Gaussian 09 GINC-KIMIK2021 CBGUSER 000080470 EM64L-G09RevD.01 11-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:13,14,10,11,9,12,6,7,8,5,2,3,4,1/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;;s5;s1s7;s6s7;s6;s8s10;s2s6;s12;s1;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24702.inp" -scrdir="/scratch/" chk=000080470.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080470 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 7 8 9 10 10 11 12 13 13 13 14 14 14 8 14 12 5 5 7 9 10 12 8 9 11 15 11 16 17 13 18 19 20 21 22 23 1.3634 1.4257 1.2329 1.2537 1.2537 1.4223 1.395 1.3949 1.4543 1.3948 1.3949 1.3949 1.0878 1.3949 1.0862 1.0867 1.5011 1.0938 1.0931 1.095 1.0951 1.0945 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 9 9 10 5 5 8 1 1 7 6 6 7 6 6 11 8 8 10 2 2 6 12 12 12 18 18 19 1 1 1 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 14 4 7 7 10 12 12 8 9 9 7 11 11 7 15 15 11 16 16 10 17 17 6 13 13 18 19 20 19 20 20 21 22 23 22 23 23 116.9889 122.2164 118.8857 118.8979 119.9942 120.0735 119.9324 120.709 119.2886 120.0024 121.0803 118.9201 119.9996 119.9999 118.7461 121.2536 120.0058 121.8786 118.1081 119.9981 120.4057 119.596 124.9611 117.5251 117.5132 111.4083 109.9871 109.1962 110.4391 106.8368 108.8852 112.1107 109.4761 108.3764 109.4276 108.8255 108.552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 3 3 4 4 10 10 12 12 9 9 12 12 9 9 10 10 5 5 9 9 5 5 8 8 1 1 7 7 6 6 16 16 2 2 2 6 6 6 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 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 8 8 14 14 14 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 11 21 22 23 8 9 8 9 7 15 7 15 11 16 11 16 2 13 2 13 1 11 1 11 6 15 6 15 10 17 10 17 8 17 8 17 18 19 20 18 19 20 -89.9928 89.9465 41.7791 -79.8545 161.9103 -179.8934 0.0035 0.0824 179.9793 -0.0099 -179.7887 179.9826 0.2038 0.0052 -178.9786 -179.9873 1.0289 30.2851 -149.9847 -149.7224 30.0078 -0.1508 179.9106 179.953 0.0144 -179.8975 -0.1244 0.0001 179.7733 -179.9591 -0.1383 -0.0191 179.8017 0.0093 -179.8129 179.031 -0.7913 -144.4161 92.7823 -26.6456 35.8332 -86.9684 153.6037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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= 4835 LenP2D= 16753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.01D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00174 0.00501 0.00739 0.01635 0.01944 0.02018 0.02088 0.02128 0.02161 0.02165 0.02173 0.02615 0.03151 0.04219 0.07072 0.07263 0.10254 0.10872 0.13210 0.14984 0.15377 0.15831 0.15972 0.15996 0.16006 0.16031 0.16155 0.16243 0.22529 0.23065 0.23940 0.24421 0.24959 0.25016 0.25101 0.25403 0.27657 0.29119 0.32714 0.34145 0.34279 0.34326 0.34345 0.34430 0.34736 0.35113 0.35200 0.35302 0.36960 0.38930 0.40179 0.41396 0.42489 0.45060 0.46335 0.46643 0.49427 0.52419 0.74097 0.79355 0.82072 0.89866 RFO step: Lambda=-1.42595529D-07. 1 2 3 0.00130429 0.00000142 0.00000000 0.00000136 0.00000038 0.00000038 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 2.63338 2.80193 2.38902 2.43629 2.43876 2.80047 2.67593 2.68617 2.84823 2.69676 2.65455 2.67615 2.06893 2.65943 2.06839 2.06858 2.87911 2.09021 2.09040 2.07886 2.08397 2.09183 2.07736 2.04650 2.17027 2.05262 2.05987 2.07451 2.06348 2.14519 2.11214 2.05148 2.11957 2.12859 2.08971 2.05778 2.09694 2.08143 2.10479 2.10628 2.09820 2.07858 2.11070 2.05936 2.11260 2.09794 2.11222 2.07302 1.93928 1.94044 1.90166 1.87649 1.90314 1.90216 1.91152 1.93057 1.83261 1.93773 1.92646 1.92230 -1.77098 1.50113 1.16494 -0.97633 -3.04964 -2.54448 0.59548 0.62737 -2.51586 0.02478 -3.12564 -3.12260 0.01017 0.00262 3.12713 -3.13291 -0.00840 0.03314 -3.10762 -3.11449 0.02794 0.15167 -3.11816 -2.98822 0.02513 3.10402 -0.02863 -0.03922 3.11132 3.01900 -0.08814 0.00269 -3.10446 -0.01637 3.08972 -3.14107 -0.03499 -2.10098 2.09291 -0.00379 1.03978 -1.04952 3.13697 0.00009 0.00006 -0.00005 -0.00001 -0.00014 -0.00002 0.00000 -0.00001 0.00006 -0.00012 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00005 -0.00004 -0.00001 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00009 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00005 -0.00001 -0.00005 -0.00002 -0.00012 0.00015 0.00004 -0.00002 -0.00002 0.00016 -0.00018 0.00003 0.00017 -0.00017 -0.00004 -0.00003 0.00011 -0.00008 -0.00007 0.00000 0.00006 0.00006 -0.00016 0.00010 0.00000 0.00005 -0.00005 -0.00019 0.00017 -0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00008 0.00003 -0.00008 0.00008 -0.00006 0.00014 0.00049 0.00162 0.00169 0.00171 0.00008 0.00017 -0.00026 -0.00017 -0.00011 -0.00007 -0.00016 -0.00012 0.00015 0.00008 0.00020 0.00013 0.00067 0.00083 0.00062 0.00078 0.00063 0.00027 0.00053 0.00017 -0.00015 -0.00019 -0.00005 -0.00010 -0.00045 -0.00038 -0.00013 -0.00005 -0.00003 -0.00012 0.00004 -0.00005 0.00065 0.00064 0.00055 0.00049 0.00047 0.00039 0.00016 0.00018 -0.00003 -0.00001 -0.00012 -0.00003 0.00000 0.00003 0.00009 -0.00019 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00005 0.00002 0.00000 -0.00001 -0.00005 0.00003 -0.00022 0.00020 -0.00008 -0.00011 0.00001 -0.00010 0.00009 -0.00019 0.00007 0.00012 -0.00029 0.00025 0.00005 -0.00013 0.00005 0.00008 0.00007 -0.00002 -0.00004 -0.00012 0.00009 0.00003 -0.00008 -0.00007 0.00015 0.00020 -0.00018 0.00008 0.00001 0.00004 -0.00016 -0.00026 -0.00006 0.00002 0.00008 0.00016 0.00004 -0.00115 -0.00125 0.00144 0.00155 0.00151 0.00118 0.00134 0.00114 0.00129 0.00007 -0.00004 0.00000 -0.00011 -0.00007 0.00011 0.00001 0.00019 0.00018 0.00049 0.00010 0.00042 0.00016 0.00028 0.00000 0.00012 -0.00026 -0.00014 -0.00010 0.00001 -0.00004 -0.00001 -0.00011 -0.00009 0.00009 0.00007 -0.00009 -0.00011 -0.00158 -0.00161 -0.00135 -0.00190 -0.00192 -0.00167 0.00016 0.00014 -0.00004 0.00003 -0.00014 -0.00007 -0.00001 0.00001 0.00018 -0.00025 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00006 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00027 0.00017 -0.00020 0.00004 0.00005 -0.00012 0.00007 -0.00003 -0.00011 0.00014 -0.00012 0.00008 0.00001 -0.00015 0.00016 -0.00001 0.00000 -0.00002 0.00002 -0.00006 -0.00007 0.00012 -0.00007 -0.00002 0.00010 0.00001 -0.00001 0.00007 0.00003 0.00006 -0.00017 -0.00030 0.00002 0.00005 0.00000 0.00024 -0.00002 -0.00101 -0.00076 0.00306 0.00324 0.00322 0.00126 0.00151 0.00087 0.00112 -0.00004 -0.00011 -0.00016 -0.00023 0.00008 0.00020 0.00021 0.00032 0.00085 0.00132 0.00072 0.00120 0.00079 0.00055 0.00053 0.00029 -0.00040 -0.00033 -0.00015 -0.00008 -0.00049 -0.00039 -0.00024 -0.00014 0.00006 -0.00005 -0.00005 -0.00016 -0.00093 -0.00097 -0.00080 -0.00141 -0.00145 -0.00128 2.63354 2.80208 2.38897 2.43632 2.43863 2.80041 2.67592 2.68617 2.84840 2.69651 2.65458 2.67616 2.06891 2.65943 2.06836 2.06860 2.87905 2.09018 2.09039 2.07887 2.08395 2.09184 2.07738 2.04623 2.17044 2.05242 2.05990 2.07456 2.06335 2.14526 2.11211 2.05136 2.11971 2.12848 2.08979 2.05779 2.09678 2.08158 2.10478 2.10628 2.09818 2.07860 2.11064 2.05929 2.11272 2.09786 2.11220 2.07312 1.93929 1.94043 1.90174 1.87652 1.90320 1.90198 1.91122 1.93059 1.83266 1.93773 1.92671 1.92228 -1.77199 1.50038 1.16800 -0.97309 -3.04642 -2.54322 0.59699 0.62825 -2.51473 0.02474 -3.12575 -3.12275 0.00994 0.00270 3.12732 -3.13270 -0.00807 0.03398 -3.10630 -3.11377 0.02913 0.15247 -3.11761 -2.98769 0.02542 3.10361 -0.02896 -0.03937 3.11124 3.01851 -0.08853 0.00245 -3.10459 -0.01631 3.08967 -3.14113 -0.03515 -2.10191 2.09194 -0.00459 1.03837 -1.05098 3.13569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000029 0.005434 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.127302e-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 7 8 9 10 10 11 12 13 13 13 14 14 14 8 14 12 5 5 7 9 10 12 8 9 11 15 11 16 17 13 18 19 20 21 22 23 1.3935 1.4827 1.2642 1.2892 1.2905 1.4819 1.416 1.4215 1.5072 1.4271 1.4047 1.4162 1.0948 1.4073 1.0945 1.0946 1.5236 1.1061 1.1062 1.1001 1.1028 1.107 1.0993 -DE/DX = 0.0001|-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 = 0.0001|-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 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 8 3 3 4 9 9 10 5 5 8 1 1 7 6 6 7 6 6 11 8 8 10 2 2 6 12 12 12 18 18 19 1 1 1 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 14 4 7 7 10 12 12 8 9 9 7 11 11 7 15 15 11 16 16 10 17 17 6 13 13 18 19 20 19 20 20 21 22 23 22 23 23 117.2561 124.3471 117.6063 118.0217 118.8605 118.2285 122.9101 121.0168 117.5409 121.4422 121.9594 119.7315 117.902 120.1455 119.2569 120.5956 120.6808 120.2182 119.0939 120.9345 117.9925 121.043 120.2029 121.0216 118.7756 111.1124 111.1788 108.9573 107.5151 109.0418 108.9855 109.5219 110.6135 105.0007 111.0237 110.3783 110.1397 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 3 3 4 4 10 10 12 12 9 9 12 12 9 9 10 10 5 5 9 9 5 5 8 8 1 1 7 7 6 6 16 16 2 2 2 6 6 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 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 8 8 14 14 14 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 7 11 21 22 23 8 9 8 9 7 15 7 15 11 16 11 16 2 13 2 13 1 11 1 11 6 15 6 15 10 17 10 17 8 17 8 17 18 19 20 18 19 -101.4699 86.0087 66.7463 -55.9396 -174.7317 -145.7879 34.1184 35.9459 -144.1479 1.4197 -179.086 -178.9116 0.5828 0.1499 179.1711 -179.5025 -0.4812 1.8987 -178.0537 -178.4469 1.6007 8.6902 -178.6574 -171.2123 1.44 177.8472 -1.6403 -2.247 178.2655 172.9759 -5.0502 0.1539 -177.8722 -0.938 177.0276 -179.9702 -2.0045 -120.3773 119.9147 -0.217 59.5748 -60.1333 -DE/DX = 0.0|-DE/DX = 0.0|-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 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:13,14,10,11,9,12,6,7,8,5,2,3,4,1/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;;s5;s1s7;s6s7;s6;s8s10;s2s6;s12;s1;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398383 0.000000 4.078176 5.064549 0.000000 2.468037 6.419843 2.195318 0.000000 2.825577 5.220908 1.253743 1.253663 0.000000 4.153088 2.385352 4.107433 4.721197 3.710692 0.000000 2.401677 4.298032 2.306001 2.306077 1.422308 2.416062 0.000000 1.363427 5.053331 3.575649 2.742342 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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 1.13215 0.85958 0.93125 0.88878 1.03119 1.36081 1.09608 0.18718 0.43547 0.32138 1.13250 0.85917 0.97574 0.86101 1.31960 1.06248 1.00056 0.41223 0.24819 0.31501 1.13267 0.85888 0.98572 0.91975 1.34409 0.93270 1.04423 0.41938 0.19450 0.36121 1.13268 0.85886 0.98605 0.92829 0.93355 1.35814 1.02866 0.18911 0.40024 0.35669 1.15951 0.83050 0.89644 0.58652 0.99435 0.99376 0.98672 0.11085 0.11297 0.30485 1.17427 0.81386 0.75831 0.40088 0.92737 0.92868 0.79843 -0.08997 -0.34844 0.22297 1.17422 0.81383 0.76288 0.32244 0.88992 0.88159 0.87081 -0.09748 -0.08161 0.22771 1.17438 0.81386 0.77745 0.27597 0.82472 0.94389 0.79514 -0.02693 -0.02757 0.17590 1.17435 0.81387 0.75534 0.59670 0.91349 0.98994 0.72376 0.17874 0.20276 0.18327 1.17438 0.81393 0.75733 0.56355 0.94728 0.94389 0.73117 0.09376 0.08656 0.22645 1.17433 0.81400 0.75283 0.54059 0.92282 0.94999 0.77208 0.02669 0.16622 0.23501 1.17454 0.81380 0.79460 0.30042 0.94147 0.82954 0.73430 0.08840 0.10879 0.12680 1.17415 0.81424 0.72926 0.69963 0.91616 0.92833 0.91820 0.20448 0.20450 0.19235 1.17431 0.81431 0.74977 0.66998 0.92213 0.96678 0.76882 0.18578 0.17824 0.10350 0.50422 0.16784 0.51866 0.22170 0.51333 0.21995 0.51172 0.25274 0.50836 0.24910 0.50704 0.22213 0.51697 0.25824 0.51920 0.26356 0.51478 0.22803 1.6334 -6.2458 0.4381 6.4707 -85.5889 -83.9326 -80.3784 -1.1364 -11.1912 -4.4095 -2.2889 -0.6326 2.9215 -1.1364 -11.1912 -4.4095 -2.0095 -28.8869 -3.0925 4.0205 -51.5425 0.1333 -9.2547 6.6413 0.8060 -1.5680 -2705.0630 -977.2103 -166.6068 -25.4544 -90.9655 26.7055 -3.0990 29.7372 3.9751 -652.7065 -479.3411 -190.7727 -49.7258 -9.6511 -8.1713 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:13,14,10,11,9,12,6,7,8,5,2,3,4,1/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;;s5;s1s7;s6s7;s6;s8s10;s2s6;s12;s1;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.460339 0.000000 4.074294 4.986399 0.000000 2.814913 6.212658 2.281459 0.000000 2.935510 5.094770 1.289231 1.290537 0.000000 4.248081 2.405628 4.215036 4.755099 3.779948 0.000000 2.466514 4.221607 2.372546 2.378795 1.481946 2.444655 0.000000 1.393525 5.098900 3.610341 2.917258 2.532230 2.860683 1.427066 0.000000 3.745660 2.817501 2.819097 3.555968 2.468711 1.416043 1.404728 2.470055 0.000000 3.719383 3.704692 5.007350 5.035907 4.289056 1.421458 2.807930 2.456631 2.443121 0.000000 2.429986 4.863679 4.764833 4.291196 3.807810 2.458155 2.435873 1.416159 2.823200 1.407310 0.000000 5.753950 1.264212 5.143438 6.027528 4.973905 1.507216 3.807693 4.367254 2.509155 2.572998 3.857618 0.000000 6.649099 2.429966 6.607430 7.339396 6.346655 2.608399 5.052737 5.298514 3.891097 3.016490 4.423580 1.523558 0.000000 1.482719 7.372889 4.946751 3.089573 3.696393 5.179561 3.440234 2.456193 4.705658 4.575481 3.274747 6.662047 7.505928 0.000000 4.635125 2.472750 2.552682 3.840520 2.673338 2.172371 2.176569 3.462478 1.094828 3.434383 3.917934 2.689993 4.204889 5.560571 0.000000 4.588663 4.062212 6.078642 6.106530 5.383587 2.187389 3.902409 3.439410 3.439723 1.094545 2.162529 2.809485 2.653158 5.353984 4.344877 0.000000 2.634048 5.841534 5.705898 4.987619 4.685474 3.455205 3.421915 2.158459 3.916987 2.183483 1.094647 4.752496 5.070411 3.251872 5.011500 2.504301 0.000000 6.591737 3.161005 6.874388 7.616215 6.602972 2.904940 5.251618 5.320096 4.223945 2.991486 4.325858 2.181439 1.106091 7.560019 4.661610 2.452334 4.836708 0.000000 6.643401 3.159356 7.049948 7.463812 6.612272 2.909966 5.264011 5.328728 4.245633 2.979904 4.325512 2.182350 1.106192 7.313512 4.695218 2.423581 4.846568 1.784256 0.000000 7.676280 2.532829 7.245125 8.162675 7.123362 3.517163 5.925042 6.308711 4.657374 4.097324 5.503176 2.149509 1.100085 8.538684 4.754941 3.744602 6.170100 1.796552 1.796005 0.000000 2.123065 7.276966 4.552137 2.441496 3.304035 5.288061 3.359117 2.792043 4.616159 4.935826 3.803417 6.715234 7.695052 1.102787 5.323138 5.801796 4.017371 7.893535 7.506741 8.669035 0.000000 2.139971 7.418953 5.718814 3.964187 4.442402 5.156661 3.885621 2.733797 4.961194 4.341497 3.078978 6.585237 7.243171 1.106951 5.902675 4.948735 2.822905 7.298779 6.903701 8.296111 1.821363 0.000000 2.061713 8.358799 5.557560 3.659023 4.386909 6.146854 4.313601 3.326851 5.639653 5.494817 4.130707 7.646194 8.473855 1.099293 6.470409 6.234122 3.944578 8.447758 8.307033 9.520486 1.807999 1.808795 0.000000 1.1631734 0.4453380 0.3335257 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= 155 155 155 155 155 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 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= 4813 LenP2D= 16564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.52D-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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.629940483164 -702.645689942985 -0.015749459821 -700.286519158892 2.359170784093 -702.724410951152 -2.437891792260 -702.488847417652 0.235563533499 -702.986527379501 -0.497679961849 -703.001698313916 -0.015170934415 -703.007518409483 -0.005820095567 -703.008879876596 -0.001361467112 -703.008967043427 -0.000087166832 -703.008990802712 -0.000023759285 -703.009002240196 -0.000011437484 -703.009013103882 -0.000010863686 -703.009020496209 -0.000007392327 -703.009022385439 -0.000001889230 -703.008935567294 0.000086818145 -703.008935685132 -0.000000117838 -703.008935492169 0.000000192963 -703.008935701325 -0.000000209156 -703.008935725823 -0.000000024498 -703.008935726466 -0.000000000643 -703.008935726525 -0.000000000059 -703.008935726551 -0.000000000026 -703.008935726539 0.000000000012 -703.008935727 24 7.010624905171e+02 -3.403758921403e+03 1.120176834896e+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= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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. 6.42639834e-01 -2.45726960e+00 1.72365278e-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 -0.005094422 -0.015145582 -0.026355049 0.001191879 0.044444811 0.023490251 0.021856749 0.049323382 0.002170101 -0.049251635 -0.007881529 -0.001770816 -0.002086079 0.000351014 -0.000607763 -0.007748585 0.004164418 0.001748669 0.023207866 -0.002170319 0.001676885 -0.007934956 -0.013957274 0.002577000 0.004138428 0.010599113 0.001555626 -0.006469050 -0.017007338 -0.003449667 0.010462717 -0.009155081 0.000142586 0.021591908 -0.019261384 -0.013052948 0.004808170 -0.004584012 -0.013752062 -0.013246936 -0.005030127 0.015522095 -0.001650890 0.004777630 0.000889991 0.005839664 -0.001841663 -0.000243701 -0.005126369 -0.003570290 -0.000457971 -0.001470621 -0.008005665 -0.003734416 0.003642816 -0.007720568 0.002782121 0.004418676 0.002362647 0.003649640 0.000323284 0.005715960 0.004819984 0.002072472 -0.008014563 0.005687581 -0.003475084 0.001606423 -0.003288138 0.049323382 0.013521850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -703.035785500321 -703.035912462868 -0.000126962546 -703.035909673058 0.000002789810 -703.035911983124 -0.000002310066 -703.035912727452 -0.000000744328 -703.035913832751 -0.000001105298 -703.035946459078 -0.000032626328 -703.035946585528 -0.000000126450 -703.035946451287 0.000000134241 -703.035946581246 -0.000000129959 -703.035946603675 -0.000000022429 -703.035946603920 -0.000000000245 -703.035946604014 -0.000000000094 -703.035946603996 0.000000000019 -703.035946604 14 6.998987669174e+02 -3.360362419065e+03 1.099322019845e+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= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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 -18.809457 -18.808865 -18.805662 -18.771320 -14.219831 -10.011476 -10.010288 -9.990115 -9.960248 -9.954491 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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 1.13229 0.85946 0.93891 0.90843 1.01464 1.32616 1.09756 0.21397 0.42798 0.35460 1.13256 0.85913 0.97860 0.86853 1.33810 1.07534 0.94577 0.43789 0.22457 0.35026 1.13278 0.85880 0.99391 0.93061 1.27035 0.96459 1.04503 0.41655 0.23373 0.33745 1.13277 0.85882 0.99170 0.93201 0.97045 1.32301 0.99036 0.25032 0.43105 0.31248 1.15966 0.83050 0.89344 0.65208 0.97528 0.97683 0.95676 0.16567 0.14074 0.22790 1.17437 0.81391 0.75341 0.47494 0.90419 0.91348 0.78811 -0.07973 -0.30960 0.23156 1.17435 0.81385 0.76111 0.39510 0.87724 0.84824 0.85823 -0.11148 -0.10586 0.22602 1.17446 0.81391 0.77374 0.33146 0.80735 0.92457 0.79148 -0.02659 -0.00656 0.18012 1.17438 0.81390 0.75591 0.60162 0.90637 0.98378 0.71955 0.13812 0.18759 0.19001 1.17441 0.81396 0.75548 0.58044 0.93684 0.93378 0.73159 0.08276 0.08605 0.23094 1.17436 0.81404 0.75219 0.54975 0.91363 0.93843 0.77204 0.00646 0.16117 0.24430 1.17466 0.81385 0.79455 0.33849 0.92154 0.86630 0.66292 0.06414 0.05759 0.17320 1.17419 0.81427 0.72573 0.72191 0.90699 0.91345 0.92044 0.21103 0.20057 0.19681 1.17440 0.81429 0.75069 0.69550 0.89574 0.94392 0.77983 0.16500 0.17483 0.11880 0.50014 0.17892 0.51533 0.23315 0.51016 0.23129 0.50404 0.25502 0.50428 0.25749 0.50502 0.22700 0.50881 0.23051 0.51312 0.27400 0.51277 0.24372 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 -0.274000 -0.210747 -0.183806 -0.192959 0.021136 0.335356 0.263207 0.236069 -0.471228 -0.326265 -0.326382 0.132766 -0.785379 -0.513010 0.320941 0.251527 0.258549 0.240944 0.238237 0.267975 0.260680 0.212885 0.243504 0.00000 6.26639855e-01 -2.74340078e+00 4.15398876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5928 -6.9730 1.0558 7.2301 -82.1880 -84.1540 -81.2129 -0.9645 -4.6210 -1.0783 0.3303 -1.6357 1.3054 -0.9645 -4.6210 -1.0783 -1.4187 -45.6153 2.9665 -4.8666 -68.3510 5.1746 -1.8263 0.4046 7.3321 10.8506 -2698.6981 -1078.6186 -170.0580 -33.7588 86.5807 21.6681 20.5645 122.7657 7.4654 -691.2967 -488.2569 -206.7138 -28.7577 26.7746 -0.9266 0 -703.0359466 7.648E-9 5.221E-5 0.2455346,-1.2160894,0.9705548,-0.7170634,-3.4355943,-0.8016599 C01 [X(C9H9N1O4)] 0.6266399 -2.7434008 0.4153989 @ -0.000080271 0.000038466 -0.000092555 -0.000007699 -0.000047371 -0.000017525 0.000012373 -0.000034267 -0.000048915 0.000100830 -0.000013219 -0.000110054 -0.000093711 0.000034076 0.000201067 -0.000077130 -0.000047711 0.000009673 -0.000042015 -0.000138875 -0.000060451 0.000117149 0.000120028 0.000039556 0.000040909 0.000059155 -0.000006727 -0.000010169 0.000007514 -0.000014228 0.000017022 -0.000019626 -0.000002105 0.000067247 0.000021601 0.000027644 -0.000027032 0.000034292 -0.000014618 -0.000026463 -0.000040527 0.000103892 -0.000013459 -0.000004440 -0.000004396 -0.000008082 0.000009013 0.000009182 -0.000006882 -0.000001104 0.000010955 -0.000001443 0.000004850 0.000004475 0.000017500 0.000014073 -0.000004231 0.000007255 -0.000011771 0.000002907 0.000005735 0.000011420 -0.000020190 0.000003609 0.000016023 -0.000006796 0.000004730 -0.000011600 -0.000006561 186.10059999999993 AuxInfo=1/0/N:13,14,10,11,9,12,6,7,8,5,2,3,4,1/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;;s5;s1s7;s6s7;s6;s8s10;s2s6;s12;s1;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000080470 EM64L-G09RevD.01 11-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:13,14,10,11,9,12,6,7,8,5,2,3,4,1/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;;s5;s1s7;s6s7;s6;s8s10;s2s6;s12;s1;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8169.inp" -scrdir="/scratch/" chk=000080470-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080470 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| 0.000185 0.000055 0.017025 0.004363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.409158e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.1056850887 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:13,14,10,11,9,12,6,7,8,5,2,3,4,1/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;;s5;s1s7;s6s7;s6;s8s10;s2s6;s12;s1;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.460340 0.000000 4.074294 4.986400 0.000000 2.814912 6.212658 2.281459 0.000000 2.935509 5.094770 1.289231 1.290538 0.000000 4.248081 2.405628 4.215036 4.755099 3.779947 0.000000 2.466514 4.221607 2.372546 2.378795 1.481945 2.444655 0.000000 1.393525 5.098901 3.610341 2.917258 2.532230 2.860683 1.427067 0.000000 3.745660 2.817502 2.819097 3.555968 2.468711 1.416042 1.404728 2.470056 0.000000 3.719384 3.704692 5.007349 5.035906 4.289055 1.421458 2.807930 2.456631 2.443120 0.000000 2.429986 4.863680 4.764833 4.291196 3.807810 2.458155 2.435873 1.416158 2.823200 1.407311 0.000000 5.753950 1.264213 5.143439 6.027529 4.973905 1.507216 3.807693 4.367255 2.509156 2.572998 3.857619 0.000000 6.649099 2.429966 6.607430 7.339396 6.346655 2.608399 5.052737 5.298513 3.891096 3.016490 4.423580 1.523558 0.000000 1.482719 7.372889 4.946751 3.089574 3.696393 5.179561 3.440235 2.456193 4.705658 4.575481 3.274746 6.662047 7.505928 0.000000 4.635125 2.472751 2.552682 3.840520 2.673338 2.172371 2.176569 3.462479 1.094828 3.434383 3.917934 2.689993 4.204890 5.560571 0.000000 4.588663 4.062213 6.078642 6.106530 5.383586 2.187390 3.902409 3.439410 3.439724 1.094546 2.162529 2.809485 2.653158 5.353984 4.344877 0.000000 2.634048 5.841534 5.705898 4.987618 4.685474 3.455205 3.421915 2.158459 3.916987 2.183483 1.094647 4.752495 5.070411 3.251872 5.011500 2.504301 0.000000 6.591737 3.161006 6.874388 7.616215 6.602972 2.904940 5.251618 5.320097 4.223946 2.991486 4.325859 2.181439 1.106091 7.560019 4.661611 2.452334 4.836708 0.000000 6.643401 3.159356 7.049947 7.463812 6.612271 2.909967 5.264011 5.328728 4.245633 2.979904 4.325512 2.182350 1.106192 7.313512 4.695218 2.423582 4.846568 1.784256 0.000000 7.676280 2.532829 7.245125 8.162674 7.123361 3.517163 5.925042 6.308711 4.657373 4.097324 5.503176 2.149508 1.100085 8.538684 4.754941 3.744602 6.170099 1.796552 1.796005 0.000000 2.123066 7.276967 4.552137 2.441496 3.304035 5.288061 3.359118 2.792044 4.616160 4.935827 3.803417 6.715234 7.695053 1.102788 5.323138 5.801797 4.017372 7.893536 7.506741 8.669035 0.000000 2.139971 7.418953 5.718814 3.964186 4.442402 5.156661 3.885621 2.733796 4.961194 4.341497 3.078978 6.585236 7.243170 1.106951 5.902675 4.948735 2.822904 7.298779 6.903701 8.296111 1.821363 0.000000 2.061714 8.358799 5.557560 3.659023 4.386909 6.146854 4.313601 3.326852 5.639654 5.494817 4.130707 7.646195 8.473856 1.099293 6.470409 6.234122 3.944579 8.447758 8.307034 9.520486 1.807999 1.808796 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:13,14,10,11,9,12,6,7,8,5,2,3,4,1/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;;s5;s1s7;s6s7;s6;s8s10;s2s6;s12;s1;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1631734 0.4453380 0.3335257 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= 4813 LenP2D= 16564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.52D-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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.647860698523 -701.958129566360 0.689731132163 -700.537148090991 1.420981475369 -702.776281407950 -2.239133316959 -702.828226516206 -0.051945108257 -702.926625933383 -0.098399417176 -703.007314231215 -0.080688297832 -703.034522211082 -0.027207979867 -703.035578689857 -0.001056478774 -703.035887845622 -0.000309155766 -703.035918735608 -0.000030889986 -703.035936923585 -0.000018187977 -703.035946717272 -0.000009793687 -703.035949769002 -0.000003051730 -703.035950833777 -0.000001064775 -703.035916446878 0.000034386899 -703.035916205254 0.000000241624 -703.035916408778 -0.000000203524 -703.035916574196 -0.000000165418 -703.035916602490 -0.000000028294 -703.035916605922 -0.000000003432 -703.035916606145 -0.000000000223 -703.035916606157 -0.000000000012 -703.035916606173 -0.000000000017 -703.035916606 24 6.998990197576e+02 -3.360362999785e+03 1.099322378333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912363. 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= 4.57D+02 1.11D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 3.86D+02 6.24D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 1.09D+00 1.30D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 7.76D-04 2.57D-03. 56 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.19D-07 3.32D-05. 7 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.03D-11 3.29D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.78D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 341 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.826 5.181 133.415 -2.247 -0.097 61.664 348.104 45.261 310.382 -16.484 -10.788 113.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT962.600S 2017-06-11T23:36:56.000+02:00 -18.80945 -18.80886 -18.80566 -18.77132 -14.21983 -10.01146 -10.01029 -9.99010 -9.96025 -9.95448 -9.95175 -9.95088 -9.94736 -9.91613 -1.11850 -0.98656 -0.96691 -0.96218 -0.82913 -0.76042 -0.72900 -0.69262 -0.66725 -0.64214 -0.58979 -0.57443 -0.51923 -0.49419 -0.48615 -0.47640 -0.46485 -0.44448 -0.44241 -0.42542 -0.42243 -0.41538 -0.40436 -0.39395 -0.38157 -0.36627 -0.36448 -0.34690 -0.33578 -0.31547 -0.27949 -0.27710 -0.26634 -0.25470 -0.24375 -0.24135 -0.22019 -0.14294 -0.11656 -0.07176 -0.03176 0.01865 0.05026 0.07061 0.07192 0.09281 0.09659 0.11286 0.11924 0.12907 0.13853 0.13974 0.15353 0.15640 0.16950 0.18120 0.18506 0.19623 0.20746 0.21274 0.22984 0.23340 0.23850 0.25391 0.25725 0.26533 0.28735 0.29037 0.29848 0.30411 0.31194 0.31931 0.33833 0.34250 0.35454 0.37774 0.38122 0.38552 0.39453 0.40396 0.41077 0.42792 0.44008 0.45993 0.48156 0.49704 0.50474 0.52762 0.55054 0.56792 0.57768 0.59515 0.60469 0.62739 0.63847 0.65399 0.67831 0.69324 0.73852 0.74248 0.78155 0.78729 0.82194 0.82607 0.83651 0.87133 0.88045 0.89124 0.89665 0.93633 0.95754 0.96673 1.00877 1.03134 1.03966 1.05906 1.08863 1.09544 1.09783 1.12510 1.14831 1.17015 1.28968 1.30295 1.33534 1.41803 1.54834 1.63888 1.67194 1.73609 22.23908 22.46935 22.50526 22.53503 22.56684 22.59660 22.63514 22.67550 22.74267 31.32310 41.44329 41.51711 41.52114 41.54395 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 -0.274042 -0.210779 -0.183810 -0.192960 0.021110 0.335415 0.263270 0.235965 -0.471292 -0.326250 -0.326320 0.132874 -0.785406 -0.512971 0.320947 0.251512 0.258554 0.240941 0.238235 0.267972 0.260665 0.212874 0.243496 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 -0.274042 -0.210779 -0.183810 -0.192960 0.021110 0.335415 0.263270 0.235965 -0.150345 -0.074737 -0.067766 0.132874 -0.038258 0.204065 0.00000 5.48842004e-01 -2.75923448e+00 4.20675790e-01 1.77825810e+02 5.18054057e+00 1.33414802e+02 -2.24740745e+00 -9.66426226e-02 6.16644254e+01 -9.2927 -3.9860 0.0008 0.0009 0.0010 3.9366 41.0276 51.7832 68.8320 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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