Gaussian 09 GINC-KIMIK2019 CBGUSER 000218483 EM64L-G09RevD.01 29-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 296.1928999999998 0 1 AuxInfo=1/0/N:17,13,23,22,19,21,9,10,7,8,14,15,20,12,16,18,11,6,5,2,4,3,1/E:(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1OONNCCCCC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s14;s3s16;s15;s4s18;s19s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7618.inp" -scrdir="/scratch/" chk=000218483.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218483 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 22 22 22 23 23 23 12 16 11 18 22 20 23 7 8 11 9 10 13 9 24 25 10 26 27 28 29 30 31 12 14 32 33 34 15 17 16 19 18 35 36 37 20 21 38 21 39 40 41 42 43 44 45 1.4286 1.3896 1.2286 1.3849 1.4553 1.366 1.4531 1.4925 1.4854 1.4033 1.501 1.5007 1.4932 1.5417 1.1133 1.1153 1.5437 1.113 1.1156 1.1114 1.1115 1.1117 1.1108 1.4763 1.3759 1.1021 1.1023 1.0999 1.4526 1.4724 1.4197 1.4056 1.4075 1.1092 1.0998 1.1003 1.4076 1.3819 1.0893 1.4277 1.0903 1.0967 1.095 1.0923 1.0967 1.0958 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 20 7 7 8 9 9 10 5 5 5 9 9 24 5 5 5 10 10 26 6 6 6 7 7 28 6 6 6 8 8 30 2 2 5 1 1 11 6 6 6 32 32 33 12 12 15 14 14 16 1 1 15 14 14 14 35 35 36 3 3 16 15 15 21 4 4 18 19 19 20 3 3 3 40 40 41 4 4 4 43 43 44 1 3 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 22 23 8 11 11 10 13 13 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 5 12 12 11 14 14 32 33 34 33 34 34 15 17 17 16 19 19 15 18 18 35 36 37 36 37 37 16 20 20 21 38 38 18 21 21 20 39 39 40 41 42 41 42 42 43 44 45 44 45 45 104.9741 113.9884 118.3941 111.8735 117.2817 123.6325 110.3102 110.313 110.3071 111.4096 107.4402 109.6503 110.4026 110.0939 107.7397 111.1431 111.4107 107.4501 109.9682 109.8883 106.8513 109.4886 113.282 107.9787 109.8727 109.137 106.9684 109.2953 107.9982 113.2846 109.0914 110.0815 106.9758 119.8855 119.6338 120.3321 117.8723 111.5084 130.5843 108.9834 108.8995 115.123 106.8171 108.3812 108.3238 106.5809 127.3743 126.0446 105.9361 134.6748 119.3884 110.9938 125.8051 123.1927 111.3863 111.7313 111.6458 107.4875 106.8073 107.525 123.7298 120.2414 115.8679 118.7787 120.0124 121.2089 127.0527 111.4564 121.479 121.2824 121.3671 117.3492 110.1145 101.9612 110.1975 111.2474 111.204 111.7583 110.1264 101.6641 109.852 111.9623 110.8252 112.0521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 16 16 12 12 22 22 18 18 18 23 23 20 20 20 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 5 5 1 1 11 11 12 12 17 17 12 12 12 15 15 15 14 14 19 19 14 14 16 16 1 1 15 15 3 3 16 16 15 15 38 38 4 4 18 18 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 12 12 16 16 18 18 22 22 22 20 20 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 11 14 15 18 16 20 40 41 42 18 21 43 44 45 9 24 25 9 24 25 10 26 27 10 26 27 2 12 2 12 7 28 29 7 28 29 8 30 31 8 30 31 32 33 34 32 33 34 6 28 29 6 28 29 6 28 29 6 30 31 6 30 31 6 30 31 1 14 1 14 15 17 15 17 16 19 16 19 35 36 37 35 36 37 1 18 1 18 21 38 21 38 3 20 3 20 4 21 4 21 20 39 20 39 19 39 19 39 178.7159 0.6399 -0.1553 -179.1291 53.6871 -131.1177 -61.9645 179.8657 61.0704 2.402 -178.8505 -58.1323 -176.9727 64.2032 54.4471 -66.5954 176.5775 -97.0238 141.9337 25.1066 -54.9194 -177.9393 65.3392 94.4289 -28.591 -145.3125 -8.8414 175.6044 -156.6784 27.7673 59.5059 -63.5074 178.2204 -178.3801 58.6065 -59.6656 -60.0164 -178.5787 63.1255 177.8662 59.3039 -58.9919 177.0813 60.9028 -60.9383 -60.8029 -176.9814 61.1775 -56.2072 68.8045 -174.2011 63.088 -171.9003 -54.9059 -178.081 -53.0693 63.9251 57.3401 175.2191 -67.6843 -178.8148 -60.9358 56.1608 -61.464 56.4149 173.5116 -157.3667 20.2761 18.1988 -164.1585 -0.8525 179.0093 -178.6128 1.2489 0.7167 -179.608 -179.1474 0.5279 -9.0076 111.2242 -128.3161 170.8284 -68.9397 51.52 -0.3421 178.6634 179.9229 -1.0715 -179.2036 0.7573 0.4381 -179.6011 -5.0816 179.5311 176.0632 0.676 3.3781 -175.255 178.9378 0.3047 0.514 -179.9095 -179.4464 0.1302 -179.7421 0.6649 -0.9142 179.4928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14183 LenP2D= 44264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.96D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00175 0.00189 0.00459 0.00488 0.00741 0.00958 0.00975 0.01099 0.01228 0.01506 0.01630 0.01731 0.01749 0.01874 0.01913 0.01930 0.02004 0.02025 0.02054 0.02118 0.02170 0.02207 0.02333 0.02559 0.02624 0.04001 0.04413 0.04622 0.04790 0.05346 0.05493 0.06006 0.06127 0.06836 0.07295 0.07383 0.07515 0.07770 0.08681 0.08721 0.08851 0.08943 0.09048 0.09799 0.10008 0.10038 0.10622 0.10673 0.12512 0.14744 0.15377 0.15703 0.15901 0.15966 0.15999 0.16001 0.16002 0.16007 0.16013 0.16021 0.16065 0.16078 0.16108 0.16176 0.16743 0.17774 0.20791 0.21869 0.22554 0.23339 0.24505 0.24622 0.24907 0.24955 0.25025 0.25098 0.25238 0.26236 0.27104 0.27351 0.28686 0.30897 0.31190 0.31746 0.32035 0.32081 0.32238 0.32314 0.32431 0.32435 0.32470 0.32563 0.32648 0.33038 0.33183 0.33403 0.33451 0.33458 0.33662 0.33684 0.33755 0.34068 0.34171 0.34268 0.34350 0.34481 0.34748 0.34806 0.34972 0.35585 0.35927 0.37413 0.37711 0.38041 0.39976 0.41099 0.41433 0.42038 0.44181 0.44997 0.45295 0.47735 0.48913 0.50023 0.50356 0.61451 0.79934 0.84155 RFO step: Lambda=-8.46388879D-09. 1 2 0.00040743 0.00000009 0.00000006 0.00000003 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 D102 D103 D104 D105 D106 D107 D108 2.73025 2.66050 2.42271 2.65951 2.79763 2.64454 2.78636 2.79773 2.79633 2.63132 2.80361 2.79797 2.78786 2.91095 2.09271 2.08137 2.91939 2.07520 2.09341 2.11644 2.08988 2.09052 2.11968 2.80420 2.62753 2.08794 2.08773 2.11550 2.75204 2.84091 2.68304 2.68135 2.66995 2.07798 2.09141 2.09099 2.69801 2.64956 2.06735 2.70283 2.06750 2.08371 2.07956 2.09215 2.08014 2.08101 2.09118 1.84463 2.03524 2.10922 1.97645 2.07086 2.21901 1.93219 1.96498 1.96558 1.93372 1.89152 1.88454 1.90422 1.93161 1.91776 1.92086 1.92581 1.90105 1.92398 1.89863 1.89292 1.92411 1.95101 1.89757 1.90207 1.90559 1.88260 1.93347 1.89914 1.95049 1.89875 1.89990 1.88071 2.12055 2.07200 2.09043 2.08149 1.92876 2.26942 1.91428 1.91258 1.97976 1.88495 1.88517 1.88455 1.86264 2.23114 2.18939 1.86891 2.33968 2.07433 1.91962 2.19036 2.17302 1.93299 1.93433 1.92759 1.91266 1.88342 1.87114 2.16109 2.10068 2.01768 2.06226 2.11610 2.10481 2.19519 1.98299 2.10402 2.13481 2.11793 2.03038 1.93859 1.83271 1.92796 1.92676 1.91481 1.92180 1.94109 1.81944 1.93585 1.93707 1.91145 1.91757 3.06621 0.00573 0.00711 3.12869 0.88082 -2.35757 -1.10184 3.09850 1.02706 0.47555 -2.71378 -1.25668 2.93796 0.87512 0.94716 -1.14153 3.06508 -2.01216 2.18234 0.10576 -0.94172 -3.06882 1.13833 1.99899 -0.12812 -2.20415 0.10329 -3.01607 -2.82782 0.33601 1.01919 -1.09929 3.10755 -3.04650 1.11820 -0.95815 -1.02620 -3.11280 1.09569 3.03983 0.95323 -1.12147 3.07458 1.00817 -1.09921 -1.00902 -3.07543 1.10038 -0.96701 1.18035 -3.05050 1.11405 -3.02178 -0.96945 -3.05695 -0.90960 1.14274 0.97040 3.05724 -1.18096 3.09860 -1.09775 0.94724 -1.11112 0.97571 3.02070 -2.63027 0.41205 0.48970 -2.75116 -0.01578 3.13360 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0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00007 -0.00006 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00009 -0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00009 0.00018 -0.00017 -0.00013 0.00019 0.00019 -0.00019 -0.00019 -0.00019 -0.00047 -0.00033 0.00025 0.00025 0.00027 0.00008 0.00005 0.00005 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 -0.00001 0.00010 0.00008 0.00009 0.00001 -0.00003 -0.00009 -0.00013 -0.00001 -0.00003 -0.00003 0.00005 0.00002 0.00003 0.00008 0.00005 0.00007 0.00004 0.00000 0.00003 -0.00009 -0.00008 -0.00009 -0.00004 -0.00003 -0.00004 -0.00008 -0.00006 -0.00006 -0.00008 -0.00006 -0.00007 -0.00003 -0.00001 -0.00001 -0.00008 -0.00006 -0.00009 -0.00007 -0.00005 -0.00009 -0.00006 -0.00004 -0.00007 -0.00026 -0.00037 -0.00022 -0.00032 -0.00012 -0.00008 -0.00003 0.00002 0.00002 0.00006 -0.00003 0.00001 0.00026 0.00025 0.00025 0.00031 0.00030 0.00031 0.00010 0.00006 0.00006 0.00002 -0.00012 -0.00005 -0.00007 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00008 -0.00007 0.00008 -0.00007 0.00005 0.00004 -0.00001 -0.00002 -0.00011 -0.00010 0.00002 0.00003 2.73022 2.66051 2.42274 2.65950 2.79759 2.64448 2.78631 2.79773 2.79635 2.63129 2.80360 2.79797 2.78787 2.91096 2.09272 2.08137 2.91941 2.07521 2.09340 2.11644 2.08988 2.09052 2.11967 2.80416 2.62751 2.08794 2.08773 2.11549 2.75204 2.84089 2.68304 2.68134 2.66995 2.07798 2.09141 2.09098 2.69801 2.64953 2.06735 2.70284 2.06750 2.08370 2.07956 2.09215 2.08013 2.08100 2.09117 1.84463 2.03527 2.10933 1.97644 2.07088 2.21902 1.93220 1.96499 1.96561 1.93370 1.89151 1.88452 1.90426 1.93162 1.91778 1.92087 1.92581 1.90103 1.92399 1.89863 1.89292 1.92411 1.95102 1.89756 1.90208 1.90558 1.88260 1.93350 1.89914 1.95050 1.89876 1.89987 1.88069 2.12056 2.07192 2.09050 2.08152 1.92878 2.26936 1.91428 1.91260 1.97978 1.88493 1.88516 1.88454 1.86263 2.23120 2.18933 1.86892 2.33969 2.07431 1.91961 2.19035 2.17305 1.93302 1.93430 1.92760 1.91265 1.88341 1.87116 2.16108 2.10071 2.01767 2.06226 2.11610 2.10481 2.19528 1.98292 2.10401 2.13483 2.11792 2.03038 1.93861 1.83271 1.92798 1.92675 1.91480 1.92179 1.94112 1.81943 1.93588 1.93706 1.91143 1.91755 3.06631 0.00591 0.00694 3.12856 0.88101 -2.35738 -1.10204 3.09831 1.02687 0.47508 -2.71411 -1.25643 2.93821 0.87539 0.94724 -1.14147 3.06513 -2.01217 2.18230 0.10572 -0.94172 -3.06884 1.13832 1.99908 -0.12804 -2.20407 0.10330 -3.01610 -2.82791 0.33587 1.01918 -1.09932 3.10753 -3.04646 1.11822 -0.95812 -1.02611 -3.11274 1.09576 3.03987 0.95324 -1.12144 3.07449 1.00809 -1.09930 -1.00906 -3.07545 1.10034 -0.96708 1.18029 -3.05056 1.11397 -3.02184 -0.96951 -3.05698 -0.90961 1.14272 0.97032 3.05718 -1.18105 3.09853 -1.09780 0.94715 -1.11119 0.97567 3.02062 -2.63054 0.41169 0.48948 -2.75148 -0.01590 3.13352 -3.06496 0.08446 0.01969 -3.09617 -3.12949 0.03783 -0.03949 2.08721 -2.12495 3.11130 -1.04519 1.02584 -0.01656 -3.13842 3.10392 -0.01794 3.12907 -0.01857 0.01557 -3.13208 -0.06786 -3.11685 3.05096 0.00197 0.05416 -3.03678 3.10660 0.01566 0.00162 3.13045 -3.13396 -0.00513 -3.11475 0.03899 -0.01800 3.13574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001673 0.000407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.448052e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 22 22 22 23 23 23 12 16 11 18 22 20 23 7 8 11 9 10 13 9 24 25 10 26 27 28 29 30 31 12 14 32 33 34 15 17 16 19 18 35 36 37 20 21 38 21 39 40 41 42 43 44 45 1.4448 1.4079 1.282 1.4074 1.4804 1.3994 1.4745 1.4805 1.4798 1.3924 1.4836 1.4806 1.4753 1.5404 1.1074 1.1014 1.5449 1.0982 1.1078 1.12 1.1059 1.1063 1.1217 1.4839 1.3904 1.1049 1.1048 1.1195 1.4563 1.5033 1.4198 1.4189 1.4129 1.0996 1.1067 1.1065 1.4277 1.4021 1.094 1.4303 1.0941 1.1027 1.1005 1.1071 1.1008 1.1012 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 20 7 7 8 9 9 10 5 5 5 9 9 24 5 5 5 10 10 26 6 6 6 7 7 28 6 6 6 8 8 30 2 2 5 1 1 11 6 6 6 32 32 33 12 12 15 14 14 16 1 1 15 14 14 14 35 35 36 3 3 16 15 15 21 4 4 18 19 19 20 3 3 3 40 40 41 4 4 4 43 43 44 1 3 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 22 23 8 11 11 10 13 13 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 5 12 12 11 14 14 32 33 34 33 34 34 15 17 17 16 19 19 15 18 18 35 36 37 36 37 37 16 20 20 21 38 38 18 21 21 20 39 39 40 41 42 41 42 42 43 44 45 44 45 45 105.6895 116.6108 120.8496 113.2424 118.6515 127.1399 110.7063 112.5852 112.6195 110.794 108.3763 107.9764 109.104 110.6733 109.8795 110.0571 110.341 108.9222 110.2359 108.7834 108.4562 110.2436 111.7847 108.7228 108.9805 109.1821 107.8653 110.7799 108.8129 111.7547 108.7902 108.8563 107.7569 121.4984 118.7166 119.7731 119.2606 110.5101 130.0281 109.6803 109.583 113.4321 107.9997 108.0124 107.9767 106.7211 127.8346 125.4426 107.0808 134.0539 118.8504 109.9863 125.4982 124.5049 110.7525 110.8288 110.4427 109.5872 107.9119 107.2086 123.8215 120.3603 115.6048 118.1585 121.2437 120.5968 125.7751 113.6169 120.5516 122.3156 121.3484 116.3322 111.0732 105.0066 110.4641 110.3955 109.7104 110.1109 111.2162 104.2461 110.9161 110.9859 109.5178 109.8689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 16 16 12 12 22 22 18 18 18 23 23 20 20 20 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 5 5 1 1 11 11 12 12 17 17 12 12 12 15 15 15 14 14 19 19 14 14 16 16 1 1 15 15 3 3 16 16 15 15 38 38 4 4 18 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 12 12 16 16 18 18 22 22 22 20 20 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 11 14 15 18 16 20 40 41 42 18 21 43 44 45 9 24 25 9 24 25 10 26 27 10 26 27 2 12 2 12 7 28 29 7 28 29 8 30 31 8 30 31 32 33 34 32 33 34 6 28 29 6 28 29 6 28 29 6 30 31 6 30 31 6 30 31 1 14 1 14 15 17 15 17 16 19 16 19 35 36 37 35 36 37 1 18 1 18 21 38 21 38 3 20 3 20 4 21 4 21 20 39 20 39 19 39 19 175.681 0.3284 0.4074 179.2606 50.4672 -135.0787 -63.1311 177.531 58.846 27.2472 -155.4883 -72.0024 168.3326 50.1408 54.2684 -65.4046 175.6163 -115.2882 125.0388 6.0597 -53.9563 -175.8307 65.2215 114.5334 -7.3409 -126.2887 5.9181 -172.808 -162.0221 19.2518 58.3954 -62.9846 178.0496 -174.5518 64.0682 -54.8977 -58.7968 -178.3501 62.7783 174.1694 54.6161 -64.2554 176.1604 57.764 -62.98 -57.8125 -176.2089 63.0471 -55.4055 67.6288 -174.781 63.8304 -173.1353 -55.5452 -175.1505 -52.1162 65.4739 55.5999 175.1668 -67.6642 177.5367 -62.8964 54.2726 -63.6627 55.9042 173.0732 -150.7036 23.6088 28.0579 -157.6297 -0.9038 179.5419 -175.6073 4.8384 1.127 -177.401 -179.3051 2.1669 -2.2777 119.574 -121.7654 178.2463 -59.902 58.7586 -0.9546 -179.8216 177.8376 -1.0294 179.2895 -1.0611 0.896 -179.4545 -3.8881 -178.5823 174.8041 0.1099 3.0988 -173.9906 177.9909 0.9015 0.0898 179.3593 -179.562 -0.2925 -178.4558 2.2402 -1.0329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1928999999998 AuxInfo=1/0/N:17,13,23,22,19,21,9,10,7,8,14,15,20,12,16,18,11,6,5,2,4,3,1/E:(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1OONNCCCCC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s14;s3s16;s15;s4s18;s19s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.577150 0.000000 2.991300 6.558653 0.000000 4.949312 8.217064 2.930928 0.000000 2.879973 2.279610 5.513934 7.806501 0.000000 5.161469 4.559660 7.222513 9.636040 2.905176 0.000000 4.368593 2.718345 6.946274 9.297820 1.492502 2.484781 0.000000 2.822325 3.624708 4.855620 7.355176 1.485361 2.483163 2.466924 0.000000 5.196898 3.563374 7.695804 9.987027 2.506856 1.501049 1.541712 2.909387 0.000000 3.981663 4.285759 5.878548 8.206311 2.498692 1.500691 2.906867 1.543706 2.463534 0.000000 2.488407 1.228568 5.453737 7.319216 1.403279 3.990579 2.473207 2.546450 3.366791 3.412758 0.000000 1.428591 2.341441 4.358443 5.914607 2.498192 4.945597 3.844349 3.032185 4.626338 3.968912 1.476273 0.000000 6.369733 5.678524 8.306315 10.589659 4.302533 1.493157 3.815981 3.815414 2.457396 2.457014 5.219470 6.099458 0.000000 2.318508 3.002100 4.742124 5.580035 3.805395 6.081068 5.046539 4.324015 5.702575 5.064379 2.591442 1.375947 7.089416 0.000000 2.315193 4.353212 3.767342 4.153156 4.709031 6.906964 6.101884 4.878399 6.773889 5.688417 3.726028 2.268026 7.908785 1.452580 0.000000 1.389617 4.556411 2.462489 3.694103 4.231468 6.383520 5.715097 4.102749 6.465194 5.090801 3.625960 2.235573 7.479386 2.293011 1.419681 0.000000 3.748224 3.081432 6.185644 6.707286 4.594088 6.703180 5.557056 5.352177 6.081250 5.882806 3.230602 2.553578 7.575730 1.472398 2.606707 3.724017 0.000000 2.490110 5.916214 1.384912 2.482868 5.332530 7.290122 6.821748 4.940048 7.566327 5.923124 4.929125 3.609111 8.356925 3.651158 2.486858 1.407512 5.026254 0.000000 3.627516 5.624532 4.263062 3.606919 6.111683 8.218126 7.496773 6.220006 8.119105 6.949136 5.099814 3.660990 9.138398 2.637551 1.405588 2.439190 3.312731 2.880462 0.000000 3.710027 6.871286 2.421381 1.366008 6.580642 8.527702 8.071706 6.251907 8.770585 7.127373 6.003466 4.576256 9.515173 4.216873 2.800014 2.385660 5.379158 1.407637 2.448891 0.000000 4.146090 6.743365 3.734152 2.308918 6.902221 8.927477 8.356429 6.788031 9.003893 7.564329 6.068220 4.592359 9.855122 3.820687 2.399102 2.767699 4.671043 2.473592 1.381932 1.427707 0.000000 2.992513 6.285603 1.455255 4.094318 5.088525 6.987649 6.418393 4.556974 7.372093 5.826350 5.205308 4.373487 8.226782 5.036223 4.347546 2.983592 6.486126 2.382117 5.083991 3.547530 4.754981 0.000000 5.328053 8.813775 2.627389 1.453098 8.057936 9.734916 9.519363 7.430997 10.232476 8.324638 7.806688 6.518031 10.710225 6.461214 5.124096 4.307654 7.729885 2.909736 4.859239 2.421836 3.667226 3.654704 0.000000 4.818868 3.633918 7.105618 9.652478 2.112602 2.768112 1.113328 2.743610 2.193883 3.334422 3.296571 4.557784 4.136957 5.846740 6.776930 6.205763 6.486328 7.174529 8.182512 8.497079 8.930957 6.392259 9.721123 0.000000 4.808998 2.296321 7.560764 9.747739 2.142651 3.456275 1.115290 3.428507 2.191396 3.909048 2.567141 4.036099 4.639537 5.083859 6.284615 6.091751 5.352362 7.294118 7.649293 8.472840 8.620354 7.002835 10.074376 1.800010 0.000000 2.008343 3.937482 3.807562 6.262496 2.156879 3.452264 3.442664 1.113016 3.925601 2.189826 2.726852 2.619841 4.636507 3.803969 4.070289 3.149043 5.023157 3.879485 5.347083 5.186297 5.791516 3.696438 6.348299 3.757122 4.281618 0.000000 3.444814 4.378156 5.022716 7.751748 2.108240 2.745744 2.732406 1.115597 3.314492 2.190729 3.359720 3.886634 4.115825 5.227693 5.678345 4.727259 6.315683 5.370742 7.007925 6.749923 7.451164 4.468617 7.633623 2.535504 3.746809 1.789764 0.000000 5.245286 3.245986 7.900297 9.945111 2.836546 2.192541 2.185655 3.374949 1.111426 2.792642 3.249388 4.442193 2.749347 5.310625 6.479227 6.393010 5.470994 7.589283 7.758835 8.683043 8.748193 7.735450 10.338110 3.109056 2.485227 4.216561 4.047836 0.000000 6.246478 4.332286 8.721500 11.071091 3.455961 2.125694 2.176210 3.895779 1.111512 3.415597 4.320504 5.658066 2.676659 6.722347 7.839928 7.539225 7.004818 8.635889 9.189270 9.857552 10.093994 8.313583 11.284527 2.488985 2.544325 4.958917 4.101014 1.786560 0.000000 4.457219 5.340668 5.805077 8.179641 3.448488 2.125754 3.897814 2.177480 3.416060 1.111669 4.383400 4.723479 2.673588 5.777530 6.182029 5.436648 6.706389 6.041753 7.357973 7.230979 7.803749 5.839444 8.156138 4.130833 4.950048 2.522382 2.492870 3.803108 4.234674 0.000000 3.925786 4.075944 5.975701 7.989699 2.822408 2.191776 3.362821 2.189629 2.789229 1.110810 3.293988 3.684801 2.751666 4.552237 5.225461 4.863634 5.225776 5.795732 6.409899 6.863405 7.119966 6.142875 8.280135 4.055581 4.178478 2.506237 3.110489 2.660712 3.801752 1.786276 0.000000 6.662597 6.499874 8.239349 10.555300 4.902243 2.124788 4.604954 4.101181 3.409968 2.695285 5.887334 6.602180 1.102089 7.603359 8.258317 7.704855 8.221685 8.426901 9.441023 9.579306 10.027441 8.218358 10.565417 4.789370 5.534047 4.790380 4.270547 3.772811 3.665883 2.434363 3.089031 0.000000 7.238731 6.178588 9.252009 11.605492 4.904594 2.123869 4.103066 4.602338 2.695255 3.409041 5.868122 6.902766 1.102296 7.921643 8.827360 8.412700 8.325364 9.323793 10.089882 10.513348 10.848498 9.065499 11.707072 4.289009 4.805341 5.528797 4.761274 3.085518 2.437252 3.663011 3.774501 1.769915 0.000000 6.473452 5.608601 8.522258 10.578267 4.592813 2.198567 4.221688 4.225837 2.787072 2.788576 5.248807 6.047499 1.099860 6.864807 7.726484 7.473574 7.194573 8.417986 8.882065 9.473191 9.670739 8.593133 10.828878 4.775620 4.908318 4.920332 4.761627 2.621114 3.104029 3.102113 2.626085 1.785710 1.785232 0.000000 4.100726 2.316646 6.826317 7.655002 4.213898 6.279062 4.928554 5.204753 5.449202 5.688226 2.846216 2.717894 7.153745 2.142258 3.507514 4.410504 1.109169 5.784813 4.373819 6.304139 5.708366 6.947887 8.589540 5.899043 4.561013 5.108156 6.145941 4.798861 6.276235 6.630006 5.084214 7.913581 7.792380 6.784913 0.000000 4.338329 3.793849 6.606145 6.918215 5.169849 6.898759 6.093591 5.763596 6.368023 6.040090 3.898523 3.227796 7.583496 2.139339 3.006234 4.194466 1.099835 5.417917 3.463525 5.638385 4.810362 7.095925 8.009507 7.087914 5.962106 5.409635 6.805076 5.631025 7.298385 6.800552 5.221373 8.195156 8.372480 7.062593 1.781305 0.000000 4.370675 3.803134 6.562657 6.747131 5.445073 7.726373 6.402310 6.262953 7.049952 6.912385 4.055709 3.315280 8.645619 2.138620 2.898215 4.140483 1.100267 5.322570 3.262551 5.480043 4.610293 6.842538 7.859002 7.277833 6.097829 5.885700 7.163040 6.467197 7.939070 7.727856 6.299159 9.299113 9.373571 8.282002 1.773866 1.774545 0.000000 4.481678 5.883842 5.352234 4.466790 6.707267 8.788360 8.006375 6.954451 8.569878 7.586682 5.560852 4.222610 9.640251 2.973126 2.166581 3.429408 3.139657 3.969789 1.089340 3.442994 2.157885 6.147163 5.804794 8.777715 8.047123 6.164338 7.813153 8.088902 9.612705 8.067840 6.942579 10.012341 10.567449 9.283561 4.240644 3.118391 2.871494 0.000000 5.236375 7.732706 4.577377 2.447130 7.981198 9.967172 9.428100 7.861169 10.049487 8.589877 7.113209 5.640538 10.847898 4.768993 3.402183 3.856823 5.439693 3.434977 2.160329 2.158088 1.090293 5.648194 3.899999 10.017195 9.669290 6.855490 8.526202 9.753378 11.141306 8.795885 8.103196 10.999566 11.855115 10.619792 6.516513 5.477057 5.249511 2.513905 0.000000 2.258510 5.325498 2.101926 4.830562 4.017824 6.004893 5.326454 3.557360 6.316226 4.919465 4.228469 3.584878 7.302379 4.469943 4.083357 2.735914 5.902644 2.678555 5.078854 4.025765 5.043746 1.096659 4.593984 5.305230 5.917894 2.795726 3.475090 6.708465 7.243675 5.053909 5.290761 7.375848 8.103314 7.691305 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0.01811 0.20882 1.17429 0.81430 0.73577 0.68064 0.88538 0.94299 0.85283 0.17037 0.22189 0.14484 1.17431 0.81382 0.75250 0.37315 0.88719 0.92603 0.80058 -0.04076 -0.07114 0.16974 1.17424 0.81383 0.74780 0.44377 0.92033 0.88736 0.84600 -0.03882 -0.18766 0.17973 1.17430 0.81371 0.76229 0.33818 0.77716 0.95613 0.84813 0.01816 -0.01495 0.19005 1.17411 0.81431 0.72018 0.72205 0.95826 0.87268 0.93331 0.25853 0.16171 0.21358 1.17423 0.81390 0.75336 0.31025 0.92728 0.77847 0.89844 0.05884 -0.00558 0.21183 1.17431 0.81402 0.74708 0.55298 0.90186 0.94305 0.79722 0.08767 0.18868 0.22435 1.17437 0.81389 0.77093 0.33297 0.81995 0.89536 0.84768 0.04630 -0.06184 0.17450 1.17432 0.81404 0.74925 0.54446 0.93706 0.88903 0.81149 0.14748 0.04475 0.23389 1.17434 0.81425 0.74963 0.69088 0.94826 0.96787 0.73235 0.18130 0.20132 0.07818 1.17434 0.81421 0.75407 0.67872 0.98851 0.69639 0.95827 0.18914 0.06461 0.18653 0.50992 0.26458 0.50149 0.24849 0.50426 0.22768 0.50937 0.27203 0.51235 0.27294 0.51254 0.27169 0.51259 0.27181 0.51282 0.28993 0.51410 0.25997 0.51394 0.25971 0.51553 0.28513 0.49919 0.20399 0.50943 0.25656 0.50926 0.25870 0.51718 0.23264 0.51256 0.23048 0.51354 0.21751 0.51666 0.25232 0.51802 0.26246 0.51248 0.23749 0.51748 0.25781 0.51868 0.26264 -0.2343 2.3438 0.8132 2.4919 -128.8397 -130.7928 -135.2506 -0.2713 8.8174 -7.5362 2.7880 0.8349 -3.6230 -0.2713 8.8174 -7.5362 9.9888 -31.7422 -83.6897 -75.4556 6.3333 -17.5249 -4.5399 -3.5514 -12.8621 11.3030 -8505.7224 -2299.8516 -863.5555 -47.3440 249.6273 115.2401 -81.5683 197.5939 -37.2268 -1816.4224 -1572.9778 -520.2027 -18.8454 78.0107 65.8999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:17,13,23,22,19,21,9,10,7,8,14,15,20,12,16,18,11,6,5,2,4,3,1/E:(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1OONNCCCCC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s14;s3s16;s15;s4s18;s19s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633035 0.000000 3.014851 6.630000 0.000000 5.003061 8.312116 2.958897 0.000000 2.943475 2.334076 5.617340 7.918091 0.000000 5.355117 4.768953 7.428975 9.931660 2.884186 0.000000 4.374687 2.782509 6.963728 9.358120 1.480495 2.481021 0.000000 2.925194 3.711545 5.007672 7.505051 1.479754 2.490362 2.471960 0.000000 5.363190 3.787718 7.856659 10.239466 2.486758 1.483606 1.540407 2.907653 0.000000 4.277920 4.501303 6.214107 8.603026 2.478776 1.480621 2.891573 1.544875 2.438585 0.000000 2.526908 1.282044 5.515031 7.412453 1.392434 4.129227 2.471362 2.572276 3.511881 3.577681 0.000000 1.444783 2.381980 4.402989 5.997893 2.488567 5.124495 3.837763 3.052625 4.798823 4.202378 1.483921 0.000000 6.666623 5.987623 8.611363 11.049311 4.294138 1.475271 3.812679 3.820218 2.461441 2.459448 5.444143 6.403460 0.000000 2.329890 3.028052 4.783934 5.657569 3.794327 6.319197 5.064453 4.346013 5.933219 5.338578 2.605640 1.390427 7.499921 0.000000 2.316114 4.375472 3.803123 4.226967 4.722758 7.169085 6.115800 4.934071 7.008143 6.017096 3.746399 2.284584 8.353220 1.456314 0.000000 1.407874 4.610673 2.488049 3.736726 4.301472 6.643986 5.744447 4.220782 6.687595 5.451902 3.676849 2.273682 7.883864 2.313296 1.419804 0.000000 3.794677 3.122008 6.254357 6.800020 4.587737 6.967613 5.614910 5.372367 6.354105 6.140540 3.268828 2.599545 8.033109 1.503344 2.630596 3.768533 0.000000 2.507676 5.973223 1.407351 2.516520 5.416862 7.540944 6.846142 5.074238 7.771325 6.288203 4.983331 3.649209 8.745353 3.680572 2.506945 1.412876 5.077780 0.000000 3.642400 5.649156 4.309915 3.687241 6.133105 8.506847 7.524077 6.282310 8.376591 7.295823 5.129717 3.689001 9.633284 2.647225 1.418909 2.444035 3.321304 2.905964 0.000000 3.745633 6.937523 2.459712 1.399428 6.670005 8.820590 8.118064 6.387614 9.017575 7.519336 6.072217 4.634003 9.975993 4.259776 2.836604 2.403773 5.433725 1.427724 2.481051 0.000000 4.161718 6.783087 3.765796 2.368086 6.948311 9.221470 8.387947 6.875938 9.258763 7.933365 6.111859 4.629813 10.348683 3.844311 2.420087 2.765740 4.700447 2.481952 1.402085 1.430278 0.000000 3.029942 6.348349 1.480442 4.196801 5.196398 7.047867 6.372443 4.686450 7.411591 6.044304 5.261504 4.435796 8.328048 5.117859 4.432608 3.051846 6.604297 2.457409 5.199257 3.657138 4.863258 0.000000 5.480789 8.949889 2.832500 1.474480 8.315174 10.234824 9.689419 7.805421 10.628499 8.969480 7.981608 6.675569 11.382220 6.582374 5.231534 4.429745 7.850442 3.046000 4.938514 2.499737 3.712598 3.788056 0.000000 4.695590 3.610222 6.983630 9.565537 2.109972 2.754226 1.107416 2.754809 2.171597 3.310532 3.210686 4.440994 4.090308 5.752753 6.662002 6.098241 6.452420 7.057168 8.080588 8.400814 8.824040 6.189007 9.730713 0.000000 4.759139 2.270116 7.527945 9.748027 2.100355 3.438647 1.101414 3.401142 2.187217 3.867844 2.497028 3.968909 4.636581 5.033691 6.227547 6.054764 5.344401 7.256778 7.603944 8.452822 8.581778 6.933848 10.147477 1.808038 0.000000 2.204262 3.963314 4.121039 6.494362 2.127282 3.439555 3.418520 1.098151 3.891476 2.183156 2.706836 2.611022 4.631711 3.768417 4.115397 3.332166 4.947554 4.120154 5.394075 5.391753 5.899400 4.058529 6.866307 3.757587 4.214440 0.000000 3.326137 4.403012 4.939236 7.679729 2.116605 2.760018 2.761482 1.107782 3.325820 2.171619 3.299672 3.759630 4.092751 5.109713 5.552715 4.627328 6.239283 5.275742 6.891583 6.668057 7.339727 4.348664 7.770484 2.581203 3.756200 1.789795 0.000000 5.503347 3.551788 8.158770 10.314870 2.797794 2.165348 2.179319 3.347077 1.119974 2.749730 3.462266 4.709837 2.788972 5.652216 6.830108 6.722210 5.849843 7.901234 8.135621 9.044319 9.123531 7.882482 10.851590 3.091451 2.470514 4.141266 4.036163 0.000000 6.359050 4.514839 8.820364 11.270691 3.433340 2.116001 2.171494 3.896393 1.105916 3.390326 4.425716 5.789151 2.663931 6.921140 8.033970 7.709401 7.265544 8.784422 9.412049 10.053552 10.307771 8.268987 11.608446 2.466782 2.552533 4.929493 4.123142 1.799262 0.000000 4.729728 5.532172 6.155451 8.588324 3.425188 2.114814 3.883296 2.170577 3.392107 1.106254 4.516407 4.923350 2.661288 6.025870 6.498719 5.789818 6.939370 6.414780 7.700971 7.633405 8.177388 6.051975 8.865809 4.111446 4.910599 2.525540 2.462404 3.758955 4.214303 0.000000 4.378852 4.341671 6.484998 8.584191 2.787312 2.163680 3.328930 2.182872 2.747624 1.121687 3.529165 4.057494 2.788812 4.980581 5.738687 5.409417 5.598810 6.348637 6.942187 7.450525 7.684370 6.528457 9.125527 4.020476 4.106934 2.478416 3.092432 2.583043 3.757378 1.799683 0.000000 6.939798 6.784003 8.537173 11.010412 4.883764 2.120163 4.595581 4.093780 3.412505 2.697497 6.085936 6.879489 1.104890 7.988497 8.687470 8.096676 8.650100 8.808909 9.925565 10.036388 10.515434 8.296182 11.268366 4.738575 5.523500 4.783556 4.225284 3.802736 3.662227 2.422563 3.138056 0.000000 7.470369 6.454918 9.476116 11.991717 4.884755 2.118848 4.087952 4.603152 2.696789 3.409203 6.056060 7.158245 1.104778 8.288954 9.214656 8.747942 8.761234 9.636096 10.531259 10.902389 11.280505 9.070972 12.279086 4.225736 4.798976 5.520043 4.741767 3.134707 2.422795 3.659819 3.801072 1.787655 0.000000 6.902140 6.006097 8.975568 11.214834 4.613068 2.177876 4.243185 4.251589 2.802552 2.801788 5.562937 6.478124 1.119474 7.423493 8.335957 8.032799 7.792264 8.965995 9.552162 10.106137 10.344322 8.844482 11.680749 4.757983 4.925368 4.927298 4.761265 2.666351 3.092703 3.089817 2.666708 1.799710 1.799213 0.000000 4.140791 2.380584 6.888953 7.745168 4.176407 6.445285 4.974981 5.165644 5.654564 5.817071 2.872168 2.747053 7.476019 2.154228 3.521027 4.450746 1.099618 5.832840 4.379147 6.357504 5.735287 7.071085 8.717297 5.884197 4.569943 4.959960 6.058931 5.081496 6.486425 6.728520 5.268066 8.199028 8.114051 7.210251 0.000000 4.389287 3.979192 6.623881 6.894609 5.241995 7.344052 6.298874 5.848430 6.835770 6.425169 4.036576 3.310317 8.272326 2.160579 2.960043 4.194947 1.106727 5.402218 3.339729 5.587111 4.708372 7.175099 8.073430 7.199498 6.105168 5.331788 6.796460 6.216696 7.781304 7.148837 5.729807 8.842456 9.064318 7.906981 1.802767 0.000000 4.384203 3.707386 6.633267 6.889018 5.387975 7.918906 6.358896 6.254925 7.228828 7.136466 4.012843 3.316921 9.036390 2.155547 2.946712 4.178299 1.106502 5.384317 3.341114 5.571462 4.704479 6.949641 7.945440 7.127183 5.976664 5.832140 7.037210 6.765521 8.087433 7.943099 6.656760 9.674022 9.722935 8.830130 1.783796 1.781514 0.000000 4.511070 5.920398 5.403382 4.541420 6.728810 9.099207 8.054424 7.011235 8.857902 7.932790 5.603794 4.266438 10.176390 3.001087 2.195539 3.447333 3.155054 3.999872 1.093994 3.470138 2.173506 6.272157 5.862122 8.702139 8.023150 6.176563 7.708573 8.498116 9.876033 8.406640 7.463637 10.535249 11.061324 9.997271 4.254516 2.971453 2.986530 0.000000 5.255764 7.773643 4.608514 2.494914 8.028097 10.275025 9.465088 7.949147 10.317452 8.966046 7.160257 5.682232 11.369948 4.797044 3.427788 3.858479 5.468934 3.443965 2.181497 2.151961 1.094075 5.760527 3.901904 9.914595 9.635244 6.957047 8.417361 10.144684 11.371347 9.179633 8.674782 11.518388 12.318577 11.327977 6.544602 5.358711 5.357741 2.528119 0.000000 2.340174 5.426713 2.140433 4.954242 4.133142 6.014213 5.275510 3.665150 6.327352 5.081500 4.311294 3.684317 7.336297 4.596037 4.212134 2.855837 6.066479 2.785361 5.232412 4.162807 5.184507 1.102651 4.763315 5.093168 5.861651 3.156728 3.312392 6.826684 7.172803 5.189066 5.614812 7.374607 8.048326 7.869819 6.391723 6.696270 6.507294 6.261185 6.183795 0.000000 3.973985 7.234439 2.060678 4.701564 5.840810 7.341279 6.918317 5.139677 7.867279 6.382384 6.105052 5.392344 8.546287 6.148326 5.465170 4.062905 7.644366 3.335447 6.186636 4.421587 5.732411 1.100456 4.012957 6.612221 7.579733 4.583129 4.625656 8.431886 8.674332 6.223468 6.976018 8.388995 9.265789 9.145927 8.081209 8.183037 8.030403 7.272710 6.562077 1.809031 0.000000 3.450128 6.514908 2.136234 4.223266 5.677298 7.783907 6.798094 5.416273 7.984112 6.862916 5.570380 4.725013 9.130295 5.277916 4.557048 3.327484 6.697586 2.747409 5.219084 3.731031 4.856931 1.107120 3.732276 6.586857 7.219595 4.855935 5.084860 8.448836 8.801112 6.981540 7.329400 9.180486 9.820891 9.649256 7.193315 7.358308 6.871526 6.249053 5.692596 1.806931 1.809569 0.000000 5.319941 8.914492 2.392109 2.135532 8.002175 9.678310 9.352217 7.321900 10.204558 8.410366 7.845646 6.623937 10.768544 6.718664 5.455472 4.453244 8.076836 3.047398 5.376524 2.906022 4.262198 3.367168 1.100762 9.342156 9.915947 6.395040 7.212518 10.486835 11.173323 8.195287 8.634921 10.569157 11.668672 11.111871 8.872806 8.294928 8.309595 6.371178 4.604567 4.348283 3.365675 3.586961 0.000000 6.561428 10.002283 3.911130 2.045957 9.409157 11.298074 10.788785 8.882844 11.715203 10.013253 9.054420 7.722862 12.417963 7.544691 6.150634 5.460890 8.747938 4.095656 5.679104 3.340837 4.350335 4.838258 1.101222 10.829898 11.242232 7.929179 8.846318 11.923961 12.700521 9.870711 10.147090 12.271132 13.328680 12.701857 9.659446 8.911259 8.788120 6.506202 4.276866 5.841398 4.959946 4.732175 1.814559 0.000000 5.319154 8.659642 2.855037 2.136274 8.115006 10.199104 9.428356 7.739259 10.491245 9.026006 7.753055 6.508669 11.432640 6.475624 5.199496 4.360262 7.752041 3.078134 5.026126 2.759235 3.935045 3.420878 1.106602 9.401319 9.822823 6.886464 7.630506 10.769305 11.425528 9.009129 9.254354 11.383821 12.268582 11.790354 8.573538 8.116163 7.757868 5.958855 4.224601 4.427156 3.718415 3.064965 1.802826 1.807097 0.000000 0.4680685 0.1324646 0.1127921 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14027 LenP2D= 43608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.21D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1069.60279943720 -1069.50536989504 0.097429542157 -1069.81069854566 -0.305328650621 -1069.89950681918 -0.088808273521 -1069.96810702201 -0.068600202826 -1069.97438630441 -0.006279282404 -1069.97550551232 -0.001119207904 -1069.97575537769 -0.000249865377 -1069.97577469345 -0.000019315754 -1069.97562719875 0.000147494700 -1069.97562700406 0.000000194690 -1069.97562786401 -0.000000859956 -1069.97562815791 -0.000000293896 -1069.97562822276 -0.000000064847 -1069.97562822784 -0.000000005084 -1069.97562822802 -0.000000000178 -1069.97562822812 -0.000000000098 -1069.97562822810 0.000000000015 -1069.97562823 18 1.065687756099e+03 -6.477943148131e+03 2.352032347096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.21964822e-02 9.22111216e-01 3.19920707e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003228076 0.001181172 0.000085985 0.024088466 -0.065863867 -0.016511184 0.004853540 0.005353185 0.004545991 -0.009870851 0.004454838 0.002846015 0.001567781 0.003596883 0.012072308 -0.000463551 -0.011516500 0.014058804 -0.001334159 -0.003751988 -0.012031742 -0.007969192 0.009901738 -0.000830829 0.002189421 0.010203044 -0.005311551 0.006481488 0.010382128 -0.009433618 -0.014900157 0.050591303 0.006626861 0.013709861 0.008618393 -0.004131282 0.001555045 0.012021526 -0.012379818 -0.007983333 0.005253761 0.000583294 0.010708607 0.006636016 -0.006524620 -0.014038649 -0.002912393 0.003801480 0.013380647 -0.019018672 -0.002334289 0.003502062 -0.008753669 0.004515098 0.004486827 -0.014480497 0.002350209 -0.001650473 -0.021300457 0.007333873 -0.002874608 0.003318026 -0.000459584 0.005802561 0.012194696 0.002938201 -0.011717094 0.004828749 0.008246559 0.000072133 -0.001657933 0.005073742 -0.004116840 0.006327669 0.005628339 0.010697095 -0.002762618 -0.003593752 0.001805530 -0.003307167 0.004958915 -0.002930263 -0.001718560 0.003393099 -0.002904652 0.000603538 0.000360701 0.000432392 -0.002116849 -0.002021240 0.000227622 -0.005718275 0.001561030 -0.001282834 0.001478716 0.001568722 0.001943944 -0.001236248 -0.000724612 -0.003187418 -0.008565999 0.005344010 -0.004324956 0.002972201 0.001914478 -0.001757182 -0.001097569 0.004830870 -0.004191997 -0.001534472 -0.000395456 -0.001548592 -0.003217362 0.001386743 -0.002344656 0.000907737 0.000384474 0.003423667 0.000298687 -0.004516864 0.002777909 0.003806987 -0.008157747 -0.003931917 -0.002221360 -0.008457394 -0.001288539 0.004963866 -0.000745536 -0.002865002 0.007407772 -0.002134783 -0.001001609 0.005449825 -0.005713901 0.065863867 0.009929866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.99262160706 -1069.99263246387 -0.000010856809 -1069.99263230512 0.000000158745 -1069.99263249038 -0.000000185261 -1069.99263251121 -0.000000020828 -1069.99263251358 -0.000000002371 -1069.99263251363 -0.000000000052 -1069.99263251369 -0.000000000058 -1069.99263251 8 1.064903467536e+03 -6.417646203670e+03 2.322400971092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.829196 -18.793578 -18.789356 -18.725289 -14.029836 -13.994454 -10.002101 -9.972229 -9.970984 -9.967108 -9.962201 -9.948255 -9.942188 -9.932686 -9.925785 -9.925588 -9.925010 -9.922674 -9.916155 -9.914382 -9.912619 -9.907193 -9.888539 -1.014251 -0.972122 -0.955218 -0.937937 -0.866263 -0.828757 -0.784831 -0.743718 -0.702909 -0.693557 -0.686219 -0.671259 -0.646471 -0.635588 -0.624023 -0.601465 -0.591630 -0.567525 -0.553252 -0.535794 -0.515396 -0.488130 -0.477654 -0.462302 -0.460909 -0.443088 -0.427989 -0.426250 -0.422311 -0.420488 -0.415816 -0.408893 -0.399136 -0.398863 -0.397868 -0.390482 -0.387351 -0.367903 -0.363569 -0.362850 -0.359552 -0.349845 -0.346462 -0.339096 -0.334065 -0.331601 -0.325735 -0.324087 -0.319352 -0.315290 -0.305495 -0.301772 -0.295615 -0.286755 -0.274348 -0.247975 -0.226904 -0.208021 -0.203835 -0.198055 -0.179412 -0.168402 -0.072015 -0.032257 -0.011596 0.011474 0.035329 0.052738 0.066416 0.076052 0.086058 0.087633 0.093910 0.098846 0.106116 0.110645 0.110926 0.115952 0.123586 0.127300 0.132384 0.141650 0.145102 0.146097 0.151586 0.156960 0.158265 0.161622 0.166771 0.168223 0.170374 0.170991 0.177684 0.181221 0.182049 0.183875 0.189777 0.193163 0.195362 0.196107 0.207255 0.215779 0.219864 0.221029 0.222770 0.235953 0.242621 0.245833 0.248569 0.253129 0.253620 0.256441 0.272989 0.274427 0.277387 0.288564 0.291188 0.298836 0.303744 0.307529 0.323273 0.328696 0.329688 0.331372 0.337045 0.345100 0.347769 0.352656 0.354016 0.360716 0.364397 0.368016 0.375920 0.376682 0.382889 0.390412 0.397764 0.405098 0.416041 0.418712 0.423134 0.434859 0.439453 0.447037 0.454457 0.466301 0.469261 0.477482 0.484012 0.500725 0.509910 0.519032 0.526589 0.541008 0.552183 0.563274 0.575855 0.597262 0.598938 0.614943 0.618156 0.629819 0.652942 0.669127 0.696806 0.708957 0.742980 0.745717 0.757519 0.772845 0.788924 0.800247 0.815111 0.832334 0.844639 0.847222 0.858875 0.865456 0.884434 0.891604 0.895954 0.905722 0.914870 0.923893 0.934084 0.946800 0.960516 0.973816 0.989744 1.002662 1.011811 1.017352 1.027621 1.035183 1.036721 1.042821 1.060093 1.072830 1.077491 1.095040 1.102589 1.110650 1.120923 1.127813 1.136596 1.140587 1.151580 1.162676 1.172854 1.186473 1.193614 1.198346 1.204381 1.220111 1.225299 1.255337 1.274118 1.286027 1.306322 1.352944 1.414348 1.481160 1.499121 1.528740 1.704344 1.726024 1.765240 1.840576 22.270838 22.469027 22.490520 22.510165 22.524294 22.564418 22.567148 22.573715 22.576658 22.606340 22.622270 22.639382 22.656825 22.670391 22.712577 22.755735 22.815512 31.508689 31.525087 41.530699 41.552213 41.572810 41.577175 29.115702 29.117336 29.116767 29.117779 22.046379 22.049638 15.956586 15.955161 15.956554 15.952139 15.953896 15.958367 15.958592 15.957240 15.953973 15.957842 15.957150 15.957878 15.951556 15.957587 15.954876 15.954570 15.955646 2.455576 2.480708 2.623670 2.393720 1.875389 1.974323 1.648444 1.718986 1.512394 1.716507 1.719398 1.617958 1.660540 1.552550 1.641140 1.647684 1.499849 1.616795 1.690744 1.520794 1.573939 1.662623 1.419132 1.532733 1.674895 1.738848 1.270268 1.361009 1.293027 1.134140 1.184923 1.234799 1.198510 1.352047 1.352080 1.230254 1.328969 1.404125 1.228315 1.355164 1.227109 1.508834 1.516914 1.592772 1.460790 1.433458 1.555156 1.391234 1.568049 1.189205 1.647493 1.550679 1.824960 2.016947 1.694105 2.076011 1.733566 1.780986 2.053671 2.184900 1.872685 1.662028 1.863097 1.685015 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-0.04855 -0.18663 0.18951 1.17433 0.81374 0.76226 0.35190 0.76582 0.95176 0.85132 0.01275 -0.02273 0.20121 1.17415 0.81431 0.72146 0.72698 0.96054 0.85809 0.92601 0.26321 0.16233 0.19901 1.17430 0.81393 0.75384 0.34358 0.91762 0.76597 0.89036 0.04150 0.00191 0.20738 1.17434 0.81405 0.74636 0.56640 0.89393 0.93866 0.79086 0.08592 0.18429 0.23118 1.17443 0.81394 0.76782 0.36238 0.80844 0.88179 0.84301 0.04392 -0.07422 0.18213 1.17435 0.81406 0.74935 0.55301 0.93464 0.88409 0.80465 0.14153 0.04218 0.24126 1.17437 0.81430 0.74805 0.69564 0.92556 0.95013 0.75124 0.17638 0.19653 0.09501 1.17438 0.81431 0.75106 0.68082 0.96775 0.76467 0.89301 0.19142 0.10197 0.16050 0.51219 0.26327 0.50546 0.23811 0.51155 0.23190 0.51207 0.27218 0.50937 0.28667 0.51464 0.26907 0.51449 0.26778 0.50891 0.30273 0.51294 0.26326 0.51286 0.26230 0.50877 0.30079 0.50361 0.20604 0.50743 0.26779 0.50650 0.26077 0.51457 0.23778 0.51081 0.23648 0.51072 0.22495 0.51387 0.25399 0.51198 0.27140 0.51057 0.23723 0.51407 0.25697 0.51307 0.27838 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.314435 -0.295912 -0.298938 -0.275517 -0.140169 -0.061359 -0.376102 -0.382125 -0.375516 -0.362450 0.143189 0.045145 -0.612970 0.204224 0.207887 0.137638 -0.806091 0.089613 -0.425985 0.196363 -0.339135 -0.527205 -0.499897 0.224542 0.256432 0.256554 0.215758 0.203963 0.216289 0.217732 0.188358 0.223802 0.224846 0.190440 0.290355 0.224781 0.232732 0.247653 0.252719 0.264334 0.232135 0.216615 0.252197 0.228960 0.208549 0.00000 1.27280312e-01 1.08192487e+00 7.34259205e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3235 2.7500 0.1866 2.7752 -123.4050 -130.7614 -137.2900 2.5487 11.6058 -9.6938 7.0805 -0.2759 -6.8045 2.5487 11.6058 -9.6938 18.1183 -23.9317 -97.6551 -73.3855 18.8752 -37.3974 3.4366 -4.0892 -18.7805 20.0957 -8858.1816 -2355.3584 -784.9326 -56.3224 283.2321 88.2949 -100.5056 173.5825 -47.6895 -1904.3942 -1712.3271 -532.1626 -49.7352 95.0686 71.8620 0 -1069.9926325 9.836E-9 6.511E-6 5.2641696,-0.2051562,-5.0590134,1.8949201,8.628616,-7.2070778 C01 [X(C17H22N2O4)] 0.1272803 1.0819249 0.0734259 @ 0.000004410 -0.000003222 -0.000012347 -0.000004656 -0.000012465 -0.000002753 0.000014888 -0.000007064 -0.000004754 0.000013468 -0.000006222 -0.000009992 -0.000000407 -0.000012511 -0.000005055 -0.000001960 -0.000010521 0.000004655 0.000004353 0.000005944 -0.000008391 -0.000002812 0.000002496 0.000002494 -0.000003199 0.000006847 0.000008490 0.000010169 0.000000554 -0.000007410 -0.000006378 0.000027130 -0.000002056 -0.000003934 -0.000004699 0.000013795 -0.000001373 -0.000006313 -0.000003551 0.000019967 -0.000001794 -0.000014121 -0.000002590 -0.000004977 0.000000665 -0.000005584 -0.000001716 0.000008806 -0.000014871 0.000007794 -0.000009369 0.000000973 0.000007520 -0.000000185 -0.000003855 0.000005083 -0.000007077 -0.000010531 0.000014620 0.000013790 0.000002175 -0.000002010 -0.000000133 -0.000007947 0.000000999 0.000013105 -0.000000423 -0.000006876 0.000016091 -0.000004125 0.000004013 -0.000002483 -0.000003281 0.000002983 -0.000002318 -0.000003372 -0.000002394 0.000001568 -0.000000249 -0.000001020 0.000001519 0.000001775 -0.000001023 -0.000003807 -0.000000403 0.000000143 -0.000003397 0.000000967 -0.000002340 0.000004686 -0.000002264 -0.000001297 -0.000000882 0.000002595 -0.000003606 0.000001038 0.000002594 -0.000001008 0.000001314 0.000002637 -0.000000550 -0.000002581 0.000002785 -0.000003128 -0.000005031 0.000002715 -0.000000150 -0.000006639 0.000001983 0.000000791 -0.000005792 0.000000139 -0.000000541 -0.000002997 0.000001267 -0.000002735 0.000000697 -0.000001622 0.000004928 0.000002784 -0.000000517 0.000002070 0.000005860 0.000001354 0.000004332 0.000005734 -0.000003344 -0.000001522 0.000005223 0.000000527 -0.000000734 0.000005922 -0.000002045 0.000004193 0.000004881 296.1928999999998 AuxInfo=1/0/N:17,13,23,22,19,21,9,10,7,8,14,15,20,12,16,18,11,6,5,2,4,3,1/E:(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1OONNCCCCC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s14;s3s16;s15;s4s18;s19s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000218483 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:17,13,23,22,19,21,9,10,7,8,14,15,20,12,16,18,11,6,5,2,4,3,1/E:(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1OONNCCCCC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s14;s3s16;s15;s4s18;s19s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2656.inp" -scrdir="/scratch/" chk=000218483-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 000218483 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000034 0.070302 0.025768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.948409e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1960.3491055037 274 640 274 85 85 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 45 45 45 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 0 296.1928999999998 AuxInfo=1/0/N:17,13,23,22,19,21,9,10,7,8,14,15,20,12,16,18,11,6,5,2,4,3,1/E:(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1OONNCCCCC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s14;s3s16;s15;s4s18;s19s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633035 0.000000 3.014851 6.630000 0.000000 5.003062 8.312116 2.958897 0.000000 2.943475 2.334077 5.617341 7.918091 0.000000 5.355118 4.768954 7.428976 9.931660 2.884186 0.000000 4.374687 2.782510 6.963728 9.358120 1.480495 2.481021 0.000000 2.925193 3.711546 5.007672 7.505050 1.479754 2.490362 2.471961 0.000000 5.363190 3.787718 7.856659 10.239466 2.486758 1.483606 1.540407 2.907654 0.000000 4.277920 4.501303 6.214108 8.603026 2.478776 1.480621 2.891573 1.544876 2.438585 0.000000 2.526908 1.282044 5.515031 7.412452 1.392434 4.129228 2.471362 2.572276 3.511881 3.577681 0.000000 1.444783 2.381980 4.402989 5.997894 2.488567 5.124495 3.837762 3.052625 4.798822 4.202377 1.483920 0.000000 6.666623 5.987623 8.611364 11.049311 4.294138 1.475271 3.812679 3.820219 2.461441 2.459448 5.444143 6.403460 0.000000 2.329889 3.028052 4.783934 5.657569 3.794328 6.319198 5.064453 4.346013 5.933219 5.338578 2.605641 1.390428 7.499922 0.000000 2.316114 4.375472 3.803123 4.226968 4.722758 7.169085 6.115799 4.934070 7.008142 6.017096 3.746399 2.284584 8.353221 1.456314 0.000000 1.407874 4.610674 2.488049 3.736726 4.301472 6.643987 5.744447 4.220782 6.687595 5.451903 3.676849 2.273683 7.883865 2.313295 1.419804 0.000000 3.794677 3.122008 6.254357 6.800020 4.587738 6.967613 5.614911 5.372368 6.354106 6.140541 3.268828 2.599546 8.033109 1.503345 2.630596 3.768533 0.000000 2.507676 5.973223 1.407351 2.516520 5.416862 7.540945 6.846141 5.074237 7.771324 6.288203 4.983331 3.649209 8.745353 3.680571 2.506945 1.412876 5.077780 0.000000 3.642400 5.649156 4.309915 3.687240 6.133105 8.506847 7.524078 6.282310 8.376592 7.295823 5.129717 3.689002 9.633285 2.647225 1.418909 2.444035 3.321304 2.905964 0.000000 3.745633 6.937523 2.459712 1.399428 6.670005 8.820591 8.118064 6.387614 9.017575 7.519337 6.072217 4.634003 9.975993 4.259775 2.836604 2.403773 5.433725 1.427724 2.481050 0.000000 4.161718 6.783087 3.765795 2.368086 6.948311 9.221470 8.387947 6.875938 9.258763 7.933366 6.111859 4.629814 10.348683 3.844311 2.420088 2.765740 4.700448 2.481952 1.402085 1.430277 0.000000 3.029942 6.348350 1.480442 4.196801 5.196398 7.047867 6.372443 4.686450 7.411591 6.044305 5.261505 4.435796 8.328049 5.117860 4.432608 3.051846 6.604298 2.457409 5.199258 3.657139 4.863258 0.000000 5.480789 8.949889 2.832500 1.474480 8.315174 10.234824 9.689419 7.805420 10.628499 8.969480 7.981608 6.675569 11.382220 6.582374 5.231534 4.429745 7.850442 3.046000 4.938514 2.499737 3.712597 3.788056 0.000000 4.695589 3.610223 6.983630 9.565537 2.109971 2.754226 1.107416 2.754809 2.171597 3.310531 3.210686 4.440993 4.090308 5.752753 6.662001 6.098241 6.452421 7.057168 8.080589 8.400814 8.824040 6.189007 9.730713 0.000000 4.759138 2.270115 7.527945 9.748026 2.100355 3.438648 1.101415 3.401142 2.187217 3.867844 2.497028 3.968907 4.636582 5.033691 6.227546 6.054763 5.344401 7.256778 7.603944 8.452821 8.581778 6.933849 10.147477 1.808039 0.000000 2.204262 3.963314 4.121039 6.494362 2.127282 3.439555 3.418519 1.098151 3.891476 2.183157 2.706836 2.611022 4.631711 3.768417 4.115397 3.332166 4.947554 4.120154 5.394075 5.391753 5.899401 4.058529 6.866307 3.757587 4.214440 0.000000 3.326137 4.403012 4.939237 7.679729 2.116605 2.760018 2.761481 1.107782 3.325819 2.171619 3.299672 3.759630 4.092752 5.109714 5.552715 4.627328 6.239283 5.275742 6.891584 6.668058 7.339728 4.348665 7.770484 2.581202 3.756200 1.789795 0.000000 5.503347 3.551788 8.158770 10.314870 2.797794 2.165348 2.179320 3.347077 1.119974 2.749730 3.462267 4.709836 2.788972 5.652217 6.830108 6.722210 5.849843 7.901234 8.135622 9.044319 9.123532 7.882483 10.851591 3.091451 2.470514 4.141266 4.036163 0.000000 6.359050 4.514839 8.820363 11.270690 3.433339 2.116001 2.171493 3.896393 1.105916 3.390326 4.425716 5.789150 2.663931 6.921140 8.033969 7.709401 7.265544 8.784421 9.412049 10.053552 10.307770 8.268987 11.608446 2.466781 2.552533 4.929492 4.123141 1.799262 0.000000 4.729728 5.532172 6.155452 8.588324 3.425187 2.114814 3.883296 2.170577 3.392107 1.106254 4.516408 4.923350 2.661289 6.025870 6.498719 5.789818 6.939371 6.414780 7.700971 7.633405 8.177388 6.051975 8.865809 4.111446 4.910599 2.525540 2.462404 3.758955 4.214303 0.000000 4.378852 4.341672 6.484999 8.584191 2.787312 2.163680 3.328930 2.182872 2.747624 1.121686 3.529165 4.057494 2.788812 4.980581 5.738687 5.409417 5.598810 6.348637 6.942187 7.450525 7.684371 6.528457 9.125527 4.020475 4.106934 2.478416 3.092432 2.583043 3.757378 1.799682 0.000000 6.939799 6.784004 8.537174 11.010412 4.883764 2.120162 4.595582 4.093781 3.412505 2.697498 6.085937 6.879489 1.104890 7.988498 8.687470 8.096677 8.650100 8.808910 9.925565 10.036388 10.515435 8.296183 11.268367 4.738575 5.523500 4.783557 4.225284 3.802736 3.662227 2.422563 3.138056 0.000000 7.470369 6.454917 9.476116 11.991716 4.884754 2.118847 4.087952 4.603152 2.696789 3.409203 6.056059 7.158244 1.104777 8.288954 9.214655 8.747942 8.761234 9.636096 10.531259 10.902388 11.280505 9.070972 12.279086 4.225735 4.798976 5.520042 4.741767 3.134707 2.422795 3.659819 3.801071 1.787655 0.000000 6.902141 6.006097 8.975568 11.214834 4.613068 2.177876 4.243185 4.251589 2.802551 2.801788 5.562938 6.478123 1.119474 7.423494 8.335957 8.032800 7.792264 8.965996 9.552162 10.106137 10.344322 8.844482 11.680749 4.757983 4.925368 4.927298 4.761265 2.666350 3.092704 3.089817 2.666708 1.799710 1.799212 0.000000 4.140791 2.380584 6.888953 7.745168 4.176408 6.445286 4.974981 5.165644 5.654564 5.817071 2.872168 2.747053 7.476019 2.154228 3.521027 4.450746 1.099618 5.832839 4.379147 6.357504 5.735287 7.071085 8.717297 5.884197 4.569942 4.959960 6.058932 5.081496 6.486424 6.728520 5.268067 8.199028 8.114051 7.210251 0.000000 4.389287 3.979191 6.623881 6.894610 5.241996 7.344052 6.298875 5.848430 6.835770 6.425169 4.036576 3.310317 8.272326 2.160579 2.960043 4.194947 1.106727 5.402218 3.339730 5.587111 4.708373 7.175099 8.073430 7.199498 6.105167 5.331788 6.796460 6.216695 7.781303 7.148837 5.729807 8.842456 9.064317 7.906981 1.802767 0.000000 4.384203 3.707386 6.633267 6.889018 5.387976 7.918907 6.358896 6.254925 7.228829 7.136466 4.012843 3.316922 9.036391 2.155548 2.946712 4.178299 1.106502 5.384317 3.341115 5.571462 4.704480 6.949641 7.945440 7.127183 5.976663 5.832141 7.037211 6.765521 8.087433 7.943099 6.656760 9.674023 9.722935 8.830130 1.783796 1.781514 0.000000 4.511069 5.920398 5.403382 4.541420 6.728810 9.099207 8.054424 7.011235 8.857902 7.932790 5.603793 4.266438 10.176391 3.001087 2.195540 3.447332 3.155054 3.999871 1.093994 3.470137 2.173506 6.272157 5.862122 8.702139 8.023149 6.176563 7.708573 8.498116 9.876033 8.406640 7.463637 10.535249 11.061323 9.997271 4.254516 2.971453 2.986530 0.000000 5.255764 7.773643 4.608513 2.494915 8.028096 10.275025 9.465087 7.949146 10.317451 8.966045 7.160257 5.682232 11.369948 4.797044 3.427788 3.858478 5.468933 3.443964 2.181496 2.151961 1.094075 5.760527 3.901904 9.914594 9.635243 6.957046 8.417361 10.144684 11.371346 9.179633 8.674782 11.518388 12.318576 11.327977 6.544602 5.358711 5.357740 2.528118 0.000000 2.340175 5.426713 2.140433 4.954242 4.133142 6.014213 5.275509 3.665150 6.327352 5.081501 4.311294 3.684317 7.336297 4.596037 4.212134 2.855838 6.066479 2.785361 5.232413 4.162808 5.184507 1.102652 4.763316 5.093168 5.861651 3.156728 3.312392 6.826684 7.172803 5.189066 5.614811 7.374608 8.048325 7.869820 6.391723 6.696271 6.507294 6.261185 6.183795 0.000000 3.973985 7.234439 2.060678 4.701564 5.840810 7.341279 6.918317 5.139677 7.867279 6.382384 6.105052 5.392344 8.546288 6.148326 5.465170 4.062904 7.644366 3.335447 6.186635 4.421587 5.732410 1.100456 4.012958 6.612221 7.579733 4.583129 4.625656 8.431886 8.674332 6.223468 6.976017 8.388995 9.265788 9.145927 8.081208 8.183037 8.030403 7.272709 6.562077 1.809031 0.000000 3.450128 6.514908 2.136235 4.223267 5.677298 7.783908 6.798094 5.416273 7.984112 6.862916 5.570380 4.725013 9.130296 5.277916 4.557048 3.327484 6.697586 2.747409 5.219085 3.731032 4.856931 1.107120 3.732277 6.586857 7.219594 4.855935 5.084860 8.448836 8.801112 6.981540 7.329400 9.180487 9.820890 9.649256 7.193315 7.358308 6.871526 6.249053 5.692596 1.806931 1.809569 0.000000 5.319941 8.914492 2.392109 2.135531 8.002176 9.678310 9.352216 7.321900 10.204558 8.410366 7.845646 6.623937 10.768545 6.718663 5.455472 4.453243 8.076836 3.047398 5.376523 2.906022 4.262197 3.367168 1.100762 9.342156 9.915947 6.395040 7.212518 10.486835 11.173323 8.195287 8.634921 10.569158 11.668671 11.111872 8.872806 8.294927 8.309594 6.371177 4.604566 4.348283 3.365675 3.586962 0.000000 6.561428 10.002283 3.911129 2.045957 9.409157 11.298074 10.788784 8.882843 11.715203 10.013252 9.054419 7.722862 12.417963 7.544691 6.150634 5.460890 8.747938 4.095656 5.679103 3.340837 4.350335 4.838257 1.101221 10.829898 11.242232 7.929178 8.846317 11.923961 12.700520 9.870710 10.147089 12.271132 13.328679 12.701857 9.659446 8.911259 8.788120 6.506202 4.276866 5.841397 4.959945 4.732175 1.814558 0.000000 5.319155 8.659642 2.855037 2.136275 8.115006 10.199105 9.428356 7.739259 10.491246 9.026006 7.753055 6.508670 11.432641 6.475624 5.199496 4.360262 7.752041 3.078134 5.026126 2.759236 3.935045 3.420878 1.106603 9.401319 9.822823 6.886464 7.630507 10.769305 11.425528 9.009130 9.254355 11.383822 12.268582 11.790355 8.573539 8.116164 7.757868 5.958855 4.224601 4.427156 3.718416 3.064965 1.802826 1.807096 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:17,13,23,22,19,21,9,10,7,8,14,15,20,12,16,18,11,6,5,2,4,3,1/E:(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1OONNCCCCC3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s14;s3s16;s15;s4s18;s19s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s19;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4680685 0.1324646 0.1127921 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= 16653 NPrTT= 84804 LenC2= 14027 LenP2D= 43608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.21D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1069.62167860999 -1069.71152996656 -0.089851356569 -1069.76155231201 -0.050022345445 -1069.29986006252 0.461692249493 -1069.96147948824 -0.661619425725 -1069.97887132559 -0.017391837352 -1069.99150677114 -0.012635445550 -1069.99252139321 -0.001014622071 -1069.99254968764 -0.000028294423 -1069.99255910711 -0.000009419470 -1069.99255611029 0.000002996822 -1069.99255600721 0.000000103077 -1069.99255662670 -0.000000619492 -1069.99255685614 -0.000000229436 -1069.99255688230 -0.000000026161 -1069.99255688391 -0.000000001610 -1069.99255688417 -0.000000000257 -1069.99255688423 -0.000000000068 -1069.99255688423 0.000000000000 -1069.99255688 19 1.064903948128e+03 -6.417646739614e+03 2.322401129098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133252. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 7.29D+02 2.02D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.64D+02 3.92D+00. 135 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 9.37D-01 5.68D-02. 135 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 3.39D-04 1.00D-03. 85 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 3.68D-08 1.55D-05. 9 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 3.53D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.51D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 636 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.972 4.243 229.711 22.284 -9.507 142.759 543.615 8.046 455.523 82.035 -21.840 245.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4812.600S 2017-11-29T04:24:28.000+01:00 -18.82920 -18.79357 -18.78935 -18.72529 -14.02983 -13.99443 -10.00210 -9.97223 -9.97098 -9.96711 -9.96220 -9.94825 -9.94219 -9.93268 -9.92579 -9.92557 -9.92500 -9.92266 -9.91616 -9.91438 -9.91262 -9.90719 -9.88854 -1.01425 -0.97212 -0.95522 -0.93794 -0.86625 -0.82876 -0.78483 -0.74372 -0.70291 -0.69356 -0.68622 -0.67125 -0.64647 -0.63559 -0.62402 -0.60147 -0.59163 -0.56752 -0.55325 -0.53579 -0.51539 -0.48813 -0.47765 -0.46230 -0.46091 -0.44309 -0.42799 -0.42625 -0.42230 -0.42048 -0.41581 -0.40889 -0.39913 -0.39886 -0.39787 -0.39048 -0.38735 -0.36790 -0.36357 -0.36285 -0.35955 -0.34984 -0.34646 -0.33910 -0.33407 -0.33160 -0.32573 -0.32409 -0.31935 -0.31529 -0.30549 -0.30177 -0.29561 -0.28676 -0.27435 -0.24797 -0.22690 -0.20802 -0.20384 -0.19806 -0.17941 -0.16840 -0.07202 -0.03226 -0.01160 0.01148 0.03533 0.05274 0.06641 0.07606 0.08606 0.08764 0.09392 0.09886 0.10612 0.11064 0.11092 0.11596 0.12359 0.12730 0.13239 0.14165 0.14510 0.14609 0.15159 0.15696 0.15826 0.16163 0.16678 0.16822 0.17037 0.17099 0.17769 0.18122 0.18205 0.18388 0.18977 0.19316 0.19536 0.19611 0.20726 0.21578 0.21987 0.22103 0.22277 0.23596 0.24264 0.24585 0.24857 0.25313 0.25363 0.25643 0.27299 0.27442 0.27740 0.28859 0.29118 0.29883 0.30375 0.30753 0.32327 0.32870 0.32970 0.33137 0.33705 0.34509 0.34776 0.35267 0.35400 0.36072 0.36440 0.36801 0.37593 0.37670 0.38291 0.39042 0.39777 0.40509 0.41607 0.41873 0.42314 0.43486 0.43948 0.44707 0.45447 0.46631 0.46925 0.47748 0.48403 0.50073 0.50991 0.51903 0.52660 0.54102 0.55216 0.56328 0.57588 0.59726 0.59895 0.61497 0.61814 0.62982 0.65296 0.66913 0.69680 0.70896 0.74297 0.74573 0.75749 0.77285 0.78898 0.80025 0.81517 0.83235 0.84463 0.84724 0.85886 0.86549 0.88445 0.89163 0.89597 0.90573 0.91487 0.92389 0.93410 0.94681 0.96052 0.97382 0.98975 1.00268 1.01182 1.01735 1.02762 1.03518 1.03672 1.04284 1.06010 1.07282 1.07750 1.09504 1.10259 1.11063 1.12092 1.12782 1.13661 1.14059 1.15159 1.16267 1.17286 1.18648 1.19363 1.19834 1.20441 1.22012 1.22529 1.25535 1.27412 1.28600 1.30632 1.35290 1.41435 1.48114 1.49912 1.52871 1.70435 1.72603 1.76524 1.84056 22.27084 22.46903 22.49053 22.51017 22.52429 22.56442 22.56715 22.57372 22.57666 22.60634 22.62228 22.63938 22.65682 22.67040 22.71258 22.75574 22.81551 31.50870 31.52510 41.53070 41.55222 41.57281 41.57717 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.314378 -0.295921 -0.298970 -0.275553 -0.140010 -0.061253 -0.376064 -0.382327 -0.375546 -0.362292 0.143197 0.044967 -0.613016 0.204393 0.207769 0.137599 -0.806161 0.089699 -0.425932 0.196468 -0.339221 -0.527154 -0.499962 0.224536 0.256426 0.256583 0.215747 0.203915 0.216266 0.217704 0.188301 0.223810 0.224852 0.190444 0.290359 0.224800 0.232749 0.247650 0.252748 0.264324 0.232116 0.216601 0.252208 0.228969 0.208558 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 O O O O N N C C C C C C C C C C C C C C C C C -0.314378 -0.295921 -0.298970 -0.275553 -0.140010 -0.061253 0.104898 0.090003 0.044635 0.043713 0.143197 0.044967 0.026090 0.204393 0.207769 0.137599 -0.058252 0.089699 -0.178281 0.196468 -0.086473 0.185887 0.189773 0.00000 7.68251216e-02 -1.08815911e+00 -4.50387100e-02 3.22971529e+02 4.24338896e+00 2.29710873e+02 2.22836310e+01 -9.50736490e+00 1.42759100e+02 -17.6534 0.0005 0.0006 0.0007 2.7373 6.1703 17.7882 27.2512 37.8130 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2143 26.9932 37.5330 48.5367 63.2379 70.2074 86.8605 101.1937 108.5601 134.3673 154.4881 161.7363 164.1337 193.3893 205.2949 224.0739 230.4145 233.3025 257.9957 273.4801 286.0251 311.3292 316.5970 331.8674 352.1828 366.7732 376.0914 402.1261 429.1295 461.3271 470.2526 475.2930 527.2587 548.3450 571.8604 578.8083 622.8782 629.3241 639.2433 667.0747 693.4290 722.9076 745.8954 747.0726 768.3373 813.4199 836.3370 859.2395 908.4593 914.2354 935.1041 945.2029 989.1182 998.5863 1012.8143 1024.4087 1046.6482 1047.9633 1051.5109 1064.4202 1070.1565 1104.3098 1109.1925 1114.6862 1125.4643 1142.7614 1149.1278 1151.1481 1156.6914 1162.2266 1184.6416 1195.5641 1198.8594 1230.9294 1244.9469 1273.9133 1288.3344 1293.6959 1338.4963 1346.8199 1353.5969 1363.2312 1369.7866 1386.2113 1398.5406 1404.4917 1419.7181 1432.2212 1433.2141 1440.7783 1445.0112 1453.2494 1455.9002 1456.2798 1457.5142 1461.4546 1462.5811 1470.2802 1474.2454 1479.3167 1481.7562 1482.5756 1488.0587 1532.2089 1585.3414 1594.4616 1614.7276 2840.8719 2856.4452 2870.6717 2975.4946 2978.4201 2980.6905 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