Gaussian 09 GINC-KIMIK2080 CBGUSER 000069123 EM64L-G09RevD.01 3-Jun-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 186.10059999999993 0 1 AuxInfo=1/0/N:14,13,11,12,8,9,6,7,10,5,2,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s7;s1s2s6;s8;s9s11;s1;s13;s8;s9;s11;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32452.inp" -scrdir="/scratch/" chk=000069123.chk nprocshared=4 mem=3GB #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 000069123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 6 6 7 8 8 9 9 11 11 12 13 13 13 14 14 14 10 13 10 5 5 7 7 8 10 9 11 15 12 16 12 17 20 14 18 19 21 22 23 1.3669 1.4316 1.2361 1.2533 1.2534 1.423 1.395 1.3949 1.458 1.3949 1.3949 1.0872 1.3948 1.0871 1.3948 1.0861 1.0861 1.5139 1.0955 1.0955 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 4 7 7 8 5 5 6 6 6 11 7 7 12 1 1 2 8 8 12 9 9 11 1 1 1 14 14 18 13 13 13 21 21 22 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 4 7 7 8 10 10 6 9 9 11 15 15 12 16 16 2 6 6 12 17 17 11 20 20 14 18 19 18 19 19 21 22 23 22 23 23 116.7283 122.2609 118.8711 118.868 119.9921 121.5694 118.4385 121.0931 118.9113 119.9956 120.0047 120.7092 119.2862 120.0075 122.262 117.7306 124.266 111.4345 124.2994 120.0052 120.0075 119.9873 119.9949 120.0353 119.9698 109.0121 109.4013 109.3852 109.8169 109.8287 109.3814 110.9579 110.5979 110.592 108.8539 108.8561 106.8695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 3 3 4 4 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 6 6 15 15 7 7 16 16 8 8 17 17 1 1 1 18 18 18 19 19 19 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 13 13 13 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 6 14 18 19 6 9 6 9 5 9 5 9 11 15 11 15 1 2 1 2 12 16 12 16 12 17 12 17 11 20 11 20 9 20 9 20 21 22 23 21 22 23 21 22 23 -0.0026 -179.9319 -179.9952 -59.8951 59.9 179.9931 0.0002 -0.0316 179.9755 -179.9966 -0.0038 -0.0081 179.9847 -0.0014 179.9973 -179.9902 0.0085 -90.0494 90.0213 89.9392 -89.9901 179.9999 0.0008 0.0069 -179.9922 0.0035 179.9918 -179.9953 -0.007 -0.0049 179.9997 179.9943 -0.0012 -0.0003 179.9951 -179.9887 0.0068 -179.9997 -59.0935 59.0952 60.157 -178.9368 -60.7481 -60.1689 60.7374 178.926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4871 LenP2D= 16706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.62D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00579 0.01274 0.01630 0.01882 0.01972 0.02067 0.02139 0.02157 0.02158 0.02158 0.02162 0.02185 0.03702 0.04588 0.05168 0.05630 0.05726 0.05838 0.09608 0.10913 0.13466 0.14735 0.15666 0.15961 0.16001 0.16016 0.16019 0.16114 0.20140 0.21946 0.22101 0.22540 0.22918 0.24411 0.25091 0.25209 0.25919 0.28035 0.29219 0.31918 0.34104 0.34183 0.34250 0.34367 0.34404 0.34895 0.35178 0.35265 0.35281 0.35498 0.37318 0.40232 0.42839 0.43285 0.46359 0.46584 0.48399 0.50783 0.56824 0.70633 0.82112 0.89997 RFO step: Lambda=-9.00663751D-07. 1 2 0.00091694 0.00000052 0.00000036 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.61694 2.83189 2.36752 2.43832 2.43532 2.80771 2.68051 2.67415 2.84131 2.66416 2.66841 2.06820 2.66553 2.06612 2.67163 2.06853 2.06824 2.87984 2.08729 2.08802 2.08867 2.08482 2.08422 2.03011 2.17210 2.05253 2.05757 2.05654 2.17741 2.04833 2.11483 2.03757 2.12821 2.11061 2.06419 2.10835 2.08072 2.07910 2.12322 2.17279 1.94047 2.16706 2.09662 2.08967 2.09686 2.09279 2.08914 2.10115 1.86008 1.87972 1.88664 1.96749 1.97120 1.89473 1.91359 1.93823 1.93277 1.89103 1.89234 1.89477 -0.15364 3.06661 -3.07872 -0.96325 1.08081 2.60645 -0.61064 -0.58092 2.48517 3.01709 -0.04505 -0.17155 3.04950 0.02657 -3.12434 -3.07151 0.06077 -0.75305 2.46689 2.34170 -0.72154 -3.03674 0.08668 0.02873 -3.13104 0.00748 3.14110 -3.12457 0.00905 0.00683 3.13224 -3.11612 0.00930 -0.02461 3.13327 3.12499 -0.00031 3.13978 -1.05419 1.05237 1.08127 -3.11269 -1.00614 -1.07434 1.01488 3.12143 -0.00013 0.00012 0.00025 0.00002 0.00006 0.00029 -0.00031 0.00006 -0.00005 -0.00001 -0.00004 0.00000 -0.00008 0.00006 0.00022 0.00000 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00006 0.00000 0.00008 0.00024 -0.00029 0.00006 0.00005 -0.00003 -0.00002 -0.00004 -0.00002 0.00006 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00008 -0.00002 -0.00006 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00001 0.00007 -0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00005 0.00005 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00037 -0.00002 -0.00008 -0.00001 0.00001 -0.00004 0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00005 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00010 0.00014 -0.00014 0.00001 -0.00006 0.00000 0.00006 0.00002 -0.00009 0.00008 -0.00001 0.00006 -0.00005 -0.00003 -0.00004 0.00007 0.00006 0.00001 -0.00005 0.00004 -0.00001 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00027 -0.00004 0.00008 0.00008 0.00015 0.00008 -0.00003 0.00003 -0.00003 -0.00003 -0.00001 -0.00006 -0.00034 -0.00009 -0.00016 -0.00015 0.00076 0.00081 0.00093 0.00098 -0.00004 -0.00009 0.00007 0.00002 0.00010 0.00007 0.00000 -0.00003 -0.00134 -0.00162 -0.00124 -0.00152 0.00000 -0.00010 0.00005 -0.00005 -0.00008 -0.00006 -0.00005 -0.00003 -0.00003 -0.00007 0.00008 0.00003 0.00004 0.00008 0.00002 0.00006 -0.00011 -0.00011 -0.00013 0.00020 0.00019 0.00017 -0.00013 -0.00013 -0.00015 -0.00027 -0.00003 0.00030 0.00005 0.00001 0.00096 -0.00063 0.00022 -0.00019 0.00002 -0.00012 0.00001 -0.00013 0.00013 0.00043 0.00000 0.00000 0.00010 0.00011 0.00002 -0.00003 0.00016 -0.00001 0.00043 0.00058 -0.00092 0.00037 0.00003 0.00023 -0.00022 0.00003 -0.00025 0.00016 -0.00003 -0.00012 0.00015 0.00001 -0.00021 0.00021 0.00027 0.00004 -0.00034 -0.00006 -0.00001 0.00007 -0.00010 0.00010 0.00000 0.00029 0.00014 0.00008 -0.00031 0.00000 -0.00015 0.00007 0.00008 -0.00010 0.00002 -0.00003 -0.00004 -0.00009 0.00036 -0.00019 -0.00033 -0.00039 -0.00143 -0.00212 -0.00071 -0.00140 -0.00047 0.00027 0.00044 0.00118 0.00003 0.00055 -0.00083 -0.00031 0.00152 0.00193 0.00243 0.00285 0.00044 0.00054 -0.00026 -0.00016 -0.00034 -0.00009 -0.00087 -0.00062 -0.00006 -0.00032 -0.00015 -0.00042 0.00036 0.00063 0.00010 0.00037 -0.00054 -0.00042 -0.00048 -0.00071 -0.00059 -0.00065 -0.00027 -0.00014 -0.00020 -0.00030 0.00034 0.00027 -0.00002 0.00000 0.00097 -0.00066 0.00024 -0.00016 0.00004 -0.00015 0.00001 -0.00018 0.00014 0.00046 0.00000 -0.00001 0.00008 0.00007 0.00000 -0.00003 0.00016 -0.00002 0.00033 0.00072 -0.00107 0.00038 -0.00003 0.00023 -0.00016 0.00005 -0.00034 0.00024 -0.00003 -0.00006 0.00010 -0.00003 -0.00025 0.00028 0.00033 0.00005 -0.00039 -0.00002 -0.00002 0.00004 -0.00013 0.00015 -0.00003 0.00026 -0.00013 0.00004 -0.00024 0.00008 0.00000 0.00014 0.00006 -0.00008 -0.00001 -0.00007 -0.00005 -0.00015 0.00003 -0.00028 -0.00049 -0.00054 -0.00067 -0.00130 0.00022 -0.00042 -0.00051 0.00018 0.00051 0.00120 0.00013 0.00062 -0.00083 -0.00033 0.00018 0.00031 0.00119 0.00133 0.00044 0.00044 -0.00021 -0.00021 -0.00042 -0.00015 -0.00092 -0.00065 -0.00008 -0.00040 -0.00008 -0.00039 0.00040 0.00071 0.00012 0.00044 -0.00065 -0.00053 -0.00061 -0.00052 -0.00040 -0.00048 -0.00039 -0.00027 -0.00035 2.61664 2.83223 2.36779 2.43830 2.43532 2.80869 2.67984 2.67439 2.84116 2.66420 2.66826 2.06821 2.66535 2.06626 2.67209 2.06853 2.06824 2.87992 2.08736 2.08802 2.08864 2.08498 2.08420 2.03044 2.17282 2.05146 2.05795 2.05651 2.17764 2.04817 2.11489 2.03723 2.12846 2.11057 2.06413 2.10845 2.08069 2.07884 2.12350 2.17312 1.94051 2.16667 2.09660 2.08965 2.09690 2.09266 2.08929 2.10111 1.86034 1.87959 1.88668 1.96725 1.97128 1.89474 1.91373 1.93829 1.93269 1.89102 1.89227 1.89472 -0.15379 3.06664 -3.07900 -0.96374 1.08027 2.60578 -0.61194 -0.58071 2.48475 3.01658 -0.04486 -0.17103 3.05071 0.02669 -3.12372 -3.07234 0.06044 -0.75287 2.46720 2.34290 -0.72021 -3.03630 0.08711 0.02852 -3.13125 0.00706 3.14095 -3.12549 0.00840 0.00674 3.13185 -3.11619 0.00891 -0.02421 3.13398 3.12511 0.00012 3.13913 -1.05472 1.05176 1.08076 -3.11309 -1.00661 -1.07474 1.01460 3.12108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000072 0.003446 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.634736e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 6 6 6 7 8 8 9 9 11 11 12 13 13 13 14 14 14 10 13 10 5 5 7 7 8 10 9 11 15 12 16 12 17 20 14 18 19 21 22 23 1.3848 1.4986 1.2528 1.2903 1.2887 1.4858 1.4185 1.4151 1.5036 1.4098 1.4121 1.0944 1.4105 1.0933 1.4138 1.0946 1.0945 1.5239 1.1045 1.1049 1.1053 1.1032 1.1029 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 10 3 3 4 7 7 8 5 5 6 6 6 11 7 7 12 1 1 2 8 8 12 9 9 11 1 1 1 14 14 18 13 13 13 21 21 22 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 4 7 7 8 10 10 6 9 9 11 15 15 12 16 16 2 6 6 12 17 17 11 20 20 14 18 19 18 19 19 21 22 23 22 23 23 116.3165 124.4519 117.6012 117.8898 117.831 124.7565 117.3606 121.1709 116.7444 121.9377 120.9289 118.2694 120.7995 119.2165 119.1234 121.6516 124.4916 111.1806 124.1631 120.1276 119.7293 120.1415 119.908 119.6987 120.3868 106.5748 107.7003 108.0966 112.7286 112.9416 108.5603 109.6407 111.0526 110.7393 108.348 108.4231 108.5626 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 10 10 10 3 3 4 4 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 6 6 15 15 7 7 16 16 8 8 17 17 1 1 1 18 18 18 19 19 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 10 10 13 13 13 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 6 14 18 19 6 9 6 9 5 9 5 9 11 15 11 15 1 2 1 2 12 16 12 16 12 17 12 17 11 20 11 20 9 20 9 20 21 22 23 21 22 23 21 22 -8.8029 175.7037 -176.3978 -55.1904 61.9259 149.3388 -34.9871 -33.2845 142.3897 172.8664 -2.581 -9.8289 174.7237 1.5221 -179.0113 -175.9848 3.4819 -43.1465 141.3424 134.1697 -41.3413 -173.9925 4.9662 1.6459 -179.3954 0.4286 179.9717 -179.0245 0.5185 0.3911 179.4643 -178.5404 0.5329 -1.4101 179.5231 179.0487 -0.018 179.8962 -60.4004 60.2964 61.9525 -178.3441 -57.6474 -61.5553 58.1481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 AuxInfo=1/0/N:14,13,11,12,8,9,6,7,10,5,2,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s7;s1s2s6;s8;s9s11;s1;s13;s8;s9;s11;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301892 0.000000 4.614761 4.672249 0.000000 2.901341 2.860166 2.195145 0.000000 3.431956 3.469638 1.253279 1.253392 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13232 0.85932 0.94911 0.87393 1.01727 1.25482 1.18138 0.15113 0.45422 0.34966 1.13252 0.85913 0.97717 0.85898 1.28368 1.01655 1.08155 0.40491 0.35917 0.22923 1.13267 0.85888 0.98572 0.92258 1.17533 1.10085 1.04422 0.33412 0.28964 0.35149 1.13267 0.85886 0.98538 0.93202 0.91988 1.36397 1.03860 0.17158 0.43030 0.34219 1.15951 0.83050 0.89724 0.58474 0.97167 1.02059 0.98313 0.07601 0.16562 0.27798 1.17424 0.81376 0.76386 0.36511 0.92065 0.93771 0.79291 -0.09497 -0.11638 0.15882 1.17425 0.81380 0.76586 0.34264 0.93959 0.81787 0.87228 -0.08349 -0.02036 0.18543 1.17435 0.81400 0.75565 0.54281 0.92320 0.93318 0.77876 0.09544 0.10985 0.21726 1.17435 0.81400 0.75781 0.54019 0.91061 0.96283 0.75670 0.11087 0.12313 0.20266 1.17449 0.81373 0.80430 0.23369 0.90126 0.74884 0.84312 0.07759 0.19977 0.08227 1.17441 0.81407 0.76156 0.51975 0.91188 0.95464 0.74888 0.01281 0.12899 0.19960 1.17438 0.81411 0.75753 0.52002 0.93881 0.91613 0.77168 0.14285 -0.05660 0.22039 1.17432 0.81426 0.74996 0.57584 0.69211 0.98740 0.94287 0.00708 0.18767 0.08413 1.17418 0.81434 0.72701 0.67308 0.91618 0.93912 0.88332 0.18772 0.22784 0.14108 0.51614 0.22273 0.50965 0.19855 0.51811 0.23166 0.51584 0.24464 0.51809 0.26046 0.51746 0.23318 0.51159 0.27186 0.51291 0.26248 0.51212 0.25287 -1.3160 4.6777 2.2218 5.3431 -62.2072 -83.0137 -87.5494 -3.9772 1.8306 -0.2357 15.3829 -5.4236 -9.9593 -3.9772 1.8306 -0.2357 -10.4494 47.0067 4.0137 -7.9397 12.9119 14.8075 -12.8717 -9.4091 -6.1492 -4.2135 -2001.2544 -1010.1352 -379.8065 -27.8973 -48.9597 -60.8445 1.0847 1.0138 0.4861 -531.3903 -463.3933 -220.6947 8.4147 -7.3750 4.2008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:14,13,11,12,8,9,6,7,10,5,2,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s7;s1s2s6;s8;s9s11;s1;s13;s8;s9;s11;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335018 0.000000 3.834679 5.356893 0.000000 2.789739 3.710417 2.281898 0.000000 2.934128 4.134486 1.290305 1.288717 0.000000 2.383912 2.438418 3.620490 2.902976 2.530069 0.000000 2.956370 3.662545 2.376736 2.379004 1.485779 1.418463 0.000000 3.543115 2.977057 4.781847 4.257192 3.801483 1.415098 2.426682 0.000000 4.289646 4.873368 2.814489 3.545337 2.465839 2.472923 1.409813 2.825983 0.000000 1.384826 1.252836 4.212535 2.879207 3.052427 1.503557 2.589291 2.493773 3.876797 0.000000 4.716231 4.370057 5.022517 5.003759 4.283983 2.459770 2.803615 1.412060 2.444784 3.807482 0.000000 5.014853 5.154709 4.212943 4.722067 3.765759 2.849020 2.432797 2.448808 1.410538 4.348808 1.413765 0.000000 1.498570 2.781967 4.942616 3.624432 4.121617 3.774453 4.395561 4.844865 5.760293 2.450206 6.113611 6.497051 0.000000 2.423031 4.265872 4.987167 4.165267 4.526403 4.787171 5.081066 5.939234 6.359934 3.712365 7.073523 7.250706 1.523947 0.000000 3.805412 2.705973 5.733586 4.947995 4.681841 2.160403 3.414386 1.094445 3.920363 2.651517 2.185028 3.445450 4.885573 6.115211 0.000000 4.975225 5.796851 2.504582 3.802787 2.638687 3.450942 2.164107 3.918925 1.093344 4.749835 3.446769 2.191705 6.398613 6.813903 5.013191 0.000000 5.636995 5.052273 6.095811 6.069396 5.377691 3.446589 3.898171 2.173732 3.437582 4.666558 1.094620 2.179696 6.976665 7.985435 2.515317 4.357040 0.000000 2.114769 2.729370 5.124146 3.393992 4.207209 4.046687 4.632774 5.167512 6.041156 2.674161 6.461126 6.830407 1.104547 2.200718 5.202257 6.650871 7.340676 0.000000 2.120202 2.720756 5.870109 4.565323 4.993476 4.128182 5.007987 4.940280 6.324993 2.728991 6.273370 6.864956 1.104935 2.203636 4.745846 7.075621 7.012477 1.793836 0.000000 6.077097 6.230370 4.881999 5.651781 4.634613 3.943481 3.425178 3.442484 2.171908 5.442813 2.182193 1.094468 7.566891 8.261732 4.354408 2.526610 2.517035 7.911862 7.936529 0.000000 3.396021 4.915900 5.984713 5.027723 5.530142 5.775920 6.134533 6.896073 7.438999 4.576560 8.087349 8.321400 2.162491 1.105277 6.974195 7.890896 8.973163 2.552818 2.553612 9.344545 0.000000 2.678451 4.682025 5.141443 4.732454 4.811931 4.910048 5.193749 5.939532 6.350760 4.008144 6.985400 7.158455 2.178870 1.103241 6.119665 6.806135 7.849875 3.115037 2.552783 8.120999 1.790663 0.000000 2.672760 4.680715 4.277255 3.617830 3.993957 4.839983 4.834305 6.127002 6.070214 3.967181 7.152902 7.125849 2.174681 1.102919 6.475559 6.367230 8.142132 2.541396 3.114148 8.097933 1.791249 1.791166 0.000000 1.0178214 0.5417475 0.3992395 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4877 LenP2D= 16676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.16D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.642983192731 -702.670428649757 -0.027445457026 -701.709972991152 0.960455658605 -702.839374275349 -1.129401284198 -702.830515868335 0.008858407014 -702.908460202455 -0.077944334120 -703.010319369877 -0.101859167421 -703.043318118520 -0.032998748644 -703.044425178434 -0.001107059913 -703.045024594662 -0.000599416229 -703.045168406355 -0.000143811693 -703.045205996291 -0.000037589936 -703.045207892645 -0.000001896354 -703.045262386706 -0.000054494061 -703.045260953853 0.000001432853 -703.045262690552 -0.000001736698 -703.045262679480 0.000000011072 -703.045262753573 -0.000000074093 -703.045262760832 -0.000000007259 -703.045262761102 -0.000000000269 -703.045262761138 -0.000000000036 -703.045262761153 -0.000000000015 -703.045262761 22 7.009202890081e+02 -3.425694859106e+03 1.131368077243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.17761378e-01 1.84033407e+00 8.74125021e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.017662188 0.009119321 0.019004497 0.008832470 0.004955369 -0.024388296 -0.035303787 -0.034803215 0.013148980 0.049817219 -0.003764139 -0.013999229 -0.001923517 -0.000805994 0.001588167 -0.001497227 0.005175276 0.004167732 -0.017537418 0.021072409 0.003411071 0.000083650 0.008614791 -0.001304341 -0.017736863 -0.005038696 0.005150542 0.013141080 -0.010999026 -0.002877928 -0.003518340 0.011453514 -0.000467637 -0.007668378 -0.000419344 0.002545033 0.029623514 -0.004653888 -0.003027231 -0.006306809 0.001457329 0.007693767 0.004830317 0.002014213 -0.001405141 0.002827422 -0.007392796 -0.000455605 -0.001842017 0.005810091 0.000233733 -0.000564193 -0.004259940 -0.006806879 0.001141109 0.002777279 -0.007778937 -0.005333497 -0.000177189 0.001730460 0.006014118 -0.000831241 -0.002129773 0.000870813 0.006169362 0.002648056 -0.000287475 -0.005473483 0.003318959 0.049817219 0.012026041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -703.060424820433 -703.062479449903 -0.002054629470 -703.062413057423 0.000066392479 -703.062500727316 -0.000087669893 -703.062494596006 0.000006131309 -703.062500045433 -0.000005449427 -703.062504972605 -0.000004927172 -703.062527799402 -0.000022826797 -703.062527961722 -0.000000162320 -703.062527932535 0.000000029188 -703.062527960384 -0.000000027849 -703.062527967866 -0.000000007482 -703.062527968672 -0.000000000806 -703.062527968736 -0.000000000065 -703.062527968762 -0.000000000026 -703.062527969 15 6.999082293537e+02 -3.399041667494e+03 1.118797888749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.814097 -18.809097 -18.808158 -18.771928 -14.218118 -10.044774 -9.991553 -9.964819 -9.961226 -9.950068 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13242 0.85925 0.95217 0.90031 1.01107 1.23827 1.16422 0.20479 0.43736 0.36408 1.13255 0.85913 0.97719 0.86397 1.27886 1.02381 1.06848 0.40625 0.34995 0.27144 1.13277 0.85881 0.99246 0.93174 1.15903 1.16302 0.96032 0.39014 0.35309 0.25428 1.13277 0.85880 0.99260 0.93508 0.98204 1.27108 1.02875 0.28112 0.41487 0.29076 1.15966 0.83049 0.89397 0.65165 0.96792 0.99399 0.94574 0.21465 0.20257 0.11795 1.17433 0.81383 0.75701 0.45395 0.90038 0.90515 0.80372 -0.05249 -0.09409 0.13786 1.17438 0.81381 0.76554 0.39923 0.90357 0.80942 0.85660 -0.08294 -0.04250 0.13512 1.17440 0.81400 0.75653 0.56834 0.91110 0.91261 0.78233 0.06284 0.15925 0.20595 1.17439 0.81403 0.75706 0.55312 0.89628 0.93376 0.78405 0.07193 0.14772 0.20121 1.17457 0.81387 0.80259 0.24426 0.89127 0.75759 0.80898 0.06287 0.17350 0.08313 1.17443 0.81413 0.75946 0.53197 0.91093 0.91197 0.77618 0.04228 0.11910 0.18057 1.17442 0.81414 0.75855 0.53165 0.93666 0.88315 0.78222 0.14645 -0.01182 0.18789 1.17445 0.81422 0.75242 0.60399 0.65382 0.97112 0.94685 0.02856 0.16456 0.10799 1.17421 0.81437 0.72612 0.68513 0.91552 0.92563 0.88218 0.19115 0.21196 0.14645 0.51031 0.21590 0.50719 0.21360 0.51365 0.24095 0.51209 0.24775 0.51301 0.25788 0.51339 0.24019 0.50693 0.28096 0.50866 0.26266 0.50753 0.24921 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 O O O O N C C C C C C C C C H H H H H H H H H -0.263942 -0.231628 -0.195664 -0.187872 0.021407 0.200345 0.267769 -0.347347 -0.333544 0.187381 -0.221015 -0.203319 -0.217977 -0.672719 0.273781 0.279216 0.245401 0.240161 0.229107 0.246420 0.212112 0.228676 0.243252 0.00000 -7.40041663e-01 1.18420179e+00 4.65436349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8810 3.0099 1.1830 3.7413 -58.6559 -83.4683 -88.9836 -4.4421 3.3457 3.3674 18.3800 -6.4323 -11.9477 -4.4421 3.3457 3.3674 -25.3110 -6.4901 -19.7227 -28.1782 -5.0155 9.9233 -13.8716 -17.1975 -17.1000 7.5357 -1973.3321 -937.6995 -452.6652 53.5690 -37.9924 64.0574 151.4573 -1.0502 176.2587 -508.5180 -474.1518 -255.0776 51.1863 19.5955 20.8785 0 -703.062528 9.003E-9 1.317E-4 13.6650837,-4.7822732,-8.8828105,-3.3025591,2.487409,2.5036024 C01 [X(C9H9N1O4)] -0.7400417 1.1842018 0.4654363 @ -0.000201949 0.000032386 -0.000143316 0.000039475 0.000128536 -0.000220682 -0.000124054 0.000152833 0.000094181 0.000061624 0.000071237 -0.000050137 0.000249717 -0.000468173 -0.000140903 -0.000080457 -0.000266193 0.000187636 -0.000064675 0.000513017 -0.000031632 -0.000033900 0.000068663 -0.000009762 -0.000005793 0.000101915 -0.000057962 -0.000011681 -0.000191002 0.000309466 0.000115283 0.000172674 -0.000112945 -0.000063741 -0.000249679 0.000128168 0.000064599 0.000059625 0.000065760 0.000077293 -0.000041867 -0.000060475 -0.000000954 -0.000010281 -0.000024932 -0.000007155 -0.000053990 0.000028219 0.000008467 0.000006212 0.000012499 0.000010245 -0.000038791 -0.000012025 0.000001218 0.000000784 -0.000009936 -0.000003125 -0.000000784 -0.000026070 -0.000013628 -0.000012412 0.000007804 -0.000011942 0.000021848 0.000063168 -0.000004867 0.000003443 0.000003873 186.10059999999993 AuxInfo=1/0/N:14,13,11,12,8,9,6,7,10,5,2,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s7;s1s2s6;s8;s9s11;s1;s13;s8;s9;s11;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000069123 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:14,13,11,12,8,9,6,7,10,5,2,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s7;s1s2s6;s8;s9s11;s1;s13;s8;s9;s11;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22528.inp" -scrdir="/scratch/" chk=000069123-Freq.chk nprocshared=8 mem=31GB #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 000069123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000548 0.000139 0.122560 0.035323 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.935933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 877.2730383575 158 372 158 51 51 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 23 23 23 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 0 186.10059999999993 AuxInfo=1/0/N:14,13,11,12,8,9,6,7,10,5,2,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s7;s1s2s6;s8;s9s11;s1;s13;s8;s9;s11;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335018 0.000000 3.834680 5.356893 0.000000 2.789739 3.710417 2.281898 0.000000 2.934128 4.134485 1.290306 1.288716 0.000000 2.383913 2.438418 3.620490 2.902977 2.530068 0.000000 2.956371 3.662544 2.376737 2.379005 1.485779 1.418462 0.000000 3.543115 2.977056 4.781847 4.257193 3.801482 1.415098 2.426682 0.000000 4.289646 4.873367 2.814490 3.545338 2.465839 2.472922 1.409813 2.825982 0.000000 1.384826 1.252836 4.212535 2.879207 3.052426 1.503558 2.589291 2.493773 3.876797 0.000000 4.716232 4.370057 5.022517 5.003760 4.283982 2.459770 2.803615 1.412061 2.444783 3.807483 0.000000 5.014853 5.154708 4.212944 4.722067 3.765759 2.849019 2.432797 2.448808 1.410538 4.348807 1.413764 0.000000 1.498570 2.781966 4.942616 3.624432 4.121617 3.774453 4.395561 4.844865 5.760293 2.450205 6.113610 6.497051 0.000000 2.423031 4.265872 4.987167 4.165266 4.526402 4.787172 5.081066 5.939234 6.359934 3.712365 7.073523 7.250706 1.523948 0.000000 3.805412 2.705972 5.733587 4.947996 4.681841 2.160404 3.414386 1.094445 3.920363 2.651518 2.185028 3.445449 4.885573 6.115211 0.000000 4.975226 5.796850 2.504583 3.802787 2.638687 3.450942 2.164107 3.918925 1.093345 4.749835 3.446768 2.191706 6.398613 6.813903 5.013192 0.000000 5.636995 5.052272 6.095812 6.069397 5.377691 3.446589 3.898171 2.173733 3.437582 4.666559 1.094620 2.179696 6.976664 7.985435 2.515317 4.357041 0.000000 2.114769 2.729370 5.124146 3.393992 4.207208 4.046687 4.632773 5.167512 6.041155 2.674160 6.461125 6.830407 1.104547 2.200718 5.202257 6.650871 7.340676 0.000000 2.120202 2.720756 5.870109 4.565323 4.993475 4.128182 5.007987 4.940279 6.324992 2.728990 6.273370 6.864955 1.104935 2.203637 4.745846 7.075620 7.012477 1.793836 0.000000 6.077097 6.230369 4.881999 5.651782 4.634613 3.943480 3.425178 3.442484 2.171907 5.442813 2.182193 1.094468 7.566890 8.261731 4.354408 2.526611 2.517035 7.911862 7.936529 0.000000 3.396021 4.915901 5.984714 5.027723 5.530142 5.775920 6.134534 6.896073 7.438999 4.576560 8.087350 8.321400 2.162492 1.105278 6.974196 7.890896 8.973163 2.552819 2.553612 9.344546 0.000000 2.678450 4.682025 5.141444 4.732454 4.811930 4.910048 5.193749 5.939531 6.350760 4.008143 6.985400 7.158454 2.178869 1.103241 6.119664 6.806135 7.849874 3.115038 2.552783 8.120998 1.790664 0.000000 2.672761 4.680716 4.277255 3.617830 3.993957 4.839984 4.834306 6.127003 6.070214 3.967181 7.152903 7.125849 2.174682 1.102919 6.475559 6.367230 8.142132 2.541396 3.114148 8.097933 1.791249 1.791166 0.000000 C9H9NO4 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 0 186.10059999999993 AuxInfo=1/0/N:14,13,11,12,8,9,6,7,10,5,2,3,4,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:23OO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s7;s1s2s6;s8;s9s11;s1;s13;s8;s9;s11;s13;s13;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0178215 0.5417475 0.3992395 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= 5253 NPrTT= 27349 LenC2= 4877 LenP2D= 16676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.16D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.650220066745 -702.660629436810 -0.010409370065 -700.592174961101 2.068454475708 -702.683636474729 -2.091461513628 -702.604903759553 0.078732715177 -703.019133325951 -0.414229566398 -703.047166178215 -0.028032852264 -703.061392596813 -0.014226418598 -703.062311397974 -0.000918801161 -703.062507539799 -0.000196141825 -703.062517348380 -0.000009808581 -703.062520759945 -0.000003411566 -703.062477176016 0.000043583929 -703.062460494667 0.000016681349 -703.062478146468 -0.000017651801 -703.062478875019 -0.000000728551 -703.062478998856 -0.000000123837 -703.062479031641 -0.000000032785 -703.062479035969 -0.000000004328 -703.062479036236 -0.000000000267 -703.062479036263 -0.000000000028 -703.062479036256 0.000000000007 -703.062479036 22 6.999085591158e+02 -3.399042442269e+03 1.118798365760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001361. IVT= 95960 IEndB= 95960 NGot= 4160749568 MDV= 4081757968 LenX= 4081757968 LenY= 4081732563 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749176 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 3.47D+02 9.99D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 1.85D+02 4.00D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 8.98D-01 1.10D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 7.30D-04 2.66D-03. 54 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.32D-07 3.31D-05. 10 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.07D-11 2.59D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.94D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 342 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.648 6.132 129.911 15.618 -6.797 71.898 278.787 -3.993 296.611 65.641 -49.472 156.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT693.600S Sat Jun 3 14:41:54 2017 -18.81408 -18.80908 -18.80815 -18.77192 -14.21811 -10.04476 -9.99155 -9.96481 -9.96123 -9.95006 -9.94702 -9.94638 -9.94599 -9.89643 -1.11777 -1.01848 -0.96244 -0.94134 -0.83142 -0.75209 -0.73485 -0.70486 -0.65763 -0.61500 -0.57626 -0.56234 -0.52740 -0.50260 -0.48263 -0.47452 -0.46015 -0.44647 -0.44174 -0.42840 -0.42004 -0.41150 -0.38425 -0.37246 -0.36205 -0.35398 -0.35108 -0.34718 -0.32204 -0.30896 -0.27867 -0.27507 -0.27083 -0.26131 -0.25992 -0.24250 -0.23730 -0.14308 -0.09446 -0.06871 -0.03251 0.03824 0.05623 0.06966 0.08569 0.09868 0.10519 0.11064 0.11833 0.13162 0.14378 0.15093 0.16136 0.16433 0.18186 0.18755 0.18917 0.20012 0.22066 0.22086 0.22805 0.24248 0.25215 0.26015 0.26858 0.27577 0.27995 0.28773 0.30363 0.31467 0.31627 0.33255 0.33539 0.34293 0.35554 0.36336 0.36435 0.37478 0.39187 0.40508 0.42196 0.43954 0.44270 0.46119 0.46300 0.47761 0.49498 0.52327 0.54025 0.55240 0.58257 0.58981 0.60807 0.61267 0.63935 0.64918 0.67031 0.68495 0.71425 0.72707 0.74497 0.79149 0.80071 0.83899 0.85457 0.86421 0.89618 0.90813 0.92225 0.93742 0.94230 0.97095 0.99459 1.00404 1.03271 1.06708 1.08140 1.09061 1.10452 1.13387 1.17507 1.22383 1.25134 1.26865 1.32451 1.43617 1.55511 1.66590 1.67195 1.77399 22.23887 22.47374 22.48439 22.54098 22.55227 22.61505 22.63183 22.65016 22.74112 31.32315 41.44501 41.49100 41.52526 41.55880 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 O O O O N C C C C C C C C C H H H H H H H H H -0.263993 -0.231689 -0.195671 -0.187878 0.021395 0.200312 0.267798 -0.347330 -0.333500 0.187565 -0.221033 -0.203338 -0.217974 -0.672680 0.273764 0.279200 0.245394 0.240139 0.229095 0.246417 0.212106 0.228666 0.243234 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 O O O O N C C C C C C C C C -0.263993 -0.231689 -0.195671 -0.187878 0.021395 0.200312 0.267798 -0.073565 -0.054300 0.187565 0.024360 0.043079 0.251261 0.011326 0.00000 -8.80824591e-01 -7.54170762e-01 -9.06477969e-01 1.54648159e+02 6.13161638e+00 1.29910789e+02 1.56179732e+01 -6.79711506e+00 7.18977964e+01 -10.8336 -6.5380 -4.5881 0.0005 0.0008 0.0009 12.8911 44.6249 64.0390 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 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