Gaussian 09 GINC-KIMIK2102 CBGUSER 000158200 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.0618 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/rA:20OOOOCCCCCCHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s1s6;s4s7;s2s9;s5;s6;s7;s8;s8;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19524.inp" -scrdir="/scratch/" chk=000158200.chk nprocshared=8 mem=21GB #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 000158200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 6 8 5 10 7 19 9 20 6 7 11 8 12 9 13 14 15 10 16 17 18 1.4258 1.4335 1.4412 1.4327 1.4165 0.9718 1.4132 0.9724 1.4969 1.5233 1.0979 1.4917 1.0813 1.5111 1.0969 1.0823 1.082 1.5116 1.0963 1.094 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 9 2 2 2 6 6 7 1 1 5 5 8 3 3 3 5 5 9 1 1 6 6 14 4 4 4 7 7 10 2 2 2 9 9 17 2 3 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 19 20 6 7 11 7 11 11 5 12 8 12 12 5 9 13 9 13 13 14 15 14 15 15 7 10 16 10 16 16 9 17 18 17 18 18 108.6622 107.5875 107.4426 109.3934 106.6269 107.033 112.7542 110.2597 110.5444 113.9593 118.6392 120.6041 114.4892 118.7901 110.8598 111.6057 108.3043 102.1387 112.8291 111.0734 117.4318 117.3174 118.1756 119.3602 114.7391 111.4607 111.9514 108.9216 101.6205 110.9643 111.8127 106.2808 109.6589 108.6501 112.2678 112.1382 107.7831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 5 19 19 19 20 20 20 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 5 5 12 12 3 3 3 5 5 5 13 13 13 4 4 4 7 7 7 16 16 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 10 10 10 7 7 7 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 7 11 9 17 18 5 9 13 7 10 16 1 8 12 1 8 12 1 8 12 3 9 13 3 9 13 3 9 13 14 15 14 15 4 10 16 4 10 16 4 10 16 2 17 18 2 17 18 2 17 18 -128.4516 -6.2392 112.0899 -17.9804 -139.5501 102.8777 65.0426 178.1807 -59.2473 173.4541 60.3878 -63.7832 -91.5387 -158.2297 49.6072 149.9979 83.3068 -68.8563 25.9103 -40.7807 167.0561 146.6122 27.5986 -91.715 -93.3192 147.6672 28.3537 30.6115 -88.4021 152.2843 -152.3827 -4.5994 -1.3876 146.3956 85.0982 -155.501 -36.4863 -156.4165 -37.0156 81.999 -35.8736 83.5272 -157.4581 153.7792 -86.3328 35.193 34.7275 154.6155 -83.8587 -83.6805 36.2075 157.7332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3116 LenP2D= 11344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.41D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00253 0.00279 0.00883 0.01769 0.02340 0.02862 0.03291 0.03886 0.04507 0.04746 0.05296 0.05602 0.05717 0.05904 0.06102 0.06358 0.06536 0.07843 0.09663 0.10635 0.11542 0.12067 0.14221 0.14987 0.15817 0.16018 0.16130 0.16302 0.19086 0.19456 0.19776 0.22776 0.26672 0.28352 0.29618 0.31492 0.31901 0.33625 0.33943 0.34090 0.34312 0.34385 0.34796 0.35740 0.35771 0.36154 0.36303 0.38097 0.38888 0.43163 0.45710 0.53024 0.55296 RFO step: Lambda=-1.00843025D-07. 1 2 3 0.00234489 0.00000452 0.00000000 0.00002862 0.00002838 0.00002838 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.85302 2.85066 2.81903 2.80963 2.76571 1.86972 2.77026 1.86800 2.85247 2.91739 2.09403 2.83240 2.07583 2.92386 2.10016 2.07269 2.07281 2.90591 2.09600 2.08212 2.09358 1.90159 1.90879 1.91723 1.91219 1.84429 1.90507 1.98501 1.90892 1.90635 2.03120 1.98250 2.09799 2.00722 2.08640 1.89576 1.99819 1.94420 1.80142 1.93944 1.88041 2.00817 2.00723 2.08247 2.07328 2.02662 1.97848 1.90798 1.95055 1.78643 1.88965 1.94486 1.84863 1.88377 1.92477 1.98286 1.91213 1.91053 -2.30059 -0.15546 1.89274 -0.25788 -2.38731 1.80957 2.83598 -1.44462 0.69428 -1.67844 2.62420 0.46284 -1.59405 -2.80355 0.78662 2.62981 1.42031 -1.27270 0.49344 -0.71606 2.87411 2.62889 0.50138 -1.50973 -1.55623 2.59945 0.58834 0.58156 -1.54595 2.72612 -2.63865 0.01791 0.03419 2.69076 1.52824 -2.70219 -0.64637 -2.69790 -0.64514 1.41068 -0.64488 1.40787 -2.81950 2.66373 -1.55475 0.58791 0.56136 2.62606 -1.51446 -1.45475 0.60995 2.75262 0.00000 0.00004 -0.00002 -0.00007 0.00000 -0.00001 0.00007 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00018 0.00018 -0.00014 0.00005 0.00003 0.00000 0.00014 -0.00002 0.00024 -0.00014 0.00009 -0.00008 0.00005 0.00016 -0.00001 0.00004 -0.00005 -0.00009 -0.00003 0.00002 0.00001 -0.00003 0.00007 0.00009 0.00028 0.00023 -0.00017 0.00027 -0.00038 -0.00022 0.00030 0.00004 -0.00008 -0.00025 0.00014 -0.00004 0.00006 -0.00007 -0.00016 0.00028 -0.00007 -0.00005 0.00006 -0.00008 0.00000 0.00009 0.00004 -0.00029 0.00013 -0.00028 0.00003 0.00035 -0.00003 -0.00010 0.00033 0.00022 -0.00030 -0.00010 -0.00015 0.00046 0.00025 -0.00112 -0.00130 -0.00131 -0.00020 -0.00039 -0.00049 -0.00142 -0.00092 -0.00125 -0.00353 -0.00379 -0.00341 -0.00419 -0.00445 -0.00406 -0.00381 -0.00407 -0.00368 0.00028 0.00031 0.00036 0.00094 0.00097 0.00101 0.00047 0.00050 0.00054 0.00039 0.00042 -0.00011 -0.00008 -0.00029 -0.00078 -0.00051 -0.00040 -0.00090 -0.00062 -0.00019 -0.00068 -0.00041 0.00101 0.00098 0.00079 0.00124 0.00122 0.00102 0.00121 0.00119 0.00099 0.00007 0.00013 0.00005 -0.00014 -0.00004 -0.00002 0.00002 -0.00002 -0.00005 0.00004 -0.00003 0.00006 -0.00003 -0.00004 -0.00001 -0.00004 0.00001 0.00000 -0.00003 -0.00006 0.00006 -0.00002 -0.00009 -0.00001 -0.00004 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00015 0.00003 -0.00014 0.00008 0.00010 0.00003 0.00004 0.00005 0.00000 -0.00002 -0.00010 -0.00017 -0.00018 0.00013 0.00005 0.00004 -0.00013 0.00021 0.00001 -0.00013 0.00004 -0.00001 -0.00009 -0.00007 0.00000 0.00015 -0.00002 0.00003 0.00089 0.00082 0.00086 -0.00097 -0.00106 -0.00105 0.00049 0.00053 0.00047 -0.00065 -0.00055 -0.00069 -0.00040 -0.00033 -0.00044 -0.00034 -0.00026 -0.00038 -0.00035 -0.00028 -0.00039 -0.00027 -0.00033 -0.00020 -0.00036 -0.00041 -0.00028 -0.00034 -0.00040 -0.00027 -0.00039 0.00013 -0.00028 0.00025 -0.00040 -0.00029 -0.00034 -0.00034 -0.00023 -0.00029 -0.00042 -0.00031 -0.00036 0.00061 0.00055 0.00067 0.00074 0.00067 0.00080 0.00076 0.00070 0.00082 -0.00011 0.00032 -0.00011 -0.00009 -0.00001 -0.00002 0.00016 -0.00004 0.00020 -0.00012 0.00007 -0.00002 0.00002 0.00012 -0.00002 0.00001 -0.00003 -0.00007 -0.00006 -0.00005 0.00007 -0.00024 -0.00003 0.00008 0.00028 0.00013 -0.00010 0.00026 -0.00038 -0.00018 0.00015 0.00007 -0.00022 -0.00017 0.00024 0.00003 0.00013 -0.00003 -0.00024 0.00027 -0.00015 -0.00022 -0.00012 0.00005 0.00004 0.00013 -0.00007 -0.00005 0.00013 -0.00045 0.00007 0.00035 -0.00020 -0.00014 0.00036 0.00038 -0.00030 -0.00008 0.00074 0.00130 0.00110 -0.00209 -0.00235 -0.00238 0.00032 0.00011 -0.00002 -0.00208 -0.00145 -0.00194 -0.00397 -0.00416 -0.00389 -0.00449 -0.00468 -0.00441 -0.00416 -0.00434 -0.00407 -0.00001 -0.00004 0.00015 0.00058 0.00055 0.00074 0.00013 0.00010 0.00029 0.00000 0.00056 -0.00039 0.00016 -0.00068 -0.00105 -0.00085 -0.00073 -0.00110 -0.00090 -0.00061 -0.00098 -0.00078 0.00161 0.00152 0.00146 0.00196 0.00187 0.00181 0.00198 0.00188 0.00182 2.85291 2.85098 2.81892 2.80954 2.76571 1.86969 2.77043 1.86796 2.85267 2.91727 2.09409 2.83238 2.07584 2.92398 2.10014 2.07270 2.07278 2.90584 2.09594 2.08208 2.09364 1.90135 1.90876 1.91731 1.91247 1.84441 1.90497 1.98528 1.90854 1.90617 2.03135 1.98257 2.09777 2.00706 2.08664 1.89579 1.99832 1.94417 1.80117 1.93971 1.88026 2.00795 2.00712 2.08252 2.07333 2.02675 1.97841 1.90793 1.95067 1.78598 1.88973 1.94521 1.84843 1.88362 1.92512 1.98323 1.91183 1.91045 -2.29985 -0.15416 1.89384 -0.25997 -2.38966 1.80720 2.83630 -1.44451 0.69426 -1.68052 2.62275 0.46090 -1.59803 -2.80771 0.78274 2.62532 1.41563 -1.27711 0.48928 -0.72040 2.87004 2.62888 0.50134 -1.50958 -1.55565 2.60000 0.58908 0.58169 -1.54585 2.72641 -2.63865 0.01847 0.03381 2.69092 1.52756 -2.70324 -0.64722 -2.69863 -0.64624 1.40978 -0.64550 1.40689 -2.82028 2.66535 -1.55323 0.58937 0.56332 2.62793 -1.51265 -1.45277 0.61184 2.75444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000017 0.009752 0.002345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.373185e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 6 8 5 10 7 19 9 20 6 7 11 8 12 9 13 14 15 10 16 17 18 1.5098 1.5085 1.4918 1.4868 1.4636 0.9894 1.466 0.9885 1.5095 1.5438 1.1081 1.4988 1.0985 1.5472 1.1114 1.0968 1.0969 1.5377 1.1092 1.1018 1.1079 -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 = 0.0001|-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 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 5 7 9 2 2 2 6 6 7 1 1 5 5 8 3 3 3 5 5 9 1 1 6 6 14 4 4 4 7 7 10 2 2 2 9 9 17 2 3 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 19 20 6 7 11 7 11 11 5 12 8 12 12 5 9 13 9 13 13 14 15 14 15 15 7 10 16 10 16 16 9 17 18 17 18 18 108.9529 109.3656 109.8494 109.5602 105.6698 109.1526 113.7329 109.3731 109.226 116.3793 113.5887 120.2059 115.0055 119.542 108.6191 114.4881 111.3943 103.2136 111.1218 107.7397 115.0598 115.006 119.3166 118.7905 116.1165 113.3585 109.3195 111.7581 102.3552 108.2691 111.4322 105.9185 107.9318 110.2809 113.6092 109.5568 109.4651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 5 19 19 19 20 20 20 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 5 5 12 12 3 3 3 5 5 5 13 13 13 4 4 4 7 7 7 16 16 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 5 5 5 10 10 10 7 7 7 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 7 11 9 17 18 5 9 13 7 10 16 1 8 12 1 8 12 1 8 12 3 9 13 3 9 13 3 9 13 14 15 14 15 4 10 16 4 10 16 4 10 16 2 17 18 2 17 18 2 17 -131.8142 -8.9071 108.446 -14.7754 -136.7826 103.681 162.4895 -82.7705 39.7794 -96.1673 150.3553 26.5186 -91.3325 -160.6317 45.0701 150.677 81.3779 -72.9204 28.272 -41.0271 164.6746 150.6244 28.7272 -86.501 -89.1653 148.9375 33.7093 33.3207 -88.5765 156.1953 -151.1836 1.0263 1.9592 154.1691 87.5615 -154.8244 -37.0345 -154.5781 -36.964 80.8258 -36.9492 80.665 -161.5452 152.6207 -89.0807 33.6849 32.1635 150.4621 -86.7723 -83.3508 34.9478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0618 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/rA:20OOOOCCCCCCHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s1s6;s4s7;s2s9;s5;s6;s7;s8;s8;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.188368 0.000000 4.225075 3.558875 0.000000 5.988785 3.578368 3.109570 0.000000 2.450877 1.441176 2.421531 3.612980 0.000000 1.425782 2.397962 3.265566 4.708874 1.496863 0.000000 3.734133 2.377807 1.416505 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-0.02590 0.00599 -0.01020 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13261 0.85901 0.97419 0.94207 1.08997 1.01089 1.26520 0.29898 0.25187 0.41245 1.13230 0.85941 0.94193 0.90169 1.00724 1.08778 1.34954 0.20589 0.30922 0.43981 1.13228 0.85949 0.94453 0.90120 1.13622 1.06989 1.26303 0.33543 0.29848 0.46532 1.13228 0.85949 0.94491 0.89984 1.00267 1.22632 1.24023 0.21215 0.43938 0.45245 1.17436 0.81396 0.75061 0.53248 0.90046 0.74382 0.95347 0.03351 0.05306 0.19572 1.17430 0.81398 0.77041 0.47446 0.81053 0.87869 0.92667 -0.00096 0.08772 0.15188 1.17432 0.81404 0.74691 0.52572 0.90523 0.78072 0.91767 0.08096 0.05445 0.14943 1.17426 0.81429 0.76218 0.58455 0.90415 0.79932 0.94713 0.14111 0.06797 0.17586 1.17431 0.81405 0.74837 0.51896 0.81401 0.88814 0.90382 0.06439 0.07483 0.17368 1.17433 0.81414 0.74790 0.59713 0.74009 0.92667 0.96454 0.08185 0.11440 0.18812 0.51544 0.22082 0.52218 0.20651 0.51890 0.23811 0.51915 0.25566 0.52118 0.27752 0.51879 0.22938 0.52150 0.26081 0.51803 0.27024 0.49946 0.16160 0.49876 0.15518 -1.0468 -0.8510 1.2773 1.8579 -57.1551 -63.5311 -58.3473 -16.7567 5.7424 0.3667 2.5228 -3.8533 1.3305 -16.7567 5.7424 0.3667 -46.0718 -4.4483 -0.5536 10.6105 6.9199 -0.4326 6.4933 3.4397 4.7294 0.5981 -1222.7376 -452.7595 -132.3554 -91.5792 42.4111 -16.8644 -4.5632 2.3765 -1.3910 -300.2983 -240.4810 -101.4709 5.2084 -4.4707 2.2550 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/rA:20OOOOCCCCCCHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s1s6;s4s7;s2s9;s5;s6;s7;s8;s8;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.327844 0.000000 4.303940 3.645003 0.000000 6.220422 3.657635 3.303559 0.000000 2.565724 1.491766 2.442977 3.725700 0.000000 1.509754 2.451860 3.261033 4.846430 1.509464 0.000000 3.874129 2.419255 1.463553 2.518251 1.543818 2.556884 0.000000 1.508504 3.837115 3.475612 5.861915 2.607974 1.498843 3.383623 0.000000 4.983418 2.414400 2.532429 1.465960 2.422670 3.744221 1.547240 4.795119 0.000000 4.703849 1.486793 3.717057 2.450565 2.424181 3.580221 2.403493 4.934715 1.537741 0.000000 2.631199 2.130247 2.497695 4.309219 1.108110 2.148509 2.176682 2.765944 2.898914 3.077637 0.000000 2.193928 2.665948 3.941492 4.921186 2.210639 1.098480 2.982733 2.253173 4.030198 3.634337 3.094065 0.000000 4.145647 2.909538 2.136297 2.596395 2.203412 2.666945 1.111358 3.503254 2.162621 2.786892 3.080050 2.715847 0.000000 2.209124 4.698307 4.222958 6.532180 3.551941 2.249319 4.146455 1.096821 5.613209 5.740466 3.842096 2.577712 4.009586 0.000000 2.208536 4.209275 3.037167 5.894392 2.807666 2.243495 3.387944 1.096885 4.798381 5.205919 2.609643 3.176405 3.729271 1.861549 0.000000 5.314572 2.880049 2.627082 2.141197 2.813562 4.282381 2.167976 5.179681 1.109154 2.200299 2.862591 4.778442 3.055104 6.104883 4.981648 0.000000 5.416260 2.105535 4.529087 2.993258 3.253277 4.475115 3.360837 5.821119 2.221657 1.101812 3.661562 4.577788 3.858306 6.687261 6.038184 2.461976 0.000000 5.117763 2.140055 4.285286 2.515838 3.051492 3.874354 2.865760 5.288388 2.175448 1.107873 3.919117 3.610216 2.812711 5.933699 5.717345 3.082936 1.804135 0.000000 5.120312 4.402299 0.989412 3.232124 3.291737 3.984576 2.020212 4.131676 2.905597 4.241763 3.474784 4.512476 2.298792 4.708031 3.713426 3.089014 5.076968 4.651114 0.000000 6.827916 4.412373 3.369334 0.988506 4.314872 5.499279 2.999732 6.361539 2.027380 3.263938 4.721145 5.695247 3.205047 7.051778 6.237582 2.260067 3.667226 3.474500 3.134519 0.000000 2.4551757 0.8614942 0.6867800 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3102 LenP2D= 11247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.82D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.620696398709 -534.642823518724 -0.022127120016 -534.765765239828 -0.122941721104 -534.771565773350 -0.005800533522 -534.774171667700 -0.002605894350 -534.774561609333 -0.000389941633 -534.774564473545 -0.000002864212 -534.774560248222 0.000004225323 -534.774560390402 -0.000000142180 -534.774560407495 -0.000000017093 -534.774560444834 -0.000000037338 -534.774560445861 -0.000000001027 -534.774560445929 -0.000000000068 -534.774560445932 -0.000000000003 -534.774560445927 0.000000000005 -534.774560446 15 5.334666394209e+02 -2.414597761838e+03 7.662798293709e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27405448. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.11862499e-01 -3.34816117e-01 5.02532292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.043977676 0.040321775 -0.022736461 0.015132984 0.028923261 -0.006409980 -0.012127190 -0.020844875 -0.018277498 -0.013775345 -0.017724366 0.022224716 0.009222831 -0.003977423 0.002553855 -0.029764752 -0.009903527 0.005186746 -0.002176454 0.000691850 -0.000229639 -0.007329646 -0.028056035 0.012000419 0.001397069 -0.002029034 -0.002865782 -0.010913782 0.016587113 0.000808112 0.003600390 -0.007103402 -0.005075910 0.001264425 0.008479847 0.010070260 -0.002395488 0.007251884 0.010747684 0.007911882 -0.001900405 0.007003241 0.000922194 -0.007172349 -0.010892984 0.006681800 -0.001262205 -0.010548919 -0.002094624 0.006530627 -0.005145652 -0.005650360 -0.002342476 0.010061620 0.012840510 -0.011679597 0.001813534 -0.016724121 0.005209336 -0.000287362 0.043977676 0.013735567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.796357834374 -534.796381353950 -0.000023519576 -534.796381155170 0.000000198780 -534.796381612191 -0.000000457021 -534.796381631683 -0.000000019492 -534.796381641682 -0.000000009999 -534.796381641948 -0.000000000266 -534.796381641961 -0.000000000013 -534.796381641966 -0.000000000005 -534.796381642 9 5.324634369757e+02 -2.383982439581e+03 7.518887400123e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27403259. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 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 O O O O O O O O O O O O O O O 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 -18.785668 -18.784461 -18.769983 -18.765737 -9.970625 -9.970117 -9.959801 -9.955714 -9.948212 -9.947850 -0.965666 -0.958851 -0.946143 -0.933668 -0.717922 -0.697432 -0.612631 -0.579903 -0.553453 -0.530987 -0.503036 -0.481519 -0.449107 -0.433642 -0.409280 -0.406377 -0.395109 -0.376117 -0.352568 -0.335918 -0.325833 -0.312717 -0.308069 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1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13276 0.85891 0.98098 0.96325 1.04743 0.98150 1.27071 0.32802 0.27840 0.44764 1.13244 0.85929 0.94985 0.92391 0.98360 1.05879 1.34895 0.22914 0.32396 0.45360 1.13235 0.85947 0.94555 0.91467 1.26190 0.97258 1.20379 0.48350 0.22810 0.44281 1.13235 0.85947 0.94594 0.91130 1.08050 1.18742 1.16980 0.32563 0.39776 0.42958 1.17443 0.81399 0.74922 0.55049 0.88073 0.72559 0.95274 0.01567 0.03042 0.18289 1.17442 0.81400 0.76732 0.50440 0.79326 0.87340 0.90210 -0.00577 0.08382 0.14482 1.17443 0.81406 0.74365 0.55447 0.89212 0.75443 0.90625 0.07398 0.06087 0.17457 1.17439 0.81427 0.76429 0.60487 0.87635 0.78474 0.93708 0.13784 0.07182 0.19534 1.17444 0.81407 0.74427 0.55137 0.78463 0.88506 0.88158 0.06315 0.10606 0.16693 1.17441 0.81418 0.74754 0.61166 0.71313 0.90702 0.96706 0.05701 0.11368 0.21130 0.51011 0.24978 0.51418 0.23158 0.51211 0.25427 0.51386 0.26814 0.51164 0.25401 0.51303 0.24243 0.51559 0.25983 0.51172 0.27073 0.48840 0.16372 0.48895 0.16199 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C H H H H H H H H H H -0.289592 -0.263548 -0.444722 -0.439767 -0.076198 -0.051768 -0.148830 -0.360989 -0.171555 -0.316991 0.240109 0.254243 0.233622 0.218006 0.234356 0.244542 0.224589 0.217553 0.347880 0.349059 0.00000 -1.38444060e+00 -1.57845857e+00 4.12903045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5189 -4.0120 1.0495 5.4388 -61.2394 -58.1141 -58.8060 -1.9660 7.8931 -1.0905 -1.8529 1.2724 0.5805 -1.9660 7.8931 -1.0905 -45.6672 -30.8271 -2.2713 -21.8596 -38.3393 -7.9323 4.3143 0.3207 6.6410 1.9014 -1429.1812 -437.1188 -132.4877 22.7407 78.3823 35.6379 -10.8661 7.1672 -1.5326 -270.6321 -257.6488 -106.1395 -1.8428 -1.3380 1.6398 0 -534.7963816 4.908E-9 3.532E-5 -1.3776179,0.9460271,0.4315908,-1.4617052,5.8683518,-0.8107946 C01 [X(C6H10O4)] -1.3844406 -1.5784586 0.412903 @ 0.000005436 0.000038807 -0.000016738 -0.000083389 -0.000032561 -0.000049917 0.000026815 -0.000016920 0.000025497 -0.000028888 -0.000065998 0.000058943 -0.000062169 0.000020022 0.000042711 0.000079299 0.000016800 0.000027597 0.000055451 -0.000032069 0.000004416 -0.000054233 -0.000055859 -0.000005449 -0.000025995 0.000054306 -0.000088713 0.000099283 0.000009828 -0.000006320 0.000010334 0.000006510 -0.000014412 -0.000015168 0.000021466 -0.000006270 -0.000006417 0.000018955 0.000000875 0.000012139 0.000005532 0.000003685 0.000010682 -0.000000462 -0.000004916 0.000026891 -0.000021616 0.000008406 0.000001423 0.000016766 0.000019454 -0.000021557 -0.000023133 0.000024092 -0.000013861 0.000008603 -0.000014385 -0.000016077 0.000031023 -0.000008558 136.0618 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/rA:20OOOOCCCCCCHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s1s6;s4s7;s2s9;s5;s6;s7;s8;s8;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000158200 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/rA:20OOOOCCCCCCHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s1s6;s4s7;s2s9;s5;s6;s7;s8;s8;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21949.inp" -scrdir="/scratch/" chk=000158200-Freq.chk nprocshared=8 mem=21GB #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 000158200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000151 0.000041 0.137907 0.037869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.941744e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 564.8338582437 120 280 120 39 39 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/rA:20OOOOCCCCCCHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s1s6;s4s7;s2s9;s5;s6;s7;s8;s8;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.327845 0.000000 4.303940 3.645003 0.000000 6.220423 3.657635 3.303560 0.000000 2.565724 1.491766 2.442977 3.725701 0.000000 1.509755 2.451860 3.261033 4.846430 1.509464 0.000000 3.874130 2.419255 1.463553 2.518251 1.543818 2.556884 0.000000 1.508504 3.837114 3.475612 5.861915 2.607974 1.498843 3.383623 0.000000 4.983418 2.414401 2.532429 1.465961 2.422670 3.744221 1.547239 4.795118 0.000000 4.703849 1.486793 3.717057 2.450565 2.424181 3.580221 2.403493 4.934714 1.537741 0.000000 2.631199 2.130247 2.497695 4.309220 1.108111 2.148509 2.176682 2.765944 2.898914 3.077637 0.000000 2.193928 2.665948 3.941492 4.921186 2.210639 1.098479 2.982732 2.253173 4.030197 3.634336 3.094065 0.000000 4.145647 2.909539 2.136297 2.596396 2.203412 2.666944 1.111358 3.503254 2.162621 2.786892 3.080050 2.715846 0.000000 2.209124 4.698307 4.222959 6.532181 3.551941 2.249319 4.146456 1.096822 5.613209 5.740466 3.842096 2.577712 4.009586 0.000000 2.208536 4.209275 3.037166 5.894392 2.807665 2.243495 3.387944 1.096885 4.798381 5.205918 2.609642 3.176405 3.729270 1.861550 0.000000 5.314573 2.880049 2.627082 2.141197 2.813562 4.282382 2.167976 5.179680 1.109155 2.200299 2.862592 4.778442 3.055104 6.104884 4.981648 0.000000 5.416260 2.105535 4.529087 2.993257 3.253277 4.475115 3.360837 5.821119 2.221657 1.101812 3.661562 4.577788 3.858306 6.687261 6.038183 2.461976 0.000000 5.117764 2.140055 4.285286 2.515837 3.051492 3.874354 2.865759 5.288388 2.175448 1.107872 3.919117 3.610216 2.812711 5.933699 5.717344 3.082936 1.804134 0.000000 5.120312 4.402300 0.989412 3.232124 3.291737 3.984575 2.020212 4.131675 2.905596 4.241762 3.474784 4.512475 2.298791 4.708032 3.713426 3.089014 5.076967 4.651113 0.000000 6.827917 4.412373 3.369335 0.988506 4.314873 5.499279 2.999732 6.361539 2.027380 3.263938 4.721145 5.695247 3.205048 7.051779 6.237582 2.260067 3.667226 3.474500 3.134518 0.000000 C6H10O4 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 0 136.0618 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,1,2/rA:20OOOOCCCCCCHHHHHHHHHH/rB:;;;s2;s1s5;s3s5;s1s6;s4s7;s2s9;s5;s6;s7;s8;s8;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 2.4551757 0.8614941 0.6867799 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= 3240 NPrTT= 16530 LenC2= 3102 LenP2D= 11247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.82D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.654888012807 -534.666092340959 -0.011204328152 -534.783369537072 -0.117277196113 -534.790010105295 -0.006640568222 -534.795497601374 -0.005487496079 -534.796433329281 -0.000935727907 -534.796439631110 -0.000006301829 -534.796441198559 -0.000001567449 -534.796389464987 0.000051733572 -534.796389553994 -0.000000089007 -534.796389586456 -0.000000032462 -534.796389612850 -0.000000026394 -534.796389615838 -0.000000002988 -534.796389615999 -0.000000000161 -534.796389615999 0.000000000000 -534.796389616 15 5.324633684581e+02 -2.383982301634e+03 7.518886853159e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27403459. IVT= 63670 IEndB= 63670 NGot= 2818572288 MDV= 2792151189 LenX= 2792151189 LenY= 2792136348 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27399172. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.01D-15 1.59D-09 XBig12= 7.81D+01 2.04D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.01D-15 1.59D-09 XBig12= 1.58D+01 8.10D-01. 60 vectors produced by pass 2 Test12= 5.01D-15 1.59D-09 XBig12= 8.28D-02 5.98D-02. 60 vectors produced by pass 3 Test12= 5.01D-15 1.59D-09 XBig12= 4.69D-05 7.95D-04. 35 vectors produced by pass 4 Test12= 5.01D-15 1.59D-09 XBig12= 3.92D-09 4.76D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.59D-09 XBig12= 3.54D-13 5.75D-08. 1 vectors produced by pass 6 Test12= 5.01D-15 1.59D-09 XBig12= 1.96D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 279 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.506 -4.145 74.580 1.541 -0.738 58.599 128.821 -2.225 123.960 10.874 -0.347 99.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT391.500S Sat Sep 2 04:12:49 2017 -18.78566 -18.78446 -18.76998 -18.76574 -9.97063 -9.97012 -9.95980 -9.95572 -9.94821 -9.94785 -0.96567 -0.95885 -0.94614 -0.93367 -0.71792 -0.69743 -0.61263 -0.57990 -0.55345 -0.53099 -0.50304 -0.48152 -0.44911 -0.43364 -0.40928 -0.40638 -0.39511 -0.37612 -0.35257 -0.33592 -0.32583 -0.31272 -0.30807 -0.28100 -0.27225 -0.26320 -0.22605 -0.21303 -0.20514 -0.00650 0.02589 0.03314 0.03727 0.05591 0.08953 0.10303 0.10401 0.11125 0.11642 0.13749 0.14571 0.14752 0.16820 0.18278 0.18700 0.19400 0.21449 0.23527 0.24519 0.26170 0.28474 0.28778 0.30594 0.32247 0.32896 0.34536 0.35806 0.36253 0.36488 0.38474 0.39920 0.41817 0.42661 0.43568 0.45619 0.47095 0.50485 0.52970 0.61457 0.63636 0.64543 0.71746 0.74995 0.77550 0.80656 0.81285 0.82065 0.83593 0.86574 0.89338 0.91216 0.92488 0.94661 0.96203 0.98837 1.00981 1.04000 1.06394 1.10142 1.13733 1.15789 1.16365 1.20332 1.23613 1.29430 1.41953 1.61561 1.63287 1.71527 1.76578 22.36984 22.47855 22.53885 22.57742 22.61590 22.63642 41.46988 41.47966 41.50690 41.55678 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 O O O O C C C C C C H H H H H H H H H H -0.289588 -0.263549 -0.444718 -0.439744 -0.076264 -0.051735 -0.148813 -0.360991 -0.171643 -0.316993 0.240134 0.254236 0.233635 0.218004 0.234356 0.244570 0.224598 0.217560 0.347881 0.349063 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.289588 -0.263549 -0.096837 -0.090681 0.163870 0.202500 0.084822 0.091370 0.072927 0.125165 0.00000 1.34551491e+00 1.60618713e+00 4.33798472e-01 8.95055241e+01 -4.14491107e+00 7.45802938e+01 1.54054878e+00 -7.37702435e-01 5.85993005e+01 -16.6535 -6.6103 0.0004 0.0006 0.0008 3.9843 20.2296 42.1807 67.1317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8515 41.5319 67.0768 109.1289 152.2612 216.4415 270.7149 288.3199 306.3496 351.6969 389.0095 473.8587 525.7611 549.4686 627.4879 749.5243 810.8080 846.5873 868.6109 917.0799 982.1243 1001.1009 1014.7323 1019.7381 1034.6162 1048.1110 1080.8899 1097.6644 1111.5067 1137.2794 1159.3849 1194.0384 1220.6303 1231.4598 1247.2746 1265.2978 1280.0454 1298.5716 1312.8081 1387.9650 1396.4041 1409.3228 1478.4723 1489.4532 2973.3325 2992.5314 3001.1368 3007.9198 3068.6945 3085.0608 3099.8250 3175.9682 3578.8573 3592.6417 1.9822 2.2420 4.1979 3.0178 3.3769 4.4189 3.8697 1.0750 6.1572 4.1637 3.2016 4.0096 4.3273 4.3874 4.8551 8.3100 2.6242 3.4259 2.2527 2.1131 6.1781 1.6849 2.6574 2.0988 2.4710 2.3543 2.9418 1.3483 1.4236 1.1521 1.8601 1.2961 1.2160 1.5018 1.3124 1.2613 1.3638 1.4957 1.2517 1.5568 1.5496 1.7586 1.1919 1.0901 1.0839 1.0725 1.0786 1.0846 1.0523 1.1027 1.0910 1.1192 1.0666 1.0671 0.0002 0.0023 0.0111 0.0212 0.0461 0.1220 0.1671 0.0527 0.3405 0.3034 0.2855 0.5305 0.7048 0.7804 1.1263 2.7506 1.0165 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