Gaussian 09 GINC-KIMIK2064 CBGUSER 000198588 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 171.09046099999995 0 1 AuxInfo=1/0/N:7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(7,8)/CRV:6.1,9.4/rA:23SP4OOO1CCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s3;s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-617.inp" -scrdir="/scratch/" chk=000198588.chk nprocshared=4 mem=3GB #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 000198588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 31 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 6 3 4 5 9 10 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 2.0744 1.8845 1.657 1.6499 1.4759 1.447 1.4449 1.5095 1.5147 1.1157 1.0991 1.1064 1.098 1.1 1.0991 1.0996 1.0968 1.0988 1.0998 1.0975 1.0982 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 1 1 1 3 3 4 2 2 1 1 1 7 7 8 6 6 6 12 12 13 6 6 6 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 3 4 5 4 5 5 9 10 7 8 11 8 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 103.7094 96.311 106.8765 118.2356 103.5423 118.3574 111.5404 114.4556 116.5936 109.7334 102.5806 107.8067 113.9598 111.2592 110.9928 111.098 112.3313 113.1062 106.0145 106.7573 107.1032 110.6404 112.602 112.6742 106.7638 106.5519 107.2376 110.3193 111.8948 102.5543 111.5007 110.2817 109.9468 112.3206 110.0873 102.3283 111.7404 110.155 109.8102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 6 6 6 3 3 3 4 4 4 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 4 5 7 8 11 9 9 9 10 10 10 18 19 20 21 22 23 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 -140.1179 113.6371 -13.1192 64.0493 -174.4776 -57.2701 166.2804 -84.6286 39.3688 52.5363 -48.4882 -176.8269 73.3313 -51.4213 -169.2073 48.2306 -76.9724 166.329 168.626 -72.8085 48.586 54.256 172.8215 -65.7841 -72.1536 46.4119 167.8064 178.1232 58.7389 -62.7139 -63.3385 177.2772 55.8244 63.2102 -56.1741 -177.6269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 138 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= 4465 NPrTT= 21157 LenC2= 4194 LenP2D= 13236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.64D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00225 0.00266 0.00505 0.00614 0.00854 0.01137 0.01807 0.04349 0.05060 0.05566 0.05835 0.05890 0.05992 0.08263 0.09995 0.10264 0.10675 0.10688 0.11366 0.11784 0.13637 0.15275 0.15417 0.15775 0.15933 0.16014 0.16027 0.16052 0.16102 0.16178 0.16303 0.16385 0.16814 0.17354 0.18944 0.19614 0.19895 0.20317 0.22113 0.24870 0.26353 0.30864 0.31411 0.32182 0.32508 0.33164 0.33675 0.33722 0.33727 0.33757 0.33819 0.33837 0.33861 0.33934 0.34031 0.34053 0.34325 0.38000 0.39119 0.41562 0.43551 0.65817 RFO step: Lambda=-5.12208390D-08. 1 2 3 0.00123633 0.00000181 0.00000000 0.00000170 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 4.30819 3.67710 3.28543 3.28320 3.00335 2.80463 2.79791 2.90102 2.90740 2.08745 2.09337 2.08526 2.08713 2.09082 2.08574 2.08848 2.08689 2.08565 2.07872 2.08571 2.09013 2.07905 1.69668 1.71460 1.84872 2.09243 1.82190 2.03039 1.92584 2.05741 2.07818 1.93265 1.84074 1.83456 1.98341 1.93731 1.92709 1.90726 1.94927 1.93213 1.88868 1.88989 1.89518 1.90305 1.95497 1.93778 1.89121 1.88018 1.89461 1.93526 1.93734 1.82019 1.91331 1.92683 1.92951 1.92979 1.93456 1.82495 1.91633 1.93012 1.92664 3.14032 1.26232 -0.92834 1.26807 -2.86242 -0.82531 2.44555 -1.93758 0.18875 0.98007 -0.81976 -3.01359 1.19973 -0.93144 -3.00956 1.10651 -1.02283 -3.09890 -3.13638 -1.04726 1.06682 1.07882 -3.11524 -1.00116 -1.10565 0.98347 3.09756 3.13148 1.03839 -1.08287 -1.03163 -3.12472 1.03721 1.15829 -0.93480 -3.05606 0.00004 -0.00001 0.00004 0.00005 -0.00006 0.00005 0.00004 0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00036 0.00008 0.00009 0.00015 -0.00004 0.00019 0.00017 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00004 -0.00002 0.00002 0.00023 -0.00021 -0.00021 -0.00005 0.00000 0.00023 -0.00013 -0.00016 0.00003 -0.00010 -0.00006 0.00008 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00012 -0.00004 -0.00003 0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00007 -0.00002 -0.00008 0.00000 0.00007 0.00009 -0.00013 -0.00003 -0.00008 0.00002 0.00022 0.00000 -0.00043 -0.00040 -0.00037 0.00028 0.00033 0.00030 -0.00031 -0.00047 -0.00022 0.00132 0.00115 0.00105 0.00030 0.00036 0.00031 0.00204 0.00212 0.00218 -0.00031 -0.00019 -0.00024 -0.00025 -0.00013 -0.00018 -0.00036 -0.00024 -0.00029 -0.00010 -0.00012 -0.00010 -0.00009 -0.00011 -0.00009 0.00000 -0.00002 0.00000 -0.00004 -0.00012 0.00006 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00009 0.00002 -0.00004 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00005 0.00003 -0.00007 0.00004 0.00004 0.00007 0.00012 0.00000 -0.00010 0.00000 -0.00002 0.00015 -0.00004 -0.00003 -0.00016 -0.00006 0.00018 0.00007 0.00002 -0.00007 -0.00007 -0.00003 0.00007 0.00004 0.00006 -0.00007 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00007 0.00001 -0.00002 -0.00010 0.00001 0.00003 0.00027 0.00037 0.00034 -0.00053 -0.00061 -0.00070 0.00001 -0.00006 -0.00004 0.00000 0.00006 0.00003 0.00044 0.00048 0.00043 0.00015 0.00022 0.00018 -0.00030 -0.00020 -0.00032 -0.00016 -0.00006 -0.00019 -0.00021 -0.00011 -0.00023 -0.00006 -0.00006 -0.00006 -0.00013 -0.00013 -0.00014 0.00001 0.00001 0.00000 0.00032 -0.00003 0.00015 0.00017 -0.00007 0.00021 0.00018 0.00003 0.00011 0.00002 -0.00005 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00005 -0.00005 0.00002 0.00022 -0.00026 -0.00018 -0.00013 0.00004 0.00027 -0.00006 -0.00003 0.00003 -0.00020 -0.00005 0.00006 0.00015 -0.00001 -0.00006 -0.00018 -0.00006 0.00030 0.00002 -0.00001 -0.00004 -0.00010 -0.00004 0.00009 0.00004 0.00007 -0.00014 -0.00001 -0.00009 0.00001 0.00010 0.00013 -0.00007 -0.00002 -0.00011 -0.00007 0.00023 0.00004 -0.00016 -0.00003 -0.00003 -0.00025 -0.00028 -0.00040 -0.00030 -0.00053 -0.00025 0.00132 0.00121 0.00108 0.00075 0.00084 0.00074 0.00219 0.00234 0.00237 -0.00061 -0.00039 -0.00056 -0.00042 -0.00020 -0.00037 -0.00057 -0.00035 -0.00052 -0.00016 -0.00018 -0.00016 -0.00023 -0.00024 -0.00023 0.00001 -0.00001 0.00001 4.30851 3.67707 3.28558 3.28336 3.00328 2.80485 2.79809 2.90105 2.90751 2.08747 2.09332 2.08523 2.08718 2.09081 2.08571 2.08849 2.08689 2.08565 2.07869 2.08567 2.09018 2.07901 1.69670 1.71482 1.84846 2.09224 1.82177 2.03043 1.92611 2.05735 2.07815 1.93267 1.84054 1.83451 1.98347 1.93745 1.92708 1.90720 1.94909 1.93207 1.88898 1.88991 1.89517 1.90301 1.95487 1.93774 1.89130 1.88022 1.89468 1.93513 1.93733 1.82009 1.91332 1.92693 1.92964 1.92973 1.93455 1.82485 1.91626 1.93035 1.92668 3.14016 1.26229 -0.92837 1.26783 -2.86270 -0.82571 2.44526 -1.93811 0.18849 0.98139 -0.81854 -3.01251 1.20047 -0.93061 -3.00882 1.10871 -1.02049 -3.09653 -3.13699 -1.04765 1.06626 1.07840 -3.11544 -1.00153 -1.10622 0.98312 3.09704 3.13132 1.03821 -1.08304 -1.03186 -3.12496 1.03698 1.15830 -0.93481 -3.05606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000016 0.005379 0.001236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.711615e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 6 3 4 5 9 10 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 2.2798 1.9458 1.7386 1.7374 1.5893 1.4841 1.4806 1.5352 1.5385 1.1046 1.1078 1.1035 1.1045 1.1064 1.1037 1.1052 1.1043 1.1037 1.1 1.1037 1.106 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 1 1 1 3 3 4 2 2 1 1 1 7 7 8 6 6 6 12 12 13 6 6 6 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 3 4 5 4 5 5 9 10 7 8 11 8 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 97.2125 98.2393 105.924 119.8872 104.3869 116.3326 110.3423 117.8808 119.0711 110.7324 105.4666 105.1126 113.6409 110.9995 110.414 109.2778 111.6851 110.7028 108.2136 108.2826 108.5857 109.037 112.0116 111.0267 108.3584 107.7266 108.5532 110.8825 111.0016 104.2891 109.6244 110.3994 110.553 110.569 110.8424 104.5621 109.7975 110.5879 110.3885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 6 6 6 3 3 3 4 4 4 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 4 5 7 8 11 9 9 9 10 10 10 18 19 20 21 22 23 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 179.927 72.3256 -53.1901 72.6551 -164.0044 -47.2866 140.1198 -111.015 10.8144 56.1541 -46.9686 -172.6661 68.7393 -53.3678 -172.435 63.3986 -58.6037 -177.5538 -179.7016 -60.0037 61.1244 61.8117 -178.4904 -57.3623 -63.3489 56.349 177.4771 179.4203 59.4952 -62.0441 -59.1081 -179.0332 59.4276 66.365 -53.5601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.09046099999995 AuxInfo=1/0/N:7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(7,8)/CRV:6.1,9.4/rA:23SP4OOO1CCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s3;s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.074405 0.000000 2.793621 1.656952 0.000000 3.002082 1.649894 2.597681 0.000000 3.062421 1.475920 2.692013 2.586238 0.000000 1.884455 3.115643 4.242460 4.142734 3.281672 0.000000 2.784039 3.449918 4.352328 4.837698 3.147645 1.509546 0.000000 2.662484 4.415890 5.345064 5.286981 4.777362 1.514671 2.535745 0.000000 4.175322 2.612387 1.447024 3.300656 3.085569 5.419099 5.277435 6.641870 0.000000 3.300558 2.635229 2.951815 1.444939 3.892829 4.819042 5.708399 5.668822 3.791666 0.000000 2.466175 3.202897 4.630902 3.906845 3.161890 1.115744 2.178304 2.179447 5.711874 4.733603 0.000000 3.771369 4.484507 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1.107765 2.833199 6.946569 6.089742 2.542537 0.000000 3.069750 3.053598 4.570520 4.035803 2.483607 2.196869 1.103473 3.532708 5.264551 5.217675 2.532335 1.791350 0.000000 3.065711 4.131896 5.363800 5.245062 3.978266 2.185255 1.104464 2.819182 6.183880 6.135922 3.106266 1.792934 1.792868 0.000000 3.792355 5.319270 6.676404 5.533717 5.750205 2.168341 2.808313 1.106414 7.914612 5.918259 2.552920 2.616859 3.825333 3.146201 0.000000 2.953348 4.767592 5.815729 4.850921 5.670731 2.204127 3.534985 1.103726 7.205455 4.834273 2.514810 3.835510 4.381145 3.840871 1.792096 0.000000 2.964684 4.993561 6.014100 5.632379 5.597810 2.192868 2.841138 1.105176 7.235501 5.925917 3.106144 3.211893 3.847055 2.639302 1.786108 1.793287 0.000000 5.034254 3.084924 2.142590 3.701673 3.262780 6.244977 6.428743 7.598420 1.104333 4.330629 6.101212 7.325143 5.636449 6.796530 8.398939 7.743585 7.920321 0.000000 4.437790 2.963855 2.143576 4.306293 2.887766 5.710232 5.628098 7.024074 1.103679 5.099564 5.875817 6.607345 4.859537 5.735629 7.853134 7.349220 7.125096 1.804537 0.000000 4.907213 3.652917 2.053924 4.593066 4.214371 6.521372 6.807713 7.674976 1.100011 4.875281 6.622499 7.836604 6.194672 6.932378 8.619073 7.756206 7.784803 1.810090 1.811237 0.000000 4.019304 3.053906 2.782117 2.135082 4.412299 5.117331 6.150799 6.018502 3.846389 1.103708 4.646942 6.921406 5.867946 6.759481 6.822715 5.640372 6.617444 3.808583 4.757434 4.180947 0.000000 3.032696 3.021281 3.440651 2.140282 4.473367 3.809698 5.110180 4.437911 4.831322 1.106050 3.330456 5.787279 5.125858 5.740775 5.212829 3.925416 5.119758 5.033630 5.502976 5.281290 1.807886 0.000000 4.515149 3.665796 4.156061 2.054672 4.783697 4.932612 6.042473 5.744416 5.241853 1.100188 4.138050 6.562864 5.846981 6.863423 6.312469 5.307528 6.582532 5.049926 6.005900 5.789351 1.811789 1.811527 0.000000 1.4002959 0.6035357 0.5435179 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= 138 138 138 138 138 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 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= 4465 NPrTT= 21157 LenC2= 4164 LenP2D= 12990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.99D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1162.12491767391 -1161.84832455601 0.276593117907 -1162.33677300331 -0.488448447305 -1162.47977722485 -0.143004221536 -1162.55661051138 -0.076833286535 -1162.56434697846 -0.007736467073 -1162.56530205188 -0.000955073424 -1162.56536338326 -0.000061331383 -1162.56537049440 -0.000007111134 -1162.56539066403 -0.000020169634 -1162.56538827740 0.000002386627 -1162.56539124793 -0.000002970524 -1162.56539122501 0.000000022913 -1162.56539127018 -0.000000045167 -1162.56539127219 -0.000000002008 -1162.56539127229 -0.000000000102 -1162.56539127227 0.000000000025 -1162.56539127 17 1.159631900677e+03 -4.411016107641e+03 1.257522657577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.56609443e-03 3.46845625e-01 7.02764667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 15 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031018698 0.026575434 0.038585513 0.000431425 0.041165250 0.046843353 0.008755066 -0.010051802 0.024050341 0.019966247 0.016693609 -0.017825874 -0.018021835 -0.075908363 -0.098713751 0.001361774 0.004437989 -0.012366967 0.000044953 -0.019569685 -0.010405279 -0.014006841 0.008101476 0.003204235 0.013949867 -0.013208141 0.016044002 0.014771556 0.020589502 -0.004745625 -0.000889705 -0.003412076 0.006790439 -0.006298729 0.001872270 -0.002574184 0.000606440 0.003260952 0.001782319 -0.000387669 0.001524146 0.005982588 -0.002537526 -0.001852735 -0.003969600 0.001997465 0.003574003 -0.000167188 0.001881215 -0.003426517 0.002962528 0.005751125 -0.000244713 -0.003761461 -0.000420241 -0.001301463 -0.003444553 0.005372400 -0.003625099 -0.002193889 -0.000035420 -0.001336605 0.004259203 -0.002551209 0.002012477 0.004205266 0.001278343 0.004130089 0.005458583 0.098713751 0.019887180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1162.60510487053 -1162.60512589006 -0.000021019521 -1162.60512536366 0.000000526397 -1162.60512596811 -0.000000604454 -1162.60512596806 0.000000000054 -1162.60512598031 -0.000000012253 -1162.60512598062 -0.000000000305 -1162.60512598065 -0.000000000035 -1162.60512598066 -0.000000000009 -1162.60512598 9 1.158368484887e+03 -4.336102723677e+03 1.221023604759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -88.098424 -76.500570 -18.799081 -18.798362 -18.755146 -9.954815 -9.952992 -9.951635 -9.902437 -9.887873 -7.698683 -6.471122 -5.722159 -5.717592 -5.707793 -4.687837 -4.687123 -4.686579 -0.968851 -0.932730 -0.885272 -0.747709 -0.671428 -0.639155 -0.633635 -0.627397 -0.536959 -0.512691 -0.461941 -0.438239 -0.416213 -0.409739 -0.404283 -0.399973 -0.393497 -0.385731 -0.372190 -0.348687 -0.342002 -0.318241 -0.315007 -0.312002 -0.301424 -0.286131 -0.255584 -0.254373 -0.248070 -0.243703 -0.218573 -0.095921 -0.027796 -0.001003 0.011591 0.036347 0.074042 0.082493 0.093419 0.109780 0.114053 0.119199 0.130305 0.146232 0.157304 0.163681 0.171225 0.171559 0.175977 0.181357 0.182527 0.194528 0.215731 0.222065 0.237942 0.242930 0.256283 0.264170 0.276135 0.286217 0.297553 0.314119 0.325389 0.333991 0.346223 0.359345 0.410055 0.443242 0.447467 0.461237 0.504621 0.540986 0.572129 0.599323 0.607779 0.643079 0.680509 0.691017 0.713916 0.744848 0.778072 0.811157 0.818550 0.825594 0.866444 0.885934 0.900625 0.930455 0.953280 0.965385 1.001975 1.033919 1.042722 1.056840 1.068558 1.078154 1.093441 1.105638 1.108183 1.117251 1.187335 1.240862 1.248617 1.468066 1.513624 1.649241 4.608699 4.704262 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74114 1.22720 0.97945 1.00742 1.08338 0.90490 1.78948 1.80956 1.79363 0.21279 0.20973 0.21261 0.57432 0.83423 0.62199 0.45688 0.94737 0.61260 0.74235 1.22716 0.95581 1.02577 1.03346 0.43661 1.82895 1.82942 1.82889 0.16555 0.16554 0.16530 0.54599 0.54881 0.54841 0.38712 0.26226 0.22896 1.13247 0.85936 0.94110 0.95144 1.09238 1.14914 1.14540 0.36238 0.41044 0.47181 1.13249 0.85933 0.94442 0.94788 1.27222 0.98605 1.12362 0.50102 0.27576 0.43269 1.13275 0.85903 0.96813 1.01607 1.17929 1.06967 1.05357 0.49568 0.42277 0.40628 1.17450 0.81413 0.72168 0.70910 0.81663 0.90604 0.82410 0.10794 0.14998 0.12334 1.17425 0.81434 0.72498 0.67740 0.93139 0.87105 0.90815 0.21728 0.13140 0.17505 1.17425 0.81434 0.72495 0.68947 0.87469 0.91540 0.91638 0.14222 0.19364 0.20292 1.17439 0.81442 0.75126 0.66935 0.83337 0.80627 0.97878 0.13421 0.11609 0.20513 1.17438 0.81439 0.75032 0.67181 0.96047 0.78569 0.87778 0.18874 0.10636 0.15029 0.51177 0.20737 0.50790 0.28329 0.50483 0.21262 0.50769 0.27134 0.50710 0.26887 0.50909 0.25681 0.50772 0.26447 0.51221 0.25242 0.51000 0.24207 0.51128 0.24738 0.51085 0.24509 0.50904 0.25658 0.51123 0.24681 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 S P O O O C C C C C H H H H H H H H H H H H H -0.018690 1.073636 -0.515930 -0.475474 -0.603239 -0.347426 -0.625274 -0.648267 -0.483269 -0.480219 0.280863 0.208807 0.282553 0.220971 0.224030 0.234091 0.227813 0.235374 0.247927 0.241337 0.244056 0.234379 0.241952 0.00000 -5.72362813e-02 7.85672869e-01 5.93386633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1455 1.9970 1.5082 2.5068 -61.9820 -72.6097 -84.1000 -3.0184 5.2559 -3.0288 10.9153 0.2875 -11.2028 -3.0184 5.2559 -3.0288 18.5014 82.0556 -92.4278 21.8284 10.9158 -20.0877 -0.8897 28.0588 -15.7399 -7.4556 -1785.9227 -739.1869 -506.1107 51.5426 -7.9552 104.1351 -11.7729 -30.4750 9.7649 -392.8311 -390.4284 -214.2280 -18.8402 10.5170 31.0284 0 -1162.605126 4.36E-9 3.073E-5 8.1152327,0.2137849,-8.3290176,-2.2441229,3.9076016,-2.2518034 C01 [X(C5H13O3P1S1)] -0.0572363 0.7856729 0.5933866 @ -0.000051921 0.000028587 0.000011034 -0.000005786 -0.000102416 -0.000093812 -0.000000782 0.000053730 0.000044001 -0.000005453 0.000024097 -0.000021860 -0.000003336 0.000022943 0.000059029 0.000032171 -0.000035282 -0.000035706 -0.000017004 -0.000036026 -0.000064727 -0.000040373 0.000042241 0.000031928 0.000050775 -0.000048352 0.000019537 0.000041638 0.000062875 -0.000014165 0.000009458 0.000007678 -0.000000849 0.000001121 -0.000003729 0.000032996 0.000013632 -0.000000078 0.000036157 0.000002482 -0.000013355 0.000026523 0.000004481 -0.000014290 -0.000014876 0.000008052 -0.000009162 -0.000018777 0.000001745 -0.000004560 -0.000003907 -0.000000686 0.000009695 0.000004876 0.000000769 0.000009544 0.000011938 -0.000008300 0.000027531 0.000010089 -0.000012269 0.000003799 0.000000370 -0.000004766 -0.000003442 0.000002345 -0.000015648 -0.000022029 -0.000022143 171.09046099999995 AuxInfo=1/0/N:7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(7,8)/CRV:6.1,9.4/rA:23SP4OOO1CCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s3;s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000198588 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H13O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.09046099999995 0 1 AuxInfo=1/0/N:7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(7,8)/CRV:6.1,9.4/rA:23SP4OOO1CCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s3;s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1790.inp" -scrdir="/scratch/" chk=000198588-Freq.chk nprocshared=4 mem=3GB #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 000198588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 31 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000381 0.000081 0.098105 0.035155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.288204e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.1055636872 142 316 142 49 49 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 0 171.09046099999995 AuxInfo=1/0/N:7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(7,8)/CRV:6.1,9.4/rA:23SP4OOO1CCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s3;s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279797 0.000000 3.058783 1.738576 0.000000 3.223266 1.737392 2.746312 0.000000 3.366642 1.589303 2.828405 2.732067 0.000000 1.945838 3.177683 4.584891 3.682952 3.665220 0.000000 2.873659 3.597806 5.073111 4.453377 3.422434 1.535154 0.000000 2.783897 4.554577 5.760310 4.906691 5.189093 1.538530 2.572551 0.000000 4.355278 2.763805 1.484148 3.786935 3.150169 5.767841 5.961809 7.040939 0.000000 3.580666 2.776774 3.143478 1.480589 4.095886 4.320257 5.421983 5.206504 4.349693 0.000000 2.475333 3.054709 4.605165 3.044892 3.563022 1.104629 2.189132 2.184689 5.804073 3.711564 0.000000 3.862328 4.500245 6.074083 5.106013 4.182778 2.169502 1.107765 2.833199 6.946569 6.089743 2.542537 0.000000 3.069750 3.053599 4.570520 4.035804 2.483607 2.196869 1.103473 3.532708 5.264551 5.217676 2.532334 1.791350 0.000000 3.065712 4.131897 5.363800 5.245063 3.978266 2.185256 1.104464 2.819183 6.183880 6.135923 3.106266 1.792934 1.792868 0.000000 3.792354 5.319270 6.676403 5.533716 5.750204 2.168341 2.808312 1.106414 7.914611 5.918260 2.552920 2.616859 3.825332 3.146201 0.000000 2.953348 4.767592 5.815729 4.850920 5.670730 2.204127 3.534985 1.103726 7.205455 4.834273 2.514811 3.835510 4.381145 3.840871 1.792096 0.000000 2.964684 4.993561 6.014099 5.632378 5.597809 2.192868 2.841138 1.105176 7.235500 5.925917 3.106144 3.211893 3.847055 2.639302 1.786108 1.793287 0.000000 5.034254 3.084924 2.142590 3.701673 3.262781 6.244977 6.428744 7.598421 1.104333 4.330629 6.101212 7.325144 5.636449 6.796530 8.398939 7.743585 7.920321 0.000000 4.437790 2.963856 2.143576 4.306293 2.887767 5.710233 5.628098 7.024074 1.103679 5.099564 5.875817 6.607345 4.859538 5.735630 7.853134 7.349220 7.125096 1.804538 0.000000 4.907212 3.652917 2.053924 4.593065 4.214371 6.521372 6.807713 7.674976 1.100011 4.875281 6.622498 7.836604 6.194672 6.932378 8.619073 7.756206 7.784802 1.810090 1.811237 0.000000 4.019304 3.053905 2.782118 2.135082 4.412299 5.117332 6.150799 6.018502 3.846390 1.103708 4.646943 6.921407 5.867947 6.759482 6.822715 5.640373 6.617444 3.808582 4.757434 4.180947 0.000000 3.032696 3.021281 3.440651 2.140281 4.473366 3.809698 5.110180 4.437911 4.831322 1.106050 3.330457 5.787280 5.125858 5.740775 5.212829 3.925416 5.119758 5.033630 5.502977 5.281290 1.807886 0.000000 4.515149 3.665795 4.156061 2.054672 4.783696 4.932612 6.042474 5.744417 5.241853 1.100188 4.138050 6.562865 5.846982 6.863423 6.312469 5.307528 6.582531 5.049926 6.005900 5.789350 1.811789 1.811527 0.000000 C5H13O3PS 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 0 171.09046099999995 AuxInfo=1/0/N:7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(7,8)/CRV:6.1,9.4/rA:23SP4OOO1CCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s6;s3;s4;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4002961 0.6035358 0.5435179 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= 4465 NPrTT= 21157 LenC2= 4164 LenP2D= 12990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.99D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1162.14768868392 -1161.55191840544 0.595770278480 -1162.22547851150 -0.673560106061 -1162.42260015642 -0.197121644922 -1162.58392911048 -0.161328954063 -1162.59927569153 -0.015346581044 -1162.60428962023 -0.005013928706 -1162.60488580937 -0.000596189138 -1162.60498300002 -0.000097190653 -1162.60498516098 -0.000002160957 -1162.60503333852 -0.000048177537 -1162.60503169747 0.000001641044 -1162.60503379167 -0.000002094195 -1162.60503378939 0.000000002275 -1162.60503381029 -0.000000020900 -1162.60503381077 -0.000000000473 -1162.60503381089 -0.000000000128 -1162.60503381088 0.000000000012 -1162.60503381 18 1.158368927405e+03 -4.336103846014e+03 1.221024321111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 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= 6.33D-15 1.39D-09 XBig12= 2.09D+02 6.91D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.33D-15 1.39D-09 XBig12= 6.61D+01 1.91D+00. 69 vectors produced by pass 2 Test12= 6.33D-15 1.39D-09 XBig12= 2.59D-01 8.32D-02. 69 vectors produced by pass 3 Test12= 6.33D-15 1.39D-09 XBig12= 7.08D-05 9.03D-04. 35 vectors produced by pass 4 Test12= 6.33D-15 1.39D-09 XBig12= 5.96D-09 7.93D-06. 5 vectors produced by pass 5 Test12= 6.33D-15 1.39D-09 XBig12= 6.96D-13 1.47D-07. 1 vectors produced by pass 6 Test12= 6.33D-15 1.39D-09 XBig12= 1.55D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.740 1.800 99.549 -0.462 -2.868 92.829 225.639 7.451 174.631 -17.407 -23.120 211.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT632.900S Fri Nov 3 11:33:35 2017 -88.09840 -76.50055 -18.79908 -18.79835 -18.75513 -9.95482 -9.95298 -9.95163 -9.90244 -9.88787 -7.69866 -6.47111 -5.72214 -5.71757 -5.70777 -4.68782 -4.68711 -4.68656 -0.96885 -0.93273 -0.88526 -0.74770 -0.67143 -0.63915 -0.63363 -0.62740 -0.53696 -0.51269 -0.46194 -0.43824 -0.41620 -0.40974 -0.40428 -0.39997 -0.39350 -0.38572 -0.37219 -0.34869 -0.34200 -0.31824 -0.31501 -0.31200 -0.30142 -0.28612 -0.25557 -0.25436 -0.24806 -0.24369 -0.21856 -0.09591 -0.02778 -0.00099 0.01161 0.03638 0.07406 0.08251 0.09343 0.10978 0.11406 0.11920 0.13031 0.14623 0.15731 0.16373 0.17123 0.17157 0.17599 0.18137 0.18256 0.19453 0.21573 0.22208 0.23798 0.24293 0.25634 0.26418 0.27616 0.28623 0.29757 0.31412 0.32540 0.33401 0.34623 0.35934 0.41006 0.44327 0.44750 0.46132 0.50471 0.54104 0.57216 0.59936 0.60779 0.64308 0.68055 0.69107 0.71392 0.74489 0.77813 0.81115 0.81858 0.82560 0.86645 0.88593 0.90061 0.93046 0.95331 0.96539 1.00196 1.03394 1.04273 1.05685 1.06856 1.07817 1.09345 1.10565 1.10820 1.11725 1.18732 1.24087 1.24862 1.46807 1.51365 1.64926 4.60873 4.70427 4.73711 5.13586 5.15025 5.22656 6.20515 7.36482 22.47456 22.48252 22.49467 22.61883 22.63156 41.42902 41.44753 41.51022 166.56054 191.59518 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 S P O O O C C C C C H H H H H H H H H H H H H -0.018710 1.073878 -0.516013 -0.475541 -0.603345 -0.347494 -0.625235 -0.648207 -0.483213 -0.480052 0.280865 0.208824 0.282509 0.220965 0.224007 0.234089 0.227806 0.235374 0.247899 0.241323 0.244026 0.234310 0.241935 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S P O O O C C C C C -0.018710 1.073878 -0.516013 -0.475541 -0.603345 -0.066629 0.087063 0.037695 0.241383 0.240219 0.00000 1.68016872e-01 8.34703740e-01 -4.97571599e-01 1.42740350e+02 1.79987971e+00 9.95491932e+01 -4.62245232e-01 -2.86795031e+00 9.28293913e+01 -13.3045 0.0020 0.0027 0.0028 1.5556 7.9770 14.8351 26.6291 52.5453 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8744 26.0620 52.4657 73.9625 78.8778 90.7276 108.0131 154.9034 160.1021 191.6345 209.2655 227.3691 240.9931 258.2424 316.5305 333.5327 355.0147 369.0745 410.2610 470.9040 551.1614 603.1212 660.3356 881.3014 933.2902 950.7806 960.7783 962.2638 1034.2959 1060.6840 1110.5793 1111.9983 1122.6266 1129.6680 1134.7533 1166.1691 1252.8393 1316.9127 1384.0549 1402.5049 1420.0126 1430.9261 1450.1350 1455.3306 1458.9638 1464.9872 1468.9862 1474.2946 1475.4158 1488.5894 2975.0755 2981.1456 2981.6381 2991.9332 3035.7635 3069.8453 3077.2413 3084.2191 3093.0589 3094.3464 3099.1067 3128.0396 3133.0004 3.2792 2.2473 2.7624 1.4986 1.2860 4.0211 1.8496 5.9557 4.2571 6.7108 1.1201 4.3577 1.9926 1.5392 6.0081 2.9720 5.5224 5.3073 2.7804 10.3349 3.7177 10.6706 11.0752 2.7466 1.1465 1.4190 11.5277 9.9835 12.8129 1.3841 1.2339 1.2455 1.2909 1.3207 2.3247 1.8441 1.2143 1.4089 1.2056 1.1951 1.1200 1.1181 1.0506 1.0521 1.0464 1.0453 1.0529 1.0520 1.0487 1.0456 1.0372 1.0313 1.0350 1.0294 1.0873 1.0975 1.0979 1.1032 1.1007 1.1055 1.1010 1.1037 1.1040 0.0003 0.0009 0.0045 0.0048 0.0047 0.0195 0.0127 0.0842 0.0643 0.1452 0.0289 0.1327 0.0682 0.0605 0.3547 0.1948 0.4101 0.4259 0.2757 1.3503 0.6654 2.2869 2.8453 1.2569 0.5884 0.7558 6.2696 5.4466 8.0758 0.9174 0.8967 0.9074 0.9586 0.9930 1.7637 1.4776 1.1229 1.4396 1.3607 1.3851 1.3306 1.3488 1.3016 1.3129 1.3123 1.3218 1.3386 1.3472 1.3450 1.3651 5.4087 5.4000 5.4215 5.4290 5.9040 6.0939 6.1253 6.1828 6.2045 6.2364 6.2301 6.3625 6.3849 4.1612 1.6740 0.0431 2.7953 1.8054 1.5372 3.0543 5.0346 10.1028 1.1787 0.1254 11.7477 4.3452 1.5914 23.6122 4.0181 2.1594 10.7529 2.6931 86.3083 13.5778 154.3201 113.8494 2.8129 3.0248 2.8801 195.0872 172.2339 88.6179 36.3870 0.4867 0.2074 0.6334 0.2715 2.9923 31.8673 29.8360 1.6790 25.6813 21.4931 6.0145 1.6052 8.8771 12.7446 13.2525 3.9006 17.0110 17.4552 0.8654 20.1119 28.1396 38.9935 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