Gaussian 09 GINC-KIMIK2073 CBGUSER 000226820 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 122.0584 0 1 AuxInfo=1/0/N:9,7,6,8,5,4,1,2,3/E:(8,9)/CRV:8.1,9.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s2s3;s1;s5;s6;s4s5;s7;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1087.inp" -scrdir="/scratch/" chk=000226820.chk nprocshared=4 mem=3800MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 5 20 4 4 8 6 8 10 7 11 12 9 13 14 15 16 17 18 19 1.4279 0.9726 1.2419 1.2419 1.476 1.5343 1.5238 1.0962 1.5317 1.0968 1.0977 1.5208 1.0957 1.0961 1.0947 1.0955 1.0947 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 3 1 1 1 6 6 8 5 5 5 7 7 11 6 6 6 9 9 13 4 4 4 5 5 15 7 7 7 17 17 18 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 20 3 8 8 6 8 10 8 10 10 7 11 12 11 12 12 9 13 14 13 14 14 5 15 16 15 16 16 17 18 19 18 19 19 107.9902 124.9967 117.6124 117.3835 108.1586 109.4295 107.5872 110.3744 110.0452 111.154 112.2242 109.6283 109.4727 109.7208 108.3365 107.3276 111.4172 110.5214 109.7126 108.5386 109.2898 107.2576 108.3098 107.6115 106.8158 112.2289 112.397 109.2174 111.0239 110.2562 110.9867 108.0772 108.3175 108.0728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 2 2 2 3 3 3 1 1 1 8 8 8 10 10 10 1 1 1 6 6 6 10 10 10 5 5 5 11 11 11 12 12 12 6 6 6 13 13 13 14 14 14 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 8 10 5 15 16 5 15 16 7 11 12 7 11 12 7 11 12 4 15 16 4 15 16 4 15 16 9 13 14 9 13 14 9 13 14 17 18 19 17 18 19 17 18 19 -60.8182 59.4612 -179.6589 91.4446 -30.0972 -147.2717 -89.4956 148.9626 31.7881 -57.4503 -179.64 62.8764 -177.1368 60.6735 -56.8101 59.8186 -62.371 -179.8546 64.128 -177.218 -53.6441 -176.9562 -58.3023 65.2716 -54.5604 64.0935 -172.3326 178.7599 57.9969 -60.0767 -59.1031 -179.8661 62.0603 57.7766 -62.9864 178.94 -60.5527 179.6996 59.9814 61.3653 -58.3824 -178.1005 178.0375 58.2898 -61.4284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14757 LenC2= 2772 LenP2D= 9918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.23D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00218 0.00329 0.00476 0.00506 0.01002 0.03463 0.03577 0.04457 0.04556 0.04817 0.04834 0.05170 0.05365 0.05556 0.05584 0.06035 0.07293 0.08292 0.08422 0.09195 0.12171 0.12190 0.12641 0.15933 0.16009 0.16047 0.16530 0.17538 0.20125 0.21608 0.22551 0.22966 0.25222 0.26289 0.29008 0.29290 0.30292 0.31452 0.33910 0.34001 0.34100 0.34146 0.34182 0.34246 0.34271 0.34273 0.34293 0.34659 0.35091 0.42445 0.52415 0.72404 0.85426 RFO step: Lambda=-2.27374710D-07. 1 2 3 0.00228933 0.00000365 0.00000000 0.00000319 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.77761 1.87573 2.43074 2.42837 2.87538 2.91750 2.92063 2.08643 2.92096 2.09623 2.10115 2.91600 2.09052 2.09438 2.08484 2.08268 2.09110 2.08798 2.09108 1.90768 2.18884 2.03792 2.05636 1.96194 1.93213 1.80687 1.93156 1.92969 1.89721 1.96356 1.90823 1.90865 1.90873 1.91329 1.85840 1.96279 1.90210 1.90248 1.92295 1.91466 1.85564 1.93117 1.85552 1.85902 1.92614 1.96022 1.92786 1.93989 1.93884 1.94390 1.87918 1.87924 1.87990 -1.01133 1.15873 -3.09419 1.10745 -0.98428 -3.04055 -2.02272 2.16874 0.11246 -1.07857 3.08032 1.05183 3.03424 0.90995 -1.11854 0.93109 -1.19320 3.06150 1.01923 3.06805 -1.05564 -3.07666 -1.02784 1.13166 -0.95427 1.09455 -3.02914 3.06196 0.92441 -1.09395 -1.09722 3.04842 1.03006 0.93418 -1.20336 3.06146 -1.06400 3.12714 1.03151 1.06174 -1.03030 -3.12594 3.09884 1.00680 -1.08884 -0.00008 -0.00003 0.00004 -0.00002 -0.00006 0.00004 0.00013 -0.00004 -0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00007 -0.00004 -0.00006 0.00010 -0.00001 -0.00003 0.00003 0.00005 -0.00002 -0.00003 0.00007 0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 0.00002 0.00005 0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00002 -0.00001 -0.00005 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00021 0.00003 0.00014 0.00004 -0.00014 -0.00007 -0.00010 0.00005 -0.00010 0.00005 -0.00004 -0.00008 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00010 0.00008 -0.00022 0.00012 0.00029 0.00001 0.00007 -0.00023 -0.00018 0.00005 0.00007 -0.00021 0.00010 0.00001 -0.00001 0.00004 -0.00002 0.00015 -0.00006 0.00007 0.00006 -0.00021 -0.00036 0.00007 -0.00002 -0.00007 0.00008 0.00029 0.00009 0.00001 -0.00010 -0.00001 -0.00002 0.00003 0.00071 0.00063 0.00074 0.00049 0.00073 0.00036 0.00127 0.00151 0.00114 0.00076 0.00085 0.00087 0.00071 0.00080 0.00081 0.00091 0.00100 0.00101 -0.00062 -0.00079 -0.00041 -0.00041 -0.00058 -0.00020 -0.00074 -0.00092 -0.00053 0.00183 0.00165 0.00185 0.00162 0.00143 0.00164 0.00167 0.00148 0.00168 0.00047 0.00042 0.00044 0.00070 0.00065 0.00067 0.00052 0.00047 0.00049 -0.00020 -0.00009 -0.00001 -0.00011 -0.00001 0.00018 0.00051 -0.00014 -0.00002 0.00001 -0.00006 -0.00004 0.00000 0.00002 -0.00008 -0.00011 -0.00002 -0.00002 -0.00003 0.00022 -0.00027 0.00004 0.00024 -0.00006 -0.00004 0.00018 0.00031 -0.00011 -0.00031 0.00033 0.00018 -0.00011 -0.00017 -0.00018 -0.00006 0.00020 0.00003 0.00002 -0.00005 -0.00004 -0.00019 -0.00012 -0.00005 0.00024 0.00020 -0.00029 0.00004 0.00010 0.00013 0.00000 -0.00010 -0.00009 -0.00005 0.00195 0.00229 0.00201 0.00016 0.00001 -0.00012 0.00002 -0.00013 -0.00026 0.00030 0.00017 0.00021 0.00016 0.00003 0.00007 0.00042 0.00029 0.00033 0.00012 0.00011 0.00009 0.00024 0.00023 0.00021 0.00009 0.00008 0.00007 0.00153 0.00143 0.00163 0.00186 0.00176 0.00196 0.00158 0.00148 0.00168 0.00136 0.00133 0.00131 0.00150 0.00147 0.00145 0.00122 0.00119 0.00117 -0.00041 -0.00007 0.00012 -0.00007 -0.00015 0.00012 0.00041 -0.00008 -0.00012 0.00005 -0.00010 -0.00012 0.00003 0.00004 -0.00008 -0.00011 -0.00001 -0.00002 -0.00003 0.00032 -0.00019 -0.00018 0.00036 0.00022 -0.00002 0.00026 0.00008 -0.00030 -0.00026 0.00040 -0.00002 -0.00001 -0.00017 -0.00019 -0.00003 0.00018 0.00018 -0.00004 0.00003 0.00002 -0.00040 -0.00049 0.00002 0.00022 0.00014 -0.00021 0.00033 0.00019 0.00015 -0.00010 -0.00012 -0.00011 -0.00002 0.00266 0.00292 0.00275 0.00065 0.00074 0.00024 0.00128 0.00137 0.00088 0.00106 0.00102 0.00108 0.00087 0.00083 0.00088 0.00133 0.00129 0.00134 -0.00050 -0.00069 -0.00031 -0.00017 -0.00036 0.00002 -0.00065 -0.00084 -0.00046 0.00336 0.00308 0.00348 0.00348 0.00320 0.00360 0.00324 0.00296 0.00336 0.00183 0.00175 0.00175 0.00220 0.00212 0.00212 0.00174 0.00166 0.00166 2.77719 1.87566 2.43087 2.42829 2.87523 2.91762 2.92104 2.08635 2.92084 2.09628 2.10105 2.91588 2.09055 2.09442 2.08476 2.08256 2.09109 2.08796 2.09105 1.90799 2.18865 2.03774 2.05672 1.96216 1.93210 1.80713 1.93164 1.92940 1.89695 1.96396 1.90821 1.90864 1.90856 1.91310 1.85837 1.96297 1.90228 1.90244 1.92298 1.91468 1.85524 1.93069 1.85555 1.85925 1.92628 1.96001 1.92819 1.94008 1.93899 1.94380 1.87907 1.87913 1.87988 -1.00866 1.16165 -3.09144 1.10810 -0.98354 -3.04031 -2.02143 2.17011 0.11334 -1.07751 3.08134 1.05291 3.03511 0.91078 -1.11766 0.93242 -1.19191 3.06284 1.01873 3.06736 -1.05595 -3.07683 -1.02820 1.13167 -0.95492 1.09371 -3.02960 3.06532 0.92748 -1.09047 -1.09374 3.05161 1.03366 0.93743 -1.20041 3.06482 -1.06217 3.12889 1.03326 1.06394 -1.02818 -3.12382 3.10058 1.00846 -1.08718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000032 0.009822 0.002290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.278151e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 5 20 4 4 8 6 8 10 7 11 12 9 13 14 15 16 17 18 19 1.4698 0.9926 1.2863 1.285 1.5216 1.5439 1.5455 1.1041 1.5457 1.1093 1.1119 1.5431 1.1063 1.1083 1.1032 1.1021 1.1066 1.1049 1.1066 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 2 2 3 1 1 1 6 6 8 5 5 5 7 7 11 6 6 6 9 9 13 4 4 4 5 5 15 7 7 7 17 17 18 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 20 3 8 8 6 8 10 8 10 10 7 11 12 11 12 12 9 13 14 13 14 14 5 15 16 15 16 16 17 18 19 18 19 19 109.3019 125.4112 116.7643 117.8208 112.4107 110.7027 103.526 110.6702 110.5633 108.702 112.5039 109.3336 109.3575 109.362 109.6237 106.4784 112.4594 108.9824 109.0042 110.1772 109.702 106.3204 110.6482 106.3137 106.5142 110.36 112.3122 110.4582 111.1475 111.0875 111.3772 107.6691 107.6727 107.7104 -DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-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 20 20 20 2 2 2 3 3 3 1 1 1 8 8 8 10 10 10 1 1 1 6 6 6 10 10 10 5 5 5 11 11 11 12 12 12 6 6 6 13 13 13 14 14 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 6 8 10 5 15 16 5 15 16 7 11 12 7 11 12 7 11 12 4 15 16 4 15 16 4 15 16 9 13 14 9 13 14 9 13 14 17 18 19 17 18 19 17 18 -57.9447 66.3905 -177.2839 63.4524 -56.3949 -174.2108 -115.8931 124.2596 6.4438 -61.7977 176.4893 60.2655 173.8491 52.1361 -64.0877 53.3476 -68.3653 175.4108 58.3975 175.7864 -60.4837 -176.2797 -58.8909 64.8391 -54.6755 62.7133 -173.5567 175.4372 52.9647 -62.6789 -62.866 174.6615 59.0179 53.5248 -68.9477 175.4087 -60.9628 179.1722 59.101 60.8331 -59.0319 -179.103 177.5503 57.6853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.0584 AuxInfo=1/0/N:9,7,6,8,5,4,1,2,3/E:(8,9)/CRV:8.1,9.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s2s3;s1;s5;s6;s4s5;s7;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.781152 0.000000 2.964754 2.203146 0.000000 2.862456 1.241898 1.241926 0.000000 1.427882 3.128318 3.108205 2.431777 0.000000 2.399645 4.459448 4.481079 3.796824 1.534264 0.000000 2.885781 5.575055 5.555412 4.976870 2.545179 1.531736 0.000000 2.410028 2.328099 2.325330 1.475994 1.523768 2.510717 3.884353 0.000000 4.280361 6.887969 6.885859 6.283571 3.893270 2.521998 1.520847 5.031483 0.000000 2.046034 2.931370 3.478312 2.650702 1.096151 2.169888 2.792777 2.174614 4.206935 0.000000 3.350069 4.527219 4.980596 4.086491 2.165063 1.096806 2.164023 2.753655 2.758092 2.516374 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6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13229 0.85951 0.94515 0.90202 1.35616 1.00156 1.10836 0.52163 0.25348 0.31119 1.13266 0.85890 0.98589 0.91270 1.21950 1.09956 1.00764 0.38213 0.30592 0.29139 1.13268 0.85888 0.98798 0.91247 1.22282 0.94748 1.15155 0.37943 0.20986 0.37734 1.15958 0.83061 0.90974 0.52684 1.01475 0.96245 0.98070 0.18098 0.06348 0.20689 1.17439 0.81409 0.74507 0.53166 0.89220 0.73113 0.94934 0.02801 -0.00815 0.22378 1.17428 0.81418 0.72794 0.60524 0.86193 0.91961 0.89544 0.03810 0.24549 0.14341 1.17424 0.81428 0.72557 0.58760 0.85305 0.92954 0.89643 0.02855 0.19044 0.14510 1.17428 0.81402 0.74690 0.62430 0.78864 0.97356 0.90682 0.03360 0.28022 0.12340 1.17421 0.81434 0.72613 0.67235 0.88808 0.92133 0.91531 0.15246 0.21692 0.21161 0.51772 0.20740 0.51678 0.27071 0.51750 0.28642 0.51588 0.25474 0.51848 0.27317 0.51017 0.22859 0.51172 0.23991 0.51558 0.27434 0.51504 0.25768 0.51559 0.27380 0.49765 0.16660 -4.3167 1.5500 2.8872 5.4197 -66.6179 -56.8265 -52.7311 1.5820 3.4190 -1.2863 -7.8927 1.8987 5.9940 1.5820 3.4190 -1.2863 -6.4411 -2.1721 -2.6770 2.3848 -1.0572 3.9721 10.8840 -2.1073 6.3802 7.3634 -2009.6385 -228.8262 -141.0076 20.9001 39.4671 4.4068 -7.9107 2.3882 -6.2674 -374.2087 -339.2928 -65.6880 14.6675 2.3275 2.2483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:9,7,6,8,5,4,1,2,3/E:(8,9)/CRV:8.1,9.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s2s3;s1;s5;s6;s4s5;s7;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.503745 0.000000 3.457153 2.285044 0.000000 2.938515 1.286295 1.285036 0.000000 1.469846 2.987696 3.453704 2.522379 0.000000 2.504852 4.390328 4.767336 3.888455 1.543876 0.000000 3.052745 5.376283 5.991252 5.085057 2.568950 1.545703 0.000000 2.480983 2.394267 2.406582 1.521584 1.545528 2.541012 3.927382 0.000000 4.441489 6.788664 7.285893 6.420606 3.943951 2.567622 1.543081 5.108361 0.000000 2.034352 2.659781 3.828264 2.708074 1.104091 2.190892 2.777116 2.168405 4.248378 0.000000 3.448135 4.514392 5.110731 4.121822 2.178994 1.109278 2.180964 2.713641 2.834147 2.579038 0.000000 2.765426 4.987060 4.862839 4.226590 2.181239 1.111879 2.186286 2.811999 2.765484 3.101934 1.779460 0.000000 2.654932 5.534386 5.965030 5.199815 2.750205 2.173800 1.106254 4.220391 2.186892 3.001501 3.088291 2.568596 0.000000 3.455396 5.218444 6.244059 5.197196 2.828085 2.175597 1.108298 4.205752 2.182322 2.586601 2.497404 3.095363 1.772339 0.000000 3.434294 2.627866 3.111018 2.115527 2.189129 2.781159 4.189935 1.103250 5.226686 2.526974 2.491340 3.175804 4.727720 4.331231 0.000000 2.777909 3.267743 2.439020 2.117359 2.212837 2.858047 4.319656 1.102106 5.323763 3.102470 3.116357 2.681082 4.536025 4.831548 1.811565 0.000000 4.578511 7.204782 7.362249 6.650067 4.251266 2.844215 2.199459 5.282716 1.106562 4.793078 3.232157 2.587565 2.549341 3.109518 5.498769 5.268353 0.000000 5.097848 7.543430 8.155485 7.273470 4.759256 3.529142 2.197456 6.048432 1.104914 4.914772 3.834633 3.793799 2.536128 2.521362 6.197562 6.322390 1.785361 0.000000 5.083100 6.952662 7.578072 6.634957 4.292811 2.833116 2.202350 5.255544 1.106552 4.536911 2.650307 3.099193 3.114354 2.556655 5.141431 5.509245 1.786725 1.785824 0.000000 0.992592 4.149807 3.568339 3.321468 2.027360 2.681603 3.342642 2.716377 4.513085 2.875198 3.672696 2.521579 2.895412 3.998651 3.724876 2.603605 4.405937 5.229807 5.196278 0.000000 4.2243724 0.6321939 0.6193872 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= 110 111 111 111 111 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 2926 NPrTT= 14757 LenC2= 2766 LenP2D= 9843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.77D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -476.518946806018 -476.601036882872 -0.082090076854 -476.688830452361 -0.087793569489 -474.797151583243 1.891678869118 -476.588772239015 -1.791620655772 -476.703981777886 -0.115209538871 -476.855676691181 -0.151694913294 -476.865098629340 -0.009421938159 -476.867210802413 -0.002112173074 -476.867292452234 -0.000081649821 -476.867306996999 -0.000014544764 -476.867307866121 -0.000000869122 -476.867299110003 0.000008756118 -476.867299128816 -0.000000018813 -476.867299070617 0.000000058199 -476.867299173453 -0.000000102836 -476.867299185933 -0.000000012480 -476.867299186304 -0.000000000371 -476.867299186325 -0.000000000020 -476.867299186332 -0.000000000007 -476.867299186 20 4.754607987560e+02 -2.069613313876e+03 6.407430535261e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21043957. IVT= 57566 IEndB= 57566 NGot= 498073600 MDV= 477991079 LenX= 477991079 LenY= 477978094 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69833952e+00 6.09826164e-01 1.13590991e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007245689 -0.018180217 -0.024756987 0.021900714 0.042677769 -0.041315292 0.021965627 -0.053578032 0.013353500 -0.015565207 0.007440726 0.021453334 -0.017048203 0.007695694 0.011788172 0.000064389 0.004448124 -0.005797866 0.000017896 0.000836866 0.000902424 -0.005573805 0.011861223 0.007491794 -0.004198253 0.001399164 -0.001230840 0.002392371 -0.000589185 -0.004742915 -0.001855932 0.007711815 0.001155156 0.000932131 -0.001805234 0.009042117 0.004204960 -0.005473344 -0.001981453 0.001636857 0.001549402 -0.007485363 -0.001005304 0.004621492 -0.001543519 -0.003519725 -0.003649442 0.003574404 -0.001867702 -0.002146587 0.007052076 -0.006508930 -0.001672384 -0.002409289 -0.002364934 0.007201249 0.001419561 -0.000852638 -0.010349098 0.014030985 0.053578032 0.013486731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -476.880408168892 -476.880733696181 -0.000325527289 -476.880732007704 0.000001688477 -476.880737450482 -0.000005442777 -476.880703599073 0.000033851409 -476.880700907119 0.000002691954 -476.880703671880 -0.000002764761 -476.880703823273 -0.000000151393 -476.880703830703 -0.000000007430 -476.880703833120 -0.000000002417 -476.880703833277 -0.000000000157 -476.880703833285 -0.000000000007 -476.880703833 12 4.747429553060e+02 -2.046470516984e+03 6.297154529925e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21042293. IVT= 57566 IEndB= 57566 NGot= 498073600 MDV= 477991079 LenX= 477991079 LenY= 477978094 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= 6328 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 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 -18.806768 -18.805789 -18.779201 -14.210501 -9.981352 -9.970620 -9.919723 -9.905010 -9.893588 -1.114134 -0.961148 -0.950119 -0.767535 -0.727708 -0.663697 -0.593655 -0.560067 -0.537636 -0.483070 -0.479563 -0.468308 -0.442162 -0.429601 -0.410812 -0.401458 -0.379628 -0.367891 -0.340996 -0.322539 -0.310633 -0.300238 -0.289451 -0.273445 -0.255602 -0.245880 -0.238890 -0.128166 0.023957 0.039169 0.074447 0.076473 0.089794 0.097659 0.112006 0.122405 0.139923 0.143594 0.151470 0.157186 0.165491 0.169032 0.187542 0.207633 0.214164 0.221786 0.245112 0.255230 0.264617 0.287923 0.295848 0.312741 0.313937 0.331295 0.332158 0.356994 0.382409 0.406793 0.444352 0.457681 0.468759 0.504800 0.514249 0.539948 0.590459 0.606062 0.655242 0.678276 0.691207 0.711297 0.744404 0.778612 0.807526 0.831105 0.835014 0.871064 0.896127 0.954106 0.976260 0.995116 1.045547 1.056567 1.072665 1.085781 1.121414 1.130940 1.160769 1.184197 1.204652 1.272840 1.401874 1.575536 1.626984 1.721245 22.428819 22.547883 22.582015 22.621342 22.649161 31.251603 41.443844 41.475457 41.536440 29.117020 29.116887 29.118271 22.048224 15.960129 15.955022 15.957386 15.958673 15.957691 2.514754 2.831367 2.505310 1.738426 1.475233 1.617466 1.748857 1.717435 1.605624 1.578409 2.039981 1.632590 2.019599 1.422671 1.261679 1.488060 1.182247 1.196313 1.179101 1.422280 1.369184 1.165281 1.768919 2.471306 2.380577 2.406721 2.442786 2.800886 1.469201 2.488997 1.265884 1.527411 1.372026 1.285457 1.733787 1.030716 1.299926 1.760877 1.772796 1.279485 1.431526 1.105054 1.468944 1.448476 1.621374 1.562237 1.967136 2.607505 1.285889 1.602330 1.722316 1.979514 1.507830 1.544546 1.849363 1.718139 2.084072 2.259075 2.411299 1.937633 2.504928 2.357731 2.058118 2.198120 2.302065 2.111368 2.421138 2.526910 2.332750 2.338424 2.260022 2.617830 2.646733 2.622206 2.917124 3.033862 3.020086 3.048703 3.119960 2.612879 2.535011 2.808022 2.618189 2.607786 2.598612 2.656397 3.019156 2.665940 3.116888 2.909139 2.847218 4.817767 5.025667 5.228793 57.416526 57.411409 57.394131 57.387153 57.372525 80.072767 105.850920 105.848956 105.841144 4.747429553060D+02 PT748.900S Mon Jan 8 17:49:23 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C H H H H H H H H H H H -0.391348 -0.196269 -0.180479 0.163971 -0.081505 -0.425627 -0.344788 -0.465732 -0.692753 0.274879 0.212509 0.196079 0.229382 0.208354 0.261241 0.248373 0.210081 0.227277 0.210601 0.335754 0.00000 -9.97062 -9.91972 -9.90501 -9.89359 -1.11413 -0.96115 -0.95012 -0.76754 -0.72771 -0.66370 -0.59365 -0.56007 -0.53764 -0.48307 -0.47956 -0.46831 -0.44216 -0.42960 -0.41081 -0.40146 -0.37963 -0.36789 -0.34100 -0.32254 -0.31063 -0.30024 -0.28945 -0.27344 -0.25560 -0.24588 -0.23889 -0.12817 0.02396 0.03917 0.07445 0.07647 0.08979 0.09766 0.11201 0.12240 0.13992 0.14359 0.15147 0.15719 0.16549 0.16903 0.18754 0.20763 0.21416 0.22179 0.24511 0.25523 0.26462 0.28792 0.29585 0.31274 0.31394 0.33130 0.33216 0.35699 0.38241 0.40679 0.44435 0.45768 0.46876 0.50480 0.51425 0.53995 0.59046 0.60606 0.65524 0.67828 0.69121 0.71130 0.74440 0.77861 0.80753 0.83110 0.83501 0.87106 0.89613 0.95411 0.97626 0.99512 1.04555 1.05657 1.07267 1.08578 1.12141 1.13094 1.16077 1.18420 1.20465 1.27284 1.40187 1.57554 1.62698 1.72124 22.42882 22.54788 22.58202 22.62134 22.64916 31.25160 41.44384 41.47546 41.53644 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 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 -18.80677 -18.80579 -18.77920 -14.21050 -9.98135 -9.97062 -9.91972 -9.90501 -9.89359 -1.11413 -0.96115 -0.95012 -0.76754 -0.72771 -0.66370 -0.59365 -0.56007 -0.53764 -0.48307 -0.47956 -0.46831 -0.44216 -0.42960 -0.41081 -0.40146 -0.37963 -0.36789 -0.34100 -0.32254 -0.31063 -0.30024 -0.28945 -0.27344 -0.25560 -0.24588 -0.23889 -0.12817 0.02396 0.03917 0.07445 0.07647 0.08979 0.09766 0.11201 0.12240 0.13992 0.14359 0.15147 0.15719 0.16549 0.16903 0.18754 0.20763 0.21416 0.22179 0.24511 0.25523 0.26462 0.28792 0.29585 0.31274 0.31394 0.33130 0.33216 0.35699 0.38241 0.40679 0.44435 0.45768 0.46876 0.50480 0.51425 0.53995 0.59046 0.60606 0.65524 0.67828 0.69121 0.71130 0.74440 0.77861 0.80753 0.83110 0.83501 0.87106 0.89613 0.95411 0.97626 0.99512 1.04555 1.05657 1.07267 1.08578 1.12141 1.13094 1.16077 1.18420 1.20465 1.27284 1.40187 1.57554 1.62698 1.72124 22.42882 22.54788 22.58202 22.62134 22.64916 31.25160 41.44384 41.47546 41.53644 0.00003 -0.00002 0.58057 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00204 0.00492 -0.12468 0.03554 0.01058 -0.02073 0.01158 -0.00511 -0.00166 -0.00835 0.00997 0.00258 -0.00231 -0.02740 -0.01111 0.00504 0.01088 0.01484 0.00066 0.01233 -0.01750 -0.01563 0.03434 -0.00257 0.00086 0.00041 -0.00078 -0.00219 0.05061 -0.00473 0.01581 0.02559 0.00106 0.01253 0.00383 0.00240 0.00325 0.00384 0.00530 0.00100 -0.00092 0.00073 0.00460 0.00890 -0.00272 -0.00381 0.00188 0.00807 0.00184 -0.01448 -0.00152 -0.00699 0.01324 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13238 0.85944 0.94949 0.91236 1.34511 0.97915 1.10793 0.53491 0.26294 0.33159 1.13277 0.85882 0.99231 0.93147 1.30236 1.07274 0.90886 0.43567 0.35707 0.21276 1.13278 0.85882 0.99368 0.92774 1.14359 0.96813 1.17040 0.33973 0.29548 0.36706 1.15973 0.83056 0.90897 0.58218 0.99323 0.94837 0.95014 0.16999 0.19420 0.09429 1.17446 0.81410 0.74420 0.55009 0.88012 0.70965 0.94981 0.03155 0.00870 0.20831 1.17431 0.81422 0.72552 0.61976 0.85627 0.91241 0.89003 0.03746 0.22216 0.14793 1.17429 0.81430 0.72407 0.60707 0.84445 0.92797 0.88387 0.03292 0.19226 0.13537 1.17437 0.81404 0.74533 0.64269 0.76346 0.95544 0.91058 0.03397 0.23346 0.14348 1.17426 0.81437 0.72449 0.68740 0.87828 0.91507 0.90841 0.15450 0.21881 0.21514 0.51267 0.22732 0.51112 0.28642 0.51138 0.29199 0.51151 0.26322 0.51340 0.28300 0.50672 0.24147 0.50851 0.24199 0.51072 0.27952 0.51064 0.26388 0.51076 0.28031 0.48819 0.18091 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C H H H H H H H H H H H -0.415277 -0.204824 -0.197413 0.168330 -0.070985 -0.400074 -0.336566 -0.416836 -0.690727 0.260019 0.202467 0.196631 0.225265 0.203592 0.251817 0.249503 0.209758 0.225477 0.208932 0.330910 0.00000 -1.78479633e+00 6.25884388e-01 1.12626388e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5365 1.5908 2.8627 5.5951 -67.1844 -53.9825 -55.3495 2.3132 2.2248 -1.2655 -8.3456 4.8563 3.4893 2.3132 2.2248 -1.2655 -17.1930 -2.3201 -2.7161 8.0686 3.8989 -1.9414 3.9368 -2.1310 6.6332 7.2806 -2107.6179 -196.0704 -184.5990 41.8379 6.0245 16.2265 -9.1564 -5.7104 -3.4261 -366.5097 -375.3609 -68.4668 15.9878 -2.9404 5.3900 0 -476.8807038 8.488E-9 5.904E-5 -6.2047501,3.6105392,2.5942109,1.7198042,1.6540728,-0.9409042 C01 [X(C5H11N1O3)] -1.7847963 0.6258844 1.1262639 @ 0.000034458 0.000094140 0.000102036 -0.000014060 -0.000018977 -0.000048597 0.000009362 -0.000008454 -0.000057687 -0.000053901 -0.000008187 0.000151535 -0.000035611 -0.000198250 -0.000119727 0.000001068 -0.000030395 -0.000066114 -0.000034018 0.000059245 0.000130395 0.000174288 0.000114955 0.000092841 0.000029281 -0.000017734 -0.000052882 -0.000011018 0.000026386 0.000049114 -0.000034193 0.000022744 0.000010830 0.000003727 0.000006532 -0.000043854 -0.000007551 -0.000005684 -0.000018900 0.000016747 -0.000018364 -0.000020159 0.000011843 -0.000023260 -0.000030856 -0.000036049 0.000004231 -0.000046168 -0.000014329 0.000030627 -0.000001034 -0.000007328 -0.000004014 0.000022943 -0.000002323 -0.000006000 -0.000017772 -0.000030392 -0.000019541 -0.000035944 122.0584 AuxInfo=1/0/N:9,7,6,8,5,4,1,2,3/E:(8,9)/CRV:8.1,9.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s2s3;s1;s5;s6;s4s5;s7;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000226820 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.0584 0 1 AuxInfo=1/0/N:9,7,6,8,5,4,1,2,3/E:(8,9)/CRV:8.1,9.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s2s3;s1;s5;s6;s4s5;s7;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21207.inp" -scrdir="/scratch/" chk=000226820-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 000226820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000226 0.000077 0.014758 0.005920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.723022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 465.1314176194 112 260 112 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:9,7,6,8,5,4,1,2,3/E:(8,9)/CRV:8.1,9.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s2s3;s1;s5;s6;s4s5;s7;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.503745 0.000000 3.457153 2.285044 0.000000 2.938515 1.286295 1.285035 0.000000 1.469847 2.987695 3.453704 2.522378 0.000000 2.504852 4.390328 4.767336 3.888456 1.543876 0.000000 3.052745 5.376282 5.991252 5.085057 2.568951 1.545703 0.000000 2.480983 2.394267 2.406581 1.521584 1.545528 2.541012 3.927382 0.000000 4.441489 6.788664 7.285893 6.420606 3.943952 2.567622 1.543082 5.108362 0.000000 2.034352 2.659781 3.828264 2.708075 1.104092 2.190893 2.777116 2.168405 4.248378 0.000000 3.448136 4.514392 5.110731 4.121822 2.178994 1.109278 2.180963 2.713641 2.834147 2.579038 0.000000 2.765427 4.987060 4.862839 4.226590 2.181239 1.111879 2.186286 2.811998 2.765485 3.101934 1.779459 0.000000 2.654932 5.534385 5.965030 5.199815 2.750205 2.173799 1.106253 4.220391 2.186892 3.001501 3.088291 2.568597 0.000000 3.455396 5.218444 6.244059 5.197196 2.828086 2.175597 1.108297 4.205752 2.182322 2.586601 2.497404 3.095363 1.772339 0.000000 3.434294 2.627866 3.111019 2.115527 2.189129 2.781160 4.189935 1.103250 5.226686 2.526974 2.491340 3.175803 4.727720 4.331231 0.000000 2.777909 3.267743 2.439020 2.117359 2.212836 2.858047 4.319655 1.102105 5.323763 3.102470 3.116357 2.681081 4.536025 4.831547 1.811565 0.000000 4.578511 7.204781 7.362249 6.650067 4.251266 2.844214 2.199459 5.282716 1.106562 4.793077 3.232156 2.587565 2.549341 3.109517 5.498768 5.268352 0.000000 5.097848 7.543429 8.155484 7.273470 4.759256 3.529142 2.197456 6.048431 1.104913 4.914772 3.834632 3.793799 2.536128 2.521361 6.197562 6.322389 1.785361 0.000000 5.083100 6.952661 7.578072 6.634957 4.292810 2.833115 2.202351 5.255544 1.106553 4.536911 2.650306 3.099193 3.114354 2.556654 5.141430 5.509244 1.786725 1.785824 0.000000 0.992591 4.149806 3.568339 3.321467 2.027360 2.681602 3.342642 2.716376 4.513085 2.875198 3.672696 2.521579 2.895412 3.998651 3.724875 2.603604 4.405937 5.229807 5.196278 0.000000 C5H11NO3 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 0 122.0584 AuxInfo=1/0/N:9,7,6,8,5,4,1,2,3/E:(8,9)/CRV:8.1,9.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s2s3;s1;s5;s6;s4s5;s7;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 4.2243727 0.6321939 0.6193872 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= 2926 NPrTT= 14757 LenC2= 2766 LenP2D= 9843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.77D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -476.525994161941 -476.589068083693 -0.063073921752 -476.689424515748 -0.100356432055 -474.351252572385 2.338171943362 -476.816837725656 -2.465585153270 -476.843855286108 -0.027017560453 -476.817654980792 0.026200305316 -476.869073620789 -0.051418639997 -476.878581200665 -0.009507579876 -476.880534164707 -0.001952964042 -476.880631348950 -0.000097184243 -476.880634222666 -0.000002873716 -476.880692717110 -0.000058494444 -476.880692755160 -0.000000038050 -476.880692709185 0.000000045975 -476.880692759789 -0.000000050604 -476.880692774570 -0.000000014780 -476.880692774958 -0.000000000388 -476.880692774997 -0.000000000039 -476.880692775007 -0.000000000010 -476.880692775 20 4.747430560120e+02 -2.046470702507e+03 6.297155361001e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21042481. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21037482. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.34D-15 1.59D-09 XBig12= 1.06D+02 6.60D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.34D-15 1.59D-09 XBig12= 4.27D+01 1.97D+00. 60 vectors produced by pass 2 Test12= 4.34D-15 1.59D-09 XBig12= 1.28D-01 5.18D-02. 60 vectors produced by pass 3 Test12= 4.34D-15 1.59D-09 XBig12= 5.13D-05 8.36D-04. 32 vectors produced by pass 4 Test12= 4.34D-15 1.59D-09 XBig12= 2.96D-09 6.07D-06. 3 vectors produced by pass 5 Test12= 4.34D-15 1.59D-09 XBig12= 5.02D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 8.05D-15 Solved reduced A of dimension 275 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.650 3.728 66.269 -0.676 -6.963 66.482 119.109 18.093 139.280 -10.029 -43.451 142.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT441.200S Mon Jan 8 17:51:24 2018 -18.80677 -18.80579 -18.77919 -14.21050 -9.98135 -9.97062 -9.91972 -9.90501 -9.89359 -1.11414 -0.96115 -0.95011 -0.76753 -0.72771 -0.66370 -0.59365 -0.56006 -0.53763 -0.48307 -0.47956 -0.46831 -0.44216 -0.42960 -0.41081 -0.40146 -0.37963 -0.36789 -0.34100 -0.32254 -0.31063 -0.30024 -0.28945 -0.27345 -0.25560 -0.24588 -0.23889 -0.12817 0.02397 0.03917 0.07445 0.07648 0.08980 0.09766 0.11201 0.12241 0.13993 0.14360 0.15147 0.15719 0.16549 0.16903 0.18754 0.20764 0.21416 0.22179 0.24512 0.25523 0.26462 0.28793 0.29586 0.31274 0.31397 0.33131 0.33217 0.35701 0.38241 0.40680 0.44435 0.45769 0.46877 0.50480 0.51425 0.53993 0.59044 0.60606 0.65524 0.67829 0.69121 0.71130 0.74442 0.77862 0.80752 0.83111 0.83502 0.87107 0.89613 0.95410 0.97626 0.99512 1.04555 1.05657 1.07267 1.08578 1.12142 1.13094 1.16077 1.18420 1.20464 1.27285 1.40187 1.57551 1.62699 1.72125 22.42882 22.54789 22.58202 22.62135 22.64916 31.25160 41.44384 41.47546 41.53644 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C H H H H H H H H H H H -0.415303 -0.204812 -0.197395 0.168277 -0.070925 -0.399951 -0.336660 -0.416751 -0.690732 0.259988 0.202436 0.196594 0.225278 0.203596 0.251798 0.249482 0.209766 0.225484 0.208934 0.330896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N C C C C C -0.084408 -0.204812 -0.197395 0.168277 0.189063 -0.000920 0.092213 0.084530 -0.046548 0.00000 -1.78121734e+00 -4.27886800e-01 -1.22057425e+00 8.86495846e+01 3.72776759e+00 6.62690406e+01 -6.76014837e-01 -6.96323661e+00 6.64817359e+01 -10.0456 -0.0006 0.0004 0.0007 3.2723 11.3779 39.0243 58.1733 83.9641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.8738 58.0220 83.8217 103.3578 116.4734 199.9456 235.4587 282.4865 310.2084 348.3531 423.2889 447.4389 498.2277 606.5356 686.4959 743.5341 825.1018 845.8147 865.2014 903.8918 962.7224 1018.5923 1053.4260 1074.5755 1094.9363 1121.3072 1156.9821 1211.3852 1231.9431 1254.0427 1275.6868 1302.9792 1314.1839 1333.3803 1353.6808 1377.6308 1393.7441 1431.4377 1439.5614 1457.2822 1476.4334 1478.7111 1487.7665 2950.0103 2973.7772 2986.2491 3007.7816 3034.5326 3042.4102 3060.1483 3072.6992 3077.2711 3116.7943 3535.4161 5.6905 5.6637 2.2339 2.6255 3.3261 4.9068 1.1101 4.9551 1.1777 2.3199 2.8237 3.2103 3.1169 5.3616 5.7777 1.1381 2.4284 6.4109 1.5419 1.9835 1.5928 3.1203 2.0490 1.9700 2.1749 2.3714 1.2391 1.4666 4.0661 1.3550 1.2214 1.3288 1.2939 1.5363 1.5904 1.1440 1.2137 1.5487 2.1400 1.0858 1.0494 1.0427 1.0834 1.0616 1.0362 1.0626 1.0951 1.0580 1.0989 1.0878 1.1012 1.0989 1.1070 1.0659 0.0051 0.0112 0.0092 0.0165 0.0266 0.1156 0.0363 0.2330 0.0668 0.1659 0.2981 0.3787 0.4559 1.1621 1.6043 0.3707 0.9741 2.7022 0.6800 0.9548 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