.135186 3.448412 1.097711 3.853050 2.169036 5.305151 2.904380 5.251230 2.479122 3.819164 4.145507 6.502056 6.936864 3.928714 7.441835 2.432038 3.803719 0.000000 2.068032 4.144323 2.621610 4.230734 2.607740 3.319816 4.992935 4.712096 5.842743 4.804225 2.809145 2.173337 3.300105 1.097794 2.676716 2.129207 4.996684 3.972010 5.409254 3.356046 6.346756 4.807489 4.473224 6.449624 5.671685 2.627919 3.072543 4.067198 0.000000 2.031593 4.530278 5.191988 2.539318 2.062987 4.619610 5.211672 6.256029 2.844468 6.643475 3.454351 3.857597 2.145754 3.308435 1.097013 4.411890 5.238094 6.184348 2.815161 2.462526 6.488255 7.495503 5.842484 3.980627 6.381067 3.832474 4.070689 2.554734 3.659445 0.000000 2.593754 5.852575 3.947932 5.193384 4.356650 2.050768 7.216726 5.552500 6.947570 2.701984 4.659070 3.475277 4.843683 2.155701 3.946192 1.096775 6.982109 5.000089 6.293064 4.553690 8.173409 5.810500 2.639795 6.924482 4.006854 4.878488 3.728380 5.823585 2.458094 4.506938 0.000000 3.344428 5.174929 2.663372 5.325462 4.947210 2.066766 6.678740 4.248637 7.388638 2.686301 4.230523 2.797530 4.951171 2.171826 4.548883 1.095961 6.306641 3.533650 6.615023 5.549544 7.348161 4.134637 2.642429 7.219956 4.018379 4.427078 3.088610 5.938262 2.466298 5.364779 1.787213 0.000000 3.910139 6.280468 6.139261 5.593411 2.045738 6.442446 5.952381 8.030981 5.719917 7.880406 4.981492 5.386237 4.438991 4.422546 3.285939 5.470424 6.569328 7.442054 6.051411 1.093389 8.052962 8.293898 7.560345 7.397182 8.609129 4.498044 6.178855 4.446350 3.801606 3.502401 5.187632 6.083864 0.000000 3.472519 6.140751 6.473988 4.718476 2.075781 6.170080 6.113141 8.016847 4.459823 7.824638 4.921946 5.393253 3.890497 4.495323 2.645098 5.546059 6.550593 7.676768 4.873819 1.094314 7.947189 8.773504 7.301643 6.120257 8.099601 4.797681 5.924499 3.896651 4.292552 2.293606 5.294648 6.395000 1.774028 0.000000 2.686086 6.106419 5.612607 4.953769 2.078682 5.034030 6.436773 7.419687 5.477375 6.375496 4.715908 4.699418 4.094690 3.438337 2.616894 4.195236 6.746799 6.911014 5.519890 1.094345 8.191886 7.883838 6.048216 6.657514 7.060325 4.558738 5.304325 4.496540 3.104199 2.734276 3.750228 4.982130 1.775023 1.795547 0.000000 6.738957 2.615824 4.551404 5.094485 6.756566 7.220671 3.103864 3.524545 6.287033 9.113759 3.963688 4.707848 4.936403 6.177664 6.346615 7.169118 2.132980 3.943796 5.803711 8.176216 1.092923 4.550308 8.294125 6.367474 8.580574 4.223085 4.756745 4.898482 6.454749 7.078830 8.169166 7.133121 8.598773 8.594912 8.637007 0.000000 7.281316 3.281676 5.693423 5.437957 6.765626 8.326691 2.547016 5.110624 5.985726 10.367043 4.479815 5.635279 5.117091 6.942778 6.550668 8.161719 2.128499 5.401840 5.842588 8.140227 1.093757 6.033701 9.521438 6.585328 9.853649 4.537281 5.832427 4.691421 7.087570 7.169359 9.062340 8.253059 8.457197 8.429481 8.798308 1.775645 0.000000 6.520674 2.621273 5.325517 4.259207 6.482755 7.348330 3.099404 4.332473 4.977163 9.466421 3.967438 4.982004 4.381004 6.342784 5.904990 7.457722 2.132716 4.954843 4.592958 7.849634 1.092741 5.917065 8.495414 5.066170 8.614228 4.450571 4.869454 4.154288 6.752193 6.397979 8.388192 7.679288 8.383178 8.044939 8.398764 1.797506 1.775852 0.000000 6.249914 4.253008 2.619728 6.524700 6.643159 5.880299 5.055608 3.100462 8.437351 6.894710 4.402542 3.966264 5.926690 4.955323 6.565313 5.325254 4.625129 2.132955 7.791525 7.833937 5.065097 1.092839 6.628331 8.525283 7.466108 4.201378 4.454326 6.413645 4.861450 7.621021 6.241262 4.653610 8.060156 8.697038 7.883109 4.371419 5.658593 5.858349 0.000000 6.852278 4.733283 3.280780 6.819691 7.712006 5.859050 6.061854 2.546619 8.898448 6.712755 5.141399 4.478679 6.583044 5.616427 7.332810 5.700455 5.314903 2.128241 8.066246 8.924047 5.402638 1.093731 6.377783 8.503204 6.928851 5.291669 4.543544 7.188185 5.831938 8.303784 6.711440 5.017204 9.312830 9.713335 8.884037 4.512063 6.132595 5.977138 1.775606 0.000000 6.056546 5.051606 2.616260 6.766179 7.000540 4.948236 6.352150 3.102837 8.912686 5.485302 4.954040 3.963592 6.357810 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3.358421 1.105419 4.471072 5.404867 6.354972 2.879309 2.629560 6.692642 7.644005 6.285702 4.130688 6.942444 3.826028 4.122107 2.571136 3.679081 0.000000 2.518356 5.885781 4.031733 5.131600 4.374018 2.087395 7.277815 5.127581 6.686010 3.483009 4.659705 3.502734 4.831050 2.157023 3.915784 1.102526 7.070071 4.813075 6.128525 4.512410 8.253629 5.659722 3.145754 6.757968 4.368152 4.909832 3.753534 5.827970 2.573495 4.434494 0.000000 3.384591 5.313061 2.795617 5.447167 4.872606 2.115017 6.770489 4.000023 7.376018 2.257788 4.319017 2.961368 5.053030 2.174859 4.585777 1.103493 6.460446 3.415549 6.692772 5.354230 7.519252 3.980075 2.483952 7.320163 3.970353 4.476212 3.355263 6.052093 2.397928 5.402354 1.813383 0.000000 3.972812 6.195776 6.028937 5.721092 2.063162 6.655034 5.776184 8.075731 5.837602 8.044119 4.847069 5.315573 4.434087 4.392834 3.347035 5.429448 6.481234 7.428918 6.248933 1.100078 7.989029 8.204117 7.839130 7.651076 8.999601 4.250524 6.166749 4.451245 3.687859 3.644387 5.215160 5.850100 0.000000 3.501382 6.279284 6.489347 4.998343 2.129668 6.456115 6.174894 8.189487 4.647031 8.263782 4.950660 5.417194 4.020150 4.492509 2.731568 5.509544 6.714893 7.799826 5.191142 1.107709 8.163849 8.829289 7.791295 6.518906 8.739128 4.720551 6.008894 4.032520 4.206483 2.458475 5.183851 6.223298 1.806129 0.000000 2.750095 6.126342 5.525959 5.162664 2.136535 5.274850 6.387928 7.344537 5.574873 6.855461 4.657367 4.659396 4.175583 3.389459 2.728019 4.118100 6.784360 6.834718 5.745330 1.106003 8.258276 7.728263 6.535192 6.957178 7.657583 4.395312 5.342238 4.584155 2.960215 2.936581 3.675696 4.710388 1.809788 1.808012 0.000000 6.768398 2.550248 4.484963 5.018449 6.719867 7.103360 3.257078 4.298398 6.551702 7.454007 3.988103 4.652713 4.954330 6.149042 6.378683 7.145702 2.161548 4.330834 5.909292 8.185754 1.101953 4.968975 7.247648 6.370584 7.505300 4.321928 4.664463 5.006070 6.391302 7.151747 8.139985 7.228969 8.495646 8.718848 8.608960 0.000000 7.461701 3.325833 5.614759 5.655138 6.826251 8.388036 2.647487 5.938709 6.654031 8.907625 4.581880 5.660182 5.316104 7.000326 6.746021 8.212648 2.148088 5.790597 6.330700 8.255625 1.099591 6.352039 8.714678 7.016555 9.097217 4.615402 5.881018 4.992370 7.047077 7.454478 9.119013 8.333616 8.407222 8.710841 8.878037 1.809819 0.000000 6.778029 2.772556 5.457850 4.470389 6.549054 7.633940 3.085645 5.350269 5.462635 8.454652 4.144526 5.147138 4.567831 6.539334 6.106365 7.708423 2.149248 5.546294 4.982006 8.004524 1.105057 6.456203 8.027715 5.432878 8.187716 4.583971 5.069697 4.333009 6.849762 6.660728 8.587250 8.020954 8.381017 8.325551 8.571440 1.778194 1.794434 0.000000 6.160085 4.544907 2.483693 6.620560 6.605130 5.300088 5.591618 3.308540 8.745362 4.280212 4.602548 3.957840 6.105774 4.740691 6.610095 4.916720 5.104700 2.167783 8.011055 7.651128 5.581390 1.100348 4.928714 8.647560 5.872771 4.491379 4.440906 6.754876 4.622725 7.680395 5.916232 4.230081 7.796808 8.616159 7.537850 4.937932 6.070929 6.452134 0.000000 6.921356 4.970007 3.295752 6.933969 7.767655 5.467268 6.452838 2.681546 9.189922 4.209463 5.365596 4.579934 6.794322 5.594401 7.473578 5.572784 5.656555 2.148719 8.273384 8.900525 5.746197 1.100640 4.756867 8.608003 5.273739 5.581693 4.636193 7.506539 5.797916 8.463293 6.636219 4.990696 9.200859 9.780105 8.753639 4.849378 6.339557 6.454896 1.811499 0.000000 6.173236 5.415904 2.885164 6.924346 7.206960 4.456467 6.921092 2.951728 9.184145 2.829231 5.317063 4.201716 6.666142 4.748844 6.976168 4.376295 6.300628 2.125360 8.309015 8.123334 6.769162 1.106145 3.695236 8.736025 4.591112 5.453686 4.398653 7.512833 4.881199 7.964789 5.341689 3.579755 8.424879 9.061371 7.787320 6.041303 7.431436 7.474210 1.791353 1.788042 0.000000 4.502983 5.254029 6.378916 2.715039 5.905438 5.245959 6.871864 5.957620 3.128759 7.306342 5.051345 5.037464 4.108172 5.372939 4.489069 5.930583 6.252924 6.664548 2.149755 6.720064 6.790351 8.171013 6.164461 1.104606 5.856720 6.050776 4.289166 4.603651 6.318210 4.134095 6.205991 6.905690 7.731783 6.547439 6.793169 6.973611 7.793253 6.247771 8.675352 8.589683 8.547680 0.000000 5.663591 5.691777 7.465397 3.331816 6.462283 6.887485 6.868540 7.146411 2.640775 8.904404 5.710106 6.126846 4.589112 6.598808 5.202946 7.411266 6.350047 7.812060 2.147360 7.313392 6.733934 9.304330 7.818564 1.099322 7.541814 6.619715 5.514747 4.665996 7.405258 4.720593 7.705404 8.365696 8.243109 6.975339 7.626455 7.127202 7.609129 5.989498 9.702449 9.661710 9.829547 1.799091 0.000000 5.223429 4.419757 6.163818 2.590657 6.240522 5.907741 6.003286 5.530595 3.228171 7.655204 4.715341 4.990092 4.017549 5.788587 4.958870 6.555073 5.225505 6.297548 2.158253 7.332620 5.449097 7.764730 6.629524 1.102704 6.293083 5.743138 4.236173 4.314781 6.659757 4.857287 7.075228 7.382125 8.222281 7.265687 7.580799 5.644825 6.428115 4.751163 8.233675 8.018666 8.338699 1.776811 1.807364 0.000000 5.084187 6.491180 5.224280 5.582641 7.413252 2.482316 8.706455 4.118770 7.482542 3.309035 6.108295 4.789867 6.333143 4.823614 6.286140 3.958736 7.893353 4.845563 6.384677 8.068134 8.432087 5.866569 2.165099 6.028569 1.100252 6.959234 3.966969 7.395953 5.837429 6.605079 4.351531 4.406541 8.957189 8.485313 7.511829 7.972668 9.496236 8.437009 6.761012 6.256636 5.587211 5.218111 6.966648 5.902251 0.000000 6.271545 7.158203 5.412522 6.887834 8.460534 3.293760 9.371261 4.067997 8.979511 2.682225 6.908932 5.473390 7.472411 5.623308 7.508838 4.571350 8.508464 4.695198 7.859945 9.153912 8.925039 5.294365 2.148871 7.570058 1.100662 7.645520 4.787436 8.542544 6.481283 8.005612 5.095568 4.583331 9.924136 9.726232 8.555444 8.279769 9.931469 9.075914 6.290766 5.530073 4.797954 6.863955 8.551268 7.287317 1.812329 0.000000 5.415857 5.582422 4.339517 5.419870 7.464986 2.887496 7.870567 2.639513 7.588357 2.950890 5.535939 4.253903 6.111609 4.800264 6.434811 4.198354 6.923196 3.565995 6.417136 8.374231 7.251138 4.518603 2.121988 6.121086 1.106034 6.387017 3.392924 7.127692 5.743925 6.966988 4.961210 4.385822 9.159943 8.911932 7.966227 6.630272 8.284371 7.333051 5.511048 4.706872 4.397738 5.571112 7.134839 5.709010 1.791741 1.789904 0.000000 0.2495244 0.1696516 0.1457208 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= 282 282 282 283 283 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16417 LenP2D= 50243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.20D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 285 285 285 285 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1334.82762261752 -1334.61481173738 0.212810880139 -1335.17138723960 -0.556575502222 -1335.28979375384 -0.118406514242 -1335.40925927576 -0.119465521918 -1335.41520999728 -0.005950721517 -1335.41611874664 -0.000908749361 -1335.41629103486 -0.000172288219 -1335.41629811838 -0.000007083519 -1335.41634477319 -0.000046654815 -1335.41634583139 -0.000001058199 -1335.41634534826 0.000000483132 -1335.41634695458 -0.000001606324 -1335.41634698207 -0.000000027483 -1335.41634698347 -0.000000001405 -1335.41634698364 -0.000000000167 -1335.41634698366 -0.000000000022 -1335.41634698 17 1.331439289151e+03 -8.180154927809e+03 2.988593784421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. -3.28845489e-01 -4.49107006e-02 2.25259658e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 8 8 8 8 8 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 -0.008440475 0.022670469 0.009488590 -0.009774780 -0.007723317 0.014657594 -0.006949821 0.002134975 -0.022107323 -0.015526862 -0.013498332 0.006814345 0.012106886 -0.027718904 0.002035026 0.007989170 0.000673465 0.024348521 0.011417696 0.016329174 -0.039034046 0.006150142 0.010265163 0.035933687 0.029503468 0.014820628 -0.028347612 -0.025870281 -0.006195108 -0.035200068 -0.019423279 0.018928195 -0.012594882 0.013894895 0.024580797 0.017920900 0.008721439 -0.010900998 -0.033403543 -0.015514020 -0.016689549 -0.006140900 0.011548697 0.004997557 0.006124430 0.011405201 0.001443436 -0.029732608 0.014459963 -0.025320510 0.029456176 -0.010547415 -0.035948348 -0.011871204 -0.011559531 0.003513823 0.040903161 -0.005242360 0.014450729 -0.017930922 0.006585594 -0.003490947 -0.001488082 -0.000300834 -0.006323171 0.003238544 0.004925624 0.005678022 0.037841084 0.004039746 0.004512567 0.004384455 -0.005703155 0.000415618 0.003504658 0.005760936 0.004060834 -0.005774299 -0.002076032 -0.000039053 0.004754268 0.004053265 0.005439802 -0.001696789 0.002574619 -0.004611731 -0.007873016 -0.003163452 0.006866489 0.004641662 -0.002179744 0.002449159 -0.006116384 -0.001276991 -0.004543352 -0.004467161 0.002432926 -0.002525936 -0.004533434 0.002929351 0.008936484 0.003494676 -0.008196135 0.004390662 0.000448206 -0.005024918 -0.003587333 0.006027326 0.003852748 -0.000885953 -0.001932520 -0.002499899 -0.000100048 0.007967890 0.000640851 -0.001479821 -0.008323552 -0.000004477 -0.002691339 0.003184656 -0.004532087 -0.000377825 -0.007053600 -0.007513339 -0.001761823 0.002835796 0.003120717 0.002800105 0.001216424 -0.004559160 -0.005588337 0.004136783 0.005885360 0.003523304 0.004490405 -0.004304392 -0.000157602 0.000305456 0.006184145 -0.001722119 0.005467225 0.040903161 0.013190202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1335.45278401095 -1335.45281656490 -0.000032553948 -1335.45305911555 -0.000242550655 -1335.45301838442 0.000040731133 -1335.45306304231 -0.000044657888 -1335.45306441261 -0.000001370300 -1335.45306461906 -0.000000206452 -1335.45306462640 -0.000000007342 -1335.45306462695 -0.000000000549 -1335.45306462713 -0.000000000176 -1335.45306462714 -0.000000000018 -1335.45306463 11 1.329591960544e+03 -8.170041298943e+03 2.985324726999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815438 -18.812743 -18.812163 -18.807777 -18.788602 -18.787490 -18.770749 -18.767699 -18.766464 -18.763936 -10.040618 -10.037514 -10.037470 -10.034077 -10.014685 -9.980931 -9.979463 -9.975223 -9.973189 -9.961433 -9.949928 -9.913685 -9.912218 -9.906915 -9.902743 -1.023057 -1.015718 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1.118350 1.130386 1.144391 1.156869 1.170387 1.184225 1.190782 1.210362 1.224080 1.264043 1.270647 1.280284 1.297332 1.327432 1.337023 1.378209 1.413033 1.539916 1.646237 1.658413 1.665208 1.674106 1.697049 1.744918 1.777337 1.780008 1.811670 1.880698 22.359406 22.365557 22.371096 22.396860 22.421986 22.501986 22.535150 22.559853 22.601989 22.604707 22.612346 22.613176 22.620731 22.638955 22.666682 41.499418 41.505058 41.512132 41.515881 41.521437 41.525251 41.530720 41.534164 41.553868 41.581555 29.115213 29.115442 29.115205 29.115870 29.117432 29.116392 29.117044 29.116972 29.116717 29.116970 15.957887 15.957823 15.957939 15.957995 15.959348 15.956720 15.956634 15.957601 15.956531 15.956982 15.958378 15.954687 15.954744 15.954643 15.954673 2.404510 2.472662 2.484259 2.514386 2.374158 2.734521 2.790043 2.770739 2.843784 2.755083 1.749379 1.680981 1.587944 1.547700 1.576827 1.544672 1.616922 1.673396 1.735445 1.754862 1.702988 1.775316 1.776641 1.631050 1.691912 1.484436 1.473963 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2.088187 2.144188 2.224609 2.262987 2.144532 2.260956 2.368840 2.048166 2.228417 1.900834 1.911649 1.920837 2.018896 2.317739 2.351334 2.824277 3.141133 3.277847 2.875984 2.111549 2.176602 1.981174 2.187484 2.110386 2.124055 2.054441 2.153367 2.173142 2.022753 2.306529 2.643567 2.538701 2.664519 2.569129 2.372810 2.533356 2.675771 2.613492 2.518646 2.539591 2.602173 2.473111 2.658209 2.667373 2.714852 2.714719 2.778363 2.765475 2.675961 2.861397 2.906583 2.992573 2.771334 3.001895 2.835556 2.907136 2.894695 2.847665 2.886767 2.979610 2.881739 2.872917 2.820207 2.872563 2.813971 2.793893 2.685728 2.642851 2.686967 2.718165 2.687112 2.685980 2.703226 2.686858 2.735311 2.824239 2.784300 2.811170 2.814751 2.775103 2.820159 2.817776 2.761952 2.865015 2.859148 2.638354 2.931195 3.037368 3.139716 2.908319 3.123316 3.162117 3.159532 3.436019 3.321745 3.772059 5.154237 5.153067 5.186547 5.191013 5.179303 5.131348 5.209016 5.074126 4.924303 5.446970 57.406728 57.405290 57.406130 57.403156 57.411711 57.396098 57.410819 57.399581 57.388232 57.387401 57.389921 57.386775 57.387199 57.384567 57.390305 105.847686 105.845572 105.846387 105.847538 105.843864 105.842996 105.843885 105.843867 105.846036 105.844076 1.329591960544D+03 PT19812.400S Tue Aug 1 09:07:51 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O O O O O 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 -0.199749 -0.207405 -0.242573 -0.217661 -0.244178 -0.217598 -0.215918 -0.205466 -0.222249 -0.229998 -0.116396 -0.100961 -0.083127 -0.104633 -0.141416 -0.347048 0.257832 0.273037 0.272740 -0.527170 -0.766010 -0.771948 0.287251 -0.770556 -0.765536 0.297381 0.320715 0.310132 0.249640 0.259443 0.253419 0.248108 0.242206 0.219860 0.229165 0.252472 0.243903 0.247936 0.247814 0.247159 0.246515 0.250179 0.244930 0.253043 0.248372 0.244006 0.250334 0.00000 -18.78749 -18.77075 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13243 0.85926 0.94876 0.91696 1.01457 1.07025 1.31890 0.20936 0.29413 0.46085 1.13242 0.85923 0.95109 0.91558 1.08978 1.13224 1.19072 0.25391 0.34573 0.38298 1.13241 0.85926 0.94836 0.91606 1.20702 1.02551 1.18248 0.41277 0.23744 0.36164 1.13241 0.85925 0.94965 0.91616 1.21468 1.16895 1.03104 0.39776 0.35116 0.24147 1.13238 0.85937 0.94290 0.91519 1.29242 1.15505 0.96814 0.46499 0.37086 0.17521 1.13243 0.85927 0.95289 0.89998 1.17148 1.17233 1.06652 0.38006 0.35207 0.26789 1.13254 0.85915 0.97684 0.86013 1.17406 1.14564 1.05550 0.38149 0.38885 0.26058 1.13252 0.85916 0.97286 0.86977 1.08005 1.24377 1.05735 0.39654 0.41641 0.22664 1.13254 0.85915 0.97650 0.85964 1.04185 1.09318 1.24064 0.30699 0.35752 0.37676 1.13252 0.85918 0.97212 0.86890 1.09444 1.08267 1.20392 0.37914 0.32958 0.34759 1.17438 0.81389 0.73756 0.63228 0.86905 0.80119 0.89969 0.03955 0.02772 0.12251 1.17438 0.81389 0.74085 0.59146 0.87382 0.71927 0.97454 0.06424 -0.01324 0.14773 1.17442 0.81389 0.74485 0.60014 0.97875 0.88730 0.69406 0.19365 0.00004 -0.02461 1.17442 0.81393 0.74181 0.57212 0.87991 0.73416 0.94243 0.03710 0.04128 0.11725 1.17456 0.81388 0.76046 0.56249 0.74056 0.97953 0.76438 0.09690 0.19983 0.02650 1.17436 0.81408 0.74121 0.66752 0.89486 1.00381 0.70704 0.10258 0.21075 0.06047 1.17470 0.81400 0.81452 0.22761 0.77232 0.79787 0.85109 0.09294 0.10051 0.06783 1.17472 0.81392 0.81728 0.22360 0.73041 0.84634 0.83555 0.12418 0.05044 0.04948 1.17470 0.81400 0.81515 0.22253 0.76799 0.75278 0.90077 0.10654 0.10887 0.03351 1.17437 0.81429 0.74941 0.67325 0.95744 0.81916 0.85298 0.18693 0.12593 0.14835 1.17416 0.81432 0.72681 0.71840 0.94334 0.89979 0.90488 0.20869 0.18461 0.18464 1.17416 0.81433 0.72693 0.72227 0.93565 0.87936 0.93594 0.21998 0.16196 0.20302 1.17472 0.81394 0.81833 0.21877 0.73420 0.76007 0.91662 0.12221 0.08284 0.03284 1.17416 0.81432 0.72639 0.72104 0.94337 0.94992 0.85610 0.21418 0.21526 0.14722 1.17416 0.81434 0.72715 0.71943 0.94776 0.95439 0.84896 0.21862 0.21847 0.13942 0.50344 0.19312 0.50141 0.16761 0.50599 0.18558 0.51005 0.24677 0.51409 0.21523 0.51017 0.25152 0.50369 0.23602 0.51313 0.24676 0.51193 0.26661 0.51172 0.26015 0.50351 0.24231 0.50502 0.24864 0.50190 0.24746 0.50559 0.24808 0.50474 0.25369 0.49813 0.22198 0.50160 0.24306 0.50515 0.24925 0.50287 0.24296 0.50541 0.24935 0.50476 0.25555 0.49762 0.21750 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O O O O O 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 -0.225482 -0.253683 -0.282952 -0.262537 -0.276522 -0.254918 -0.234777 -0.255073 -0.244782 -0.270045 -0.117823 -0.086944 -0.062492 -0.054416 -0.119086 -0.376679 0.286606 0.334078 0.303160 -0.502106 -0.759635 -0.773599 0.325449 -0.761954 -0.762684 0.303442 0.330984 0.308436 0.243180 0.270684 0.238302 0.260293 0.240108 0.221462 0.228135 0.254183 0.246333 0.250634 0.246336 0.241564 0.279889 0.255339 0.245600 0.254174 0.245249 0.239690 0.284877 0.00000 -4.21069585e-01 1.26557720e-01 1.81366453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0703 0.3217 0.4610 1.2089 -161.6744 -136.7560 -131.4805 -8.9619 7.6282 -5.1199 -18.3708 6.5476 11.8231 -8.9619 7.6282 -5.1199 -27.8336 -55.2035 -5.2449 -3.6067 -18.8286 52.9610 -6.2220 53.6761 -24.3783 -23.0192 -5521.3910 -3408.9197 -1943.3373 -668.3847 28.1587 -465.6553 50.3038 68.1260 95.7884 -1530.5678 -1143.7344 -852.8933 -64.0212 30.5675 -89.4743 0 -1335.4530646 5.952E-9 3.977E-5 -13.6582059,4.86801,8.7901959,-6.662988,5.6713914,-3.8065355 C01 [X(C15H22O10)] -0.4210696 0.1265577 0.1813665 @ 0.000070995 0.000031198 -0.000031459 -0.000037190 -0.000002146 -0.000038943 0.000060266 0.000085914 -0.000080147 0.000002944 -0.000004554 -0.000039250 0.000007778 0.000026932 -0.000067656 -0.000084199 -0.000101246 0.000017817 0.000013129 0.000013484 -0.000019430 0.000015733 0.000015478 -0.000048805 0.000003562 0.000015446 -0.000015604 -0.000051072 -0.000097118 -0.000058172 0.000037024 -0.000009602 0.000025376 -0.000046887 -0.000025014 -0.000017603 0.000026289 -0.000022630 0.000032950 -0.000015533 -0.000033174 0.000019499 -0.000108400 -0.000000178 0.000069874 0.000019662 0.000009029 0.000008332 0.000006884 0.000001369 0.000046141 -0.000078219 -0.000093942 0.000148545 -0.000005556 -0.000001855 0.000012686 0.000028764 -0.000058945 0.000041559 -0.000015367 -0.000022491 0.000000445 0.000018053 0.000019171 -0.000001005 0.000139670 0.000231795 0.000017247 0.000008352 -0.000018511 0.000018399 0.000010284 -0.000029695 0.000018645 -0.000002958 0.000001080 -0.000002114 0.000008848 -0.000003805 0.000005188 -0.000000803 0.000011447 -0.000004445 0.000001689 -0.000002503 -0.000005554 0.000006293 0.000003647 -0.000002220 0.000005021 -0.000001254 -0.000002787 -0.000003646 -0.000003790 -0.000002494 0.000000150 -0.000001037 -0.000008193 0.000004819 0.000006228 -0.000005950 -0.000005356 0.000005473 -0.000007205 -0.000003635 0.000010441 0.000012336 -0.000001790 -0.000004921 0.000003417 0.000011290 0.000004985 -0.000001781 -0.000003011 0.000001986 -0.000007555 -0.000005715 0.000010060 0.000005124 -0.000001185 -0.000001474 -0.000008119 0.000000663 0.000015963 -0.000005641 0.000002519 0.000001127 -0.000001751 -0.000014229 0.000002208 -0.000006316 -0.000003304 0.000009680 -0.000000323 -0.000003842 0.000001893 -0.000009693 -0.000018785 0.000003850 -0.000003364 340.1544999999998 AuxInfo=1/0/N:25,22,21,24,20,16,23,18,17,19,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/CRV:7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:47OOOOOOO1O1O1O1CCCCCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s2s7;s3s8;s4s9;s5;s17;s18;s6s10;s19;s23;s11;s12;s13;s14;s15;s16;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000107620 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H22O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.1544999999998 0 1 AuxInfo=1/0/N:25,22,21,24,20,16,23,18,17,19,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/CRV:7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:47OOOOOOO1O1O1O1CCCCCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s2s7;s3s8;s4s9;s5;s17;s18;s6s10;s19;s23;s11;s12;s13;s14;s15;s16;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21538.inp" -scrdir="/scratch/" chk=000107620-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000107620 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 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000370 0.000081 0.103204 0.025251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.327396e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2519.6715597498 294 688 294 96 96 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1544999999998 AuxInfo=1/0/N:25,22,21,24,20,16,23,18,17,19,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/CRV:7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:47OOOOOOO1O1O1O1CCCCCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s2s7;s3s8;s4s9;s5;s17;s18;s6s10;s19;s23;s11;s12;s13;s14;s15;s16;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.255307 0.000000 3.750919 2.890360 0.000000 2.932777 2.821911 4.288628 0.000000 2.419757 4.291847 4.510020 3.694008 0.000000 3.048325 5.154641 3.403960 4.506613 5.259079 0.000000 5.440353 2.336415 4.445239 4.277299 4.313910 7.070828 0.000000 4.981950 3.522886 2.342919 4.638424 6.321068 3.516398 5.670019 0.000000 4.237286 4.606791 6.432763 2.332584 4.185825 6.484150 5.137927 6.962453 0.000000 5.027285 6.070876 3.553753 6.357513 6.835657 2.340203 7.944675 3.357004 8.531181 0.000000 2.916187 1.481178 2.451588 2.426452 2.923757 4.346454 2.763438 3.803503 4.211854 5.536794 0.000000 2.486767 2.427219 1.482673 2.909311 3.530866 2.909692 4.173414 2.797011 5.042008 4.021010 1.532619 0.000000 2.490204 2.487470 3.812750 1.485327 2.382926 4.705964 3.348849 4.895351 2.758897 6.393994 1.537234 2.519652 0.000000 1.484607 3.802222 2.429717 3.512201 2.927900 2.482677 5.130281 3.980310 5.284005 3.923765 2.516204 1.549075 2.931095 0.000000 1.463825 3.843013 4.238341 2.464697 1.447774 4.388330 4.528568 5.604628 3.225732 6.268524 2.527480 2.924511 1.545945 2.452176 0.000000 2.430992 5.006715 2.985134 4.624027 4.282392 1.484865 6.546843 4.055206 6.459621 2.776886 3.905757 2.580909 4.347565 1.526128 3.763264 0.000000 5.326912 1.407108 3.929624 3.797474 4.765869 6.513691 1.249952 4.703048 5.052784 7.319760 2.456625 3.684504 3.243558 4.927066 4.628931 6.228321 0.000000 4.806672 3.414541 1.412038 4.930960 5.845371 3.634480 5.246736 1.248991 7.212271 3.203533 3.482824 2.475909 4.805746 3.556139 5.397984 3.712093 4.466107 0.000000 3.832307 3.976279 5.692269 1.404242 4.374215 5.591931 5.060265 5.913446 1.251028 7.595016 3.707629 4.300115 2.457445 4.726828 3.159906 5.782233 4.689886 6.303385 0.000000 3.035472 5.752210 5.634409 4.878713 1.472796 5.863987 5.689557 7.499152 5.021214 7.474524 4.349515 4.715359 3.733730 3.724765 2.441000 4.762408 6.223095 6.988397 5.365743 0.000000 6.604906 2.391744 4.833873 4.702336 6.249679 7.407392 2.473047 4.997310 5.916563 8.020884 3.771366 4.763677 4.514231 6.165452 5.987482 7.335597 1.511065 4.969526 5.449864 7.713114 0.000000 6.026422 4.555294 2.394857 6.382520 6.853188 4.702198 6.011711 2.465112 8.623743 3.537192 4.671915 3.780795 6.104923 4.637877 6.628852 4.612456 5.338514 1.508183 7.765455 7.917400 5.717111 0.000000 4.385960 5.695331 3.620387 5.517696 6.458677 1.407885 7.727216 3.138347 7.645751 1.252705 5.150528 3.634011 5.777240 3.558298 5.661131 2.465054 7.042660 3.345815 6.657120 7.128420 7.744362 4.137064 0.000000 4.777619 4.793619 6.402682 2.389401 5.768457 5.851939 6.203851 6.074656 2.474534 7.827785 4.774996 5.076184 3.772804 5.602069 4.446445 6.392957 5.607783 6.731803 1.509988 6.711156 6.067883 8.229472 6.762504 0.000000 5.260003 6.203081 4.632467 5.793503 7.458485 2.395707 8.422606 3.388157 7.883569 2.466525 5.907078 4.502095 6.397346 4.686298 6.455974 3.777563 7.579965 4.062329 6.771625 8.198204 8.067954 4.927605 1.507459 6.538531 0.000000 3.320987 2.120745 2.670001 3.379286 2.597939 4.969999 2.409528 4.493730 4.816298 5.954228 1.105755 2.191533 2.149388 2.794496 2.790387 4.227265 2.561880 3.892554 4.542254 3.988495 4.019170 4.812532 5.757081 5.744318 6.690915 0.000000 2.797200 2.639304 2.128838 2.609271 4.288383 2.571656 4.750922 2.318120 4.909500 3.876671 2.180975 1.102749 2.821835 2.204252 3.360071 2.836509 4.035792 2.525289 3.952661 5.443228 4.873527 4.004682 3.219169 4.424288 3.758733 3.104707 0.000000 3.430670 2.806953 4.638286 2.128917 2.582992 5.807305 2.907976 5.762716 2.478957 7.449414 2.201195 3.493577 1.102612 3.924413 2.175852 5.389270 3.079670 5.638848 2.604452 3.896603 4.342920 6.864099 6.866612 4.045204 7.467120 2.480339 3.840750 0.000000 2.116546 4.104164 2.626502 4.225217 2.569551 3.413259 4.965287 4.637294 5.780043 4.454066 2.743118 2.174701 3.288052 1.110655 2.692871 2.144282 4.997963 3.946400 5.408178 3.254612 6.342500 4.768247 4.353201 6.451277 5.616427 2.558956 3.103520 4.090892 0.000000 2.040369 4.666438 5.269887 2.687608 2.124692 4.940973 5.291039 6.429646 2.702083 7.017459 3.494344 3.886810 2.202809 3.358420 1.105420 4.471071 5.404867 6.354971 2.879309 2.629560 6.692642 7.644005 6.285701 4.130688 6.942443 3.826028 4.122107 2.571137 3.679081 0.000000 2.518357 5.885781 4.031734 5.131601 4.374018 2.087395 7.277816 5.127582 6.686011 3.483010 4.659705 3.502734 4.831051 2.157024 3.915784 1.102526 7.070071 4.813076 6.128525 4.512410 8.253630 5.659723 3.145754 6.757968 4.368153 4.909832 3.753534 5.827971 2.573495 4.434494 0.000000 3.384592 5.313061 2.795618 5.447168 4.872606 2.115017 6.770490 4.000024 7.376018 2.257788 4.319017 2.961368 5.053030 2.174859 4.585777 1.103493 6.460447 3.415550 6.692772 5.354230 7.519253 3.980076 2.483952 7.320163 3.970353 4.476213 3.355263 6.052094 2.397928 5.402353 1.813383 0.000000 3.972811 6.195776 6.028938 5.721092 2.063162 6.655034 5.776184 8.075732 5.837602 8.044119 4.847069 5.315573 4.434087 4.392834 3.347035 5.429449 6.481235 7.428918 6.248933 1.100079 7.989029 8.204118 7.839130 7.651077 8.999601 4.250524 6.166749 4.451245 3.687859 3.644388 5.215160 5.850101 0.000000 3.501380 6.279283 6.489347 4.998342 2.129667 6.456114 6.174894 8.189487 4.647030 8.263781 4.950659 5.417193 4.020149 4.492509 2.731568 5.509543 6.714893 7.799825 5.191142 1.107708 8.163848 8.829289 7.791294 6.518906 8.739127 4.720551 6.008893 4.032519 4.206482 2.458475 5.183851 6.223298 1.806130 0.000000 2.750094 6.126341 5.525959 5.162664 2.136534 5.274850 6.387928 7.344537 5.574872 6.855460 4.657366 4.659395 4.175583 3.389459 2.728018 4.118100 6.784360 6.834717 5.745329 1.106003 8.258276 7.728263 6.535191 6.957178 7.657582 4.395311 5.342238 4.584155 2.960215 2.936581 3.675696 4.710388 1.809788 1.808011 0.000000 6.768398 2.550248 4.484963 5.018449 6.719867 7.103360 3.257077 4.298398 6.551701 7.454007 3.988103 4.652713 4.954330 6.149041 6.378682 7.145702 2.161547 4.330834 5.909292 8.185753 1.101952 4.968975 7.247648 6.370584 7.505300 4.321928 4.664463 5.006069 6.391302 7.151746 8.139986 7.228969 8.495646 8.718847 8.608959 0.000000 7.461701 3.325834 5.614759 5.655138 6.826252 8.388036 2.647487 5.938709 6.654032 8.907624 4.581881 5.660182 5.316104 7.000325 6.746021 8.212649 2.148088 5.790597 6.330700 8.255625 1.099591 6.352039 8.714678 7.016555 9.097217 4.615402 5.881018 4.992370 7.047077 7.454478 9.119014 8.333616 8.407223 8.710840 8.878037 1.809819 0.000000 6.778028 2.772557 5.457849 4.470389 6.549055 7.633939 3.085645 5.350269 5.462635 8.454651 4.144526 5.147138 4.567831 6.539334 6.106365 7.708422 2.149248 5.546294 4.982007 8.004524 1.105056 6.456202 8.027715 5.432879 8.187716 4.583971 5.069697 4.333009 6.849762 6.660728 8.587251 8.020955 8.381017 8.325550 8.571440 1.778193 1.794434 0.000000 6.160085 4.544906 2.483692 6.620560 6.605130 5.300087 5.591618 3.308540 8.745361 4.280212 4.602547 3.957840 6.105774 4.740690 6.610094 4.916720 5.104699 2.167783 8.011055 7.651128 5.581390 1.100348 4.928714 8.647560 5.872771 4.491379 4.440905 6.754876 4.622724 7.680394 5.916232 4.230081 7.796807 8.616158 7.537850 4.937932 6.070928 6.452133 0.000000 6.921356 4.970008 3.295752 6.933970 7.767655 5.467268 6.452839 2.681546 9.189922 4.209463 5.365596 4.579935 6.794322 5.594401 7.473578 5.572784 5.656556 2.148719 8.273385 8.900525 5.746198 1.100640 4.756867 8.608003 5.273739 5.581693 4.636193 7.506540 5.797916 8.463293 6.636220 4.990697 9.200860 9.780105 8.753639 4.849379 6.339557 6.454896 1.811500 0.000000 6.173236 5.415903 2.885164 6.924347 7.206960 4.456467 6.921092 2.951728 9.184144 2.829231 5.317063 4.201716 6.666142 4.748843 6.976168 4.376295 6.300627 2.125360 8.309015 8.123334 6.769162 1.106145 3.695236 8.736025 4.591112 5.453686 4.398652 7.512833 4.881199 7.964788 5.341689 3.579756 8.424879 9.061371 7.787320 6.041303 7.431435 7.474209 1.791353 1.788041 0.000000 4.502983 5.254029 6.378916 2.715039 5.905438 5.245958 6.871863 5.957620 3.128759 7.306342 5.051345 5.037464 4.108172 5.372940 4.489069 5.930583 6.252924 6.664548 2.149755 6.720064 6.790350 8.171013 6.164461 1.104606 5.856720 6.050776 4.289166 4.603652 6.318210 4.134094 6.205992 6.905690 7.731783 6.547438 6.793169 6.973611 7.793254 6.247771 8.675352 8.589683 8.547680 0.000000 5.663592 5.691777 7.465398 3.331816 6.462283 6.887484 6.868540 7.146411 2.640775 8.904404 5.710106 6.126846 4.589112 6.598809 5.202946 7.411266 6.350047 7.812059 2.147360 7.313392 6.733934 9.304331 7.818564 1.099322 7.541815 6.619715 5.514747 4.665996 7.405258 4.720593 7.705404 8.365696 8.243109 6.975339 7.626455 7.127202 7.609130 5.989499 9.702449 9.661710 9.829547 1.799091 0.000000 5.223429 4.419758 6.163818 2.590658 6.240522 5.907741 6.003287 5.530596 3.228172 7.655204 4.715341 4.990092 4.017550 5.788587 4.958870 6.555073 5.225505 6.297548 2.158253 7.332620 5.449097 7.764731 6.629525 1.102703 6.293083 5.743139 4.236174 4.314782 6.659757 4.857287 7.075229 7.382126 8.222282 7.265687 7.580799 5.644825 6.428116 4.751164 8.233675 8.018667 8.338699 1.776810 1.807364 0.000000 5.084188 6.491180 5.224280 5.582641 7.413252 2.482317 8.706455 4.118770 7.482542 3.309035 6.108295 4.789867 6.333144 4.823614 6.286140 3.958736 7.893353 4.845562 6.384677 8.068134 8.432087 5.866569 2.165100 6.028570 1.100253 6.959234 3.966969 7.395953 5.837429 6.605078 4.351532 4.406542 8.957190 8.485312 7.511829 7.972668 9.496236 8.437009 6.761012 6.256636 5.587211 5.218111 6.966648 5.902251 0.000000 6.271545 7.158202 5.412522 6.887835 8.460534 3.293760 9.371261 4.067997 8.979510 2.682225 6.908932 5.473389 7.472411 5.623308 7.508838 4.571350 8.508464 4.695198 7.859945 9.153912 8.925039 5.294365 2.148871 7.570058 1.100662 7.645520 4.787436 8.542544 6.481283 8.005611 5.095568 4.583331 9.924136 9.726231 8.555444 8.279769 9.931468 9.075913 6.290766 5.530073 4.797953 6.863955 8.551267 7.287317 1.812329 0.000000 5.415857 5.582421 4.339517 5.419871 7.464986 2.887496 7.870567 2.639513 7.588358 2.950890 5.535939 4.253903 6.111609 4.800264 6.434810 4.198354 6.923196 3.565996 6.417136 8.374231 7.251139 4.518603 2.121988 6.121086 1.106034 6.387017 3.392924 7.127692 5.743925 6.966987 4.961210 4.385823 9.159944 8.911931 7.966226 6.630273 8.284372 7.333050 5.511048 4.706872 4.397738 5.571112 7.134838 5.709010 1.791741 1.789904 0.000000 C15H22O10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1544999999998 AuxInfo=1/0/N:25,22,21,24,20,16,23,18,17,19,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/CRV:7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:47OOOOOOO1O1O1O1CCCCCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s2s7;s3s8;s4s9;s5;s17;s18;s6s10;s19;s23;s11;s12;s13;s14;s15;s16;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2495244 0.1696516 0.1457208 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= 18915 NPrTT= 96732 LenC2= 16417 LenP2D= 50243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.20D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 285 285 285 285 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1334.88133129421 -1334.58151461754 0.299816676667 -1335.16890194471 -0.587387327164 -1335.35606087368 -0.187158928972 -1335.44536550510 -0.089304631421 -1335.45169669019 -0.006331185089 -1335.45274482724 -0.001048137046 -1335.45292786915 -0.000183041917 -1335.45293962298 -0.000011753829 -1335.45304681474 -0.000107191758 -1335.45304716613 -0.000000351385 -1335.45304611797 0.000001048159 -1335.45304949803 -0.000003380059 -1335.45304960019 -0.000000102166 -1335.45304960287 -0.000000002682 -1335.45304960324 -0.000000000370 -1335.45304960330 -0.000000000054 -1335.45304960339 -0.000000000089 -1335.45304960 18 1.329592157465e+03 -8.170041800402e+03 2.985325033584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 760000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 2.30D+02 3.68D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.64D+02 2.54D+00. 141 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 4.43D-01 4.87D-02. 141 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.43D-04 6.41D-04. 98 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.15D-08 6.07D-06. 5 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 8.79D-13 6.93D-08. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 6.25D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 670 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.658 14.324 181.862 7.973 4.565 187.468 340.259 37.368 272.597 25.759 0.585 338.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8188.300S Tue Aug 1 09:42:13 2017 -18.81542 -18.81274 -18.81216 -18.80774 -18.78859 -18.78749 -18.77075 -18.76769 -18.76647 -18.76394 -10.04061 -10.03751 -10.03747 -10.03406 -10.01468 -9.98093 -9.97947 -9.97524 -9.97321 -9.96144 -9.94992 -9.91369 -9.91222 -9.90691 -9.90274 -1.02305 -1.01572 -1.01148 -1.00742 -0.98845 -0.94567 -0.94055 -0.93656 -0.93328 -0.92798 -0.76310 -0.74163 -0.70483 -0.69593 -0.68628 -0.68094 -0.65761 -0.63416 -0.60115 -0.59271 -0.55624 -0.53627 -0.52975 -0.51128 -0.49043 -0.47364 -0.46649 -0.46067 -0.44946 -0.44811 -0.44132 -0.43520 -0.43314 -0.42673 -0.42265 -0.41661 -0.41440 -0.41225 -0.40824 -0.40416 -0.39688 -0.39249 -0.38779 -0.38019 -0.37409 -0.36667 -0.36578 -0.36332 -0.36127 -0.35789 -0.34873 -0.33922 -0.33701 -0.33326 -0.33130 -0.32476 -0.31566 -0.31298 -0.30158 -0.29896 -0.28939 -0.26973 -0.26531 -0.26227 -0.25778 -0.24255 -0.23968 -0.23554 -0.23521 -0.23294 -0.23173 -0.05589 -0.05272 -0.05214 -0.04669 0.00961 0.02316 0.04092 0.05710 0.06802 0.07348 0.07980 0.09367 0.09906 0.10032 0.10624 0.11239 0.11487 0.11916 0.12182 0.12817 0.12975 0.13236 0.13470 0.14187 0.14320 0.14732 0.15085 0.15655 0.15830 0.16048 0.16197 0.16377 0.16779 0.17052 0.17065 0.17442 0.17706 0.17905 0.18328 0.18594 0.19415 0.19790 0.21140 0.21408 0.21908 0.23103 0.23233 0.23411 0.24324 0.24618 0.25103 0.25232 0.25784 0.26180 0.26369 0.26483 0.26706 0.27337 0.27553 0.28656 0.29308 0.30280 0.30981 0.31517 0.32333 0.32902 0.33088 0.35453 0.36395 0.36672 0.37336 0.38108 0.38502 0.38771 0.39358 0.40534 0.42123 0.43114 0.43346 0.43798 0.45130 0.46118 0.47095 0.48697 0.48988 0.49689 0.50634 0.51588 0.52517 0.52957 0.55124 0.55211 0.56484 0.57053 0.57855 0.59498 0.61036 0.62963 0.64567 0.64687 0.66055 0.66657 0.68365 0.69174 0.70921 0.72618 0.74622 0.76910 0.78356 0.79250 0.80625 0.81695 0.82754 0.83447 0.83975 0.84812 0.85088 0.86398 0.87035 0.87191 0.88450 0.88813 0.90548 0.91021 0.91735 0.93031 0.93772 0.95302 0.96169 0.97205 0.99602 1.00875 1.02268 1.04584 1.05260 1.06229 1.06489 1.07032 1.07397 1.08354 1.08689 1.09092 1.09740 1.10702 1.11103 1.11833 1.13038 1.14441 1.15686 1.17038 1.18424 1.19078 1.21036 1.22409 1.26403 1.27065 1.28029 1.29736 1.32746 1.33704 1.37823 1.41307 1.53992 1.64625 1.65842 1.66521 1.67413 1.69704 1.74487 1.77732 1.78000 1.81165 1.88069 22.35941 22.36556 22.37110 22.39687 22.42198 22.50199 22.53515 22.55985 22.60198 22.60470 22.61234 22.61318 22.62073 22.63895 22.66667 41.49944 41.50507 41.51214 41.51588 41.52144 41.52526 41.53073 41.53417 41.55386 41.58156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O O O O O 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 -0.225453 -0.253583 -0.282929 -0.262576 -0.276616 -0.254909 -0.234743 -0.255088 -0.244844 -0.270078 -0.117533 -0.087212 -0.062650 -0.054918 -0.118814 -0.376876 0.286428 0.334295 0.303303 -0.501970 -0.759651 -0.773707 0.325667 -0.762077 -0.762700 0.303427 0.331027 0.308572 0.243317 0.270630 0.238323 0.260402 0.240072 0.221421 0.228112 0.254189 0.246335 0.250635 0.246348 0.241557 0.279902 0.255359 0.245628 0.254202 0.245234 0.239683 0.284859 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O O O O O C C C C C C C C C C C C C C C -0.225453 -0.253583 -0.282929 -0.262576 -0.276616 -0.254909 -0.234743 -0.255088 -0.244844 -0.270078 0.185894 0.243815 0.245922 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