Gaussian 09 GINC-KIMIK2098 CBGUSER 000000635 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 203.02306099999993 0 1 AuxInfo=1/0/N:11,13,10,9,12,3,5,6,7,8,4,2,1/E:(8,9)/CRV:10.1,13.4/rA:24P4OOOOOOO1CCCCCHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;s2;s3s9;s10;s2s5s11;s4s9;s9;s10;s11;s11;s12;s13;s13;s3;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21707.inp" -scrdir="/scratch/" chk=000000635.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 3 3 4 5 5 6 7 9 9 9 10 10 11 11 11 12 13 13 4 6 7 8 9 12 10 21 13 12 22 23 24 10 13 14 11 15 12 16 17 18 19 20 1.6184 1.6171 1.6172 1.5007 1.4403 1.4353 1.4223 0.9726 1.4185 1.4235 0.9719 0.9809 0.9808 1.5239 1.5175 1.0976 1.5141 1.0939 1.5228 1.0963 1.0939 1.0939 1.0942 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 4 4 4 6 6 7 9 10 1 12 1 1 2 2 2 10 10 13 3 3 3 9 9 11 10 10 10 12 12 16 2 2 2 5 5 11 4 4 4 9 9 19 1 1 1 1 1 1 2 3 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 7 8 7 8 8 12 21 13 22 23 24 10 13 14 13 14 14 9 11 15 11 15 15 12 16 17 16 17 17 5 11 18 11 18 18 9 19 20 19 20 20 103.7439 102.8608 115.0066 103.2954 115.3142 114.9801 108.6795 107.4839 118.4355 108.2605 118.9305 118.9369 106.3268 109.1995 105.3977 115.8737 109.8231 109.6606 112.0866 108.7547 108.3273 101.6113 112.3813 113.5906 102.1588 109.075 113.7769 109.4184 112.7848 109.3675 110.7036 107.0969 108.7595 111.3688 107.4232 111.4882 108.8728 109.7836 108.2157 110.2607 110.3866 109.2896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 7 8 4 7 8 4 6 8 12 12 12 9 9 9 21 21 21 1 1 1 22 22 22 2 2 2 13 13 13 14 14 14 2 2 2 10 10 10 14 14 14 3 3 3 9 9 9 15 15 15 10 10 10 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 6 6 6 7 7 7 9 9 9 12 12 12 10 10 10 13 13 13 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 23 23 23 24 24 24 10 13 14 5 11 18 9 11 15 9 19 20 2 11 18 3 11 15 3 11 15 3 11 15 4 19 20 4 19 20 4 19 20 12 16 17 12 16 17 12 16 17 2 5 18 2 5 18 2 5 18 53.1474 -54.2312 -179.9967 175.4945 -77.4528 48.8321 -173.8333 78.4472 -48.0506 -15.8445 -141.5426 100.7194 113.4969 -8.0894 -128.7009 176.6682 65.1268 -58.7698 -179.996 -59.2066 59.9998 -85.5936 33.4426 155.7903 -82.8449 33.1064 154.8728 38.6838 154.6352 -83.5984 163.5959 -80.4527 41.3136 -60.4863 179.0178 58.1646 179.5318 59.0359 -61.8174 54.5363 -65.9596 173.1872 81.8559 -162.3999 -40.0027 -36.5136 79.2306 -158.3722 -157.4377 -41.6935 80.7036 28.5681 -92.5987 147.429 -86.9261 151.9072 31.9348 151.1046 29.9379 -90.0344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4910 LenP2D= 16326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.22D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00363 0.00448 0.00779 0.00971 0.01021 0.01609 0.01660 0.03196 0.03591 0.04289 0.04935 0.05109 0.05659 0.05786 0.06067 0.06318 0.06518 0.06753 0.07470 0.08210 0.08313 0.08656 0.09521 0.11347 0.12140 0.12624 0.13151 0.13874 0.14574 0.15458 0.16004 0.16311 0.17483 0.17784 0.19267 0.20268 0.21087 0.22079 0.24337 0.27744 0.29569 0.30120 0.31276 0.31972 0.33962 0.34026 0.34154 0.34304 0.34367 0.34394 0.34455 0.34840 0.37333 0.40184 0.40867 0.42669 0.42766 0.45737 0.49440 0.51230 0.52859 0.53103 0.54995 0.70690 1.32431 RFO step: Lambda=-1.17380006D-07. 1 2 3 0.00084066 0.00000325 0.00000000 0.00000300 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.31736 3.26842 3.17462 2.98605 2.84333 2.84792 2.81371 1.86958 2.79199 2.69693 1.88999 1.87325 1.95092 2.91554 2.89862 2.08913 2.91933 2.08752 2.92021 2.08718 2.08211 2.07430 2.08504 2.08619 1.80971 1.82524 1.93994 1.74306 1.99788 2.11401 1.91472 1.91724 2.08870 1.88497 1.96986 2.03549 1.82559 1.93503 1.85944 2.01635 1.92070 1.89990 1.87322 1.91970 1.92599 1.79723 1.94998 1.99084 1.78196 1.92112 1.97685 1.92209 1.95480 1.90439 1.95295 1.78005 1.84942 1.98753 1.86123 2.02866 1.90959 1.83928 1.95615 1.91285 1.94538 1.89733 1.12261 -0.69636 -3.00580 1.84714 -2.55496 -0.26917 -0.23204 -2.10067 1.97297 -0.02973 -2.21422 2.00433 1.70994 -0.42102 -2.55132 -2.89458 1.44551 -0.76601 1.70459 -2.52326 -0.46249 -1.22618 0.78108 3.04227 -1.55517 0.47053 2.61448 0.57697 2.60268 -1.53656 2.73678 -1.52070 0.62325 -1.27352 3.00099 0.89986 2.93708 0.92841 -1.17272 0.76641 -1.24226 2.93979 1.26230 -2.97995 -0.84278 -0.72990 1.31103 -2.83498 -2.84628 -0.80535 1.33183 0.70138 -1.40567 2.70353 -1.33886 2.83727 0.66329 2.82173 0.71468 -1.45931 0.00013 -0.00004 -0.00004 0.00002 -0.00003 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00013 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00005 0.00000 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00012 0.00027 -0.00025 -0.00003 -0.00003 -0.00009 -0.00005 0.00001 -0.00016 -0.00003 0.00002 0.00001 0.00009 0.00006 -0.00007 0.00000 0.00000 0.00000 0.00009 0.00001 0.00001 0.00001 0.00001 0.00003 0.00016 0.00016 -0.00031 -0.00043 0.00041 0.00003 0.00002 -0.00004 -0.00019 -0.00001 -0.00001 0.00008 0.00000 0.00005 -0.00004 0.00000 -0.00010 0.00009 -0.00006 0.00003 -0.00001 -0.00001 -0.00003 0.00007 -0.00003 0.00004 0.00003 -0.00007 0.00005 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00007 0.00012 0.00013 -0.00005 0.00010 -0.00012 -0.00017 -0.00058 -0.00021 -0.00015 -0.00569 -0.00562 -0.00565 0.00070 0.00062 0.00043 0.00006 0.00004 -0.00007 -0.00005 -0.00007 0.00001 -0.00105 -0.00102 -0.00113 -0.00016 0.00009 -0.00006 0.00033 0.00036 0.00028 -0.00003 -0.00002 0.00003 0.00003 0.00004 0.00009 0.00006 0.00007 0.00012 -0.00024 -0.00051 -0.00030 -0.00027 -0.00055 -0.00033 -0.00020 -0.00048 -0.00026 -0.00005 -0.00013 -0.00012 0.00001 -0.00007 -0.00006 0.00002 -0.00006 -0.00005 0.00005 -0.00001 0.00003 0.00004 -0.00002 0.00002 0.00010 0.00004 0.00008 0.00032 -0.00011 -0.00010 0.00001 -0.00006 0.00000 0.00010 0.00002 0.00004 0.00006 -0.00003 0.00000 -0.00030 -0.00005 0.00020 -0.00001 -0.00003 0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00015 -0.00002 0.00010 -0.00012 -0.00018 0.00008 -0.00003 -0.00012 0.00000 0.00000 -0.00013 0.00026 0.00005 0.00006 0.00004 -0.00004 0.00013 -0.00022 -0.00001 0.00006 -0.00006 0.00004 -0.00002 -0.00001 0.00003 -0.00006 0.00003 0.00008 -0.00012 0.00003 -0.00007 -0.00002 0.00002 -0.00001 -0.00002 0.00010 0.00002 -0.00006 -0.00002 -0.00015 0.00008 0.00011 0.00069 0.00078 0.00062 -0.00100 -0.00103 -0.00113 -0.00079 -0.00091 -0.00061 0.00035 0.00032 0.00053 -0.00031 -0.00024 -0.00035 -0.00081 -0.00088 -0.00087 -0.00042 -0.00062 -0.00053 0.00019 0.00011 0.00022 -0.00039 -0.00031 -0.00031 -0.00030 -0.00022 -0.00022 -0.00052 -0.00044 -0.00044 -0.00018 -0.00004 -0.00013 -0.00027 -0.00013 -0.00022 -0.00023 -0.00009 -0.00018 0.00020 0.00029 0.00031 0.00016 0.00025 0.00027 0.00016 0.00025 0.00027 0.00004 0.00014 0.00010 0.00005 0.00016 0.00011 0.00004 0.00014 0.00009 0.00044 0.00016 -0.00034 -0.00001 -0.00009 -0.00009 0.00005 0.00003 -0.00012 0.00003 -0.00001 0.00001 -0.00020 0.00001 0.00013 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00031 0.00013 -0.00021 -0.00055 0.00023 0.00011 0.00000 -0.00016 -0.00019 -0.00001 -0.00014 0.00035 0.00005 0.00011 0.00001 -0.00004 0.00002 -0.00013 -0.00006 0.00009 -0.00006 0.00002 -0.00005 0.00006 0.00000 -0.00001 0.00006 0.00002 -0.00006 0.00000 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00014 0.00007 -0.00006 -0.00005 -0.00003 -0.00006 0.00012 0.00057 0.00048 -0.00670 -0.00665 -0.00678 -0.00010 -0.00029 -0.00018 0.00041 0.00037 0.00046 -0.00035 -0.00031 -0.00034 -0.00186 -0.00190 -0.00200 -0.00058 -0.00053 -0.00059 0.00052 0.00047 0.00049 -0.00042 -0.00033 -0.00027 -0.00027 -0.00018 -0.00012 -0.00046 -0.00038 -0.00032 -0.00042 -0.00056 -0.00043 -0.00054 -0.00068 -0.00055 -0.00043 -0.00057 -0.00044 0.00015 0.00016 0.00019 0.00017 0.00018 0.00021 0.00018 0.00020 0.00023 0.00009 0.00013 0.00012 0.00010 0.00014 0.00013 0.00013 0.00017 0.00017 3.31779 3.26858 3.17428 2.98604 2.84324 2.84782 2.81375 1.86961 2.79187 2.69696 1.88998 1.87327 1.95071 2.91555 2.89875 2.08913 2.91930 2.08752 2.92025 2.08717 2.08212 2.07430 2.08504 2.08621 1.81003 1.82537 1.93973 1.74251 1.99811 2.11412 1.91472 1.91708 2.08851 1.88496 1.96972 2.03584 1.82564 1.93513 1.85944 2.01630 1.92072 1.89976 1.87315 1.91979 1.92593 1.79726 1.94993 1.99090 1.78196 1.92110 1.97692 1.92210 1.95474 1.90439 1.95294 1.78002 1.84945 1.98751 1.86123 2.02869 1.90973 1.83935 1.95609 1.91280 1.94534 1.89727 1.12273 -0.69580 -3.00532 1.84045 -2.56161 -0.27595 -0.23214 -2.10095 1.97279 -0.02932 -2.21386 2.00479 1.70959 -0.42133 -2.55166 -2.89644 1.44361 -0.76801 1.70402 -2.52378 -0.46307 -1.22566 0.78155 3.04277 -1.55559 0.47020 2.61421 0.57670 2.60249 -1.53668 2.73631 -1.52108 0.62293 -1.27394 3.00044 0.89943 2.93654 0.92774 -1.17327 0.76598 -1.24283 2.93935 1.26245 -2.97979 -0.84259 -0.72973 1.31122 -2.83477 -2.84610 -0.80515 1.33205 0.70147 -1.40554 2.70365 -1.33876 2.83741 0.66342 2.82186 0.71485 -1.45914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000022 0.005315 0.000841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.311804e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 3 3 4 5 5 6 7 9 9 9 10 10 11 11 11 12 13 13 4 6 7 8 9 12 10 21 13 12 22 23 24 10 13 14 11 15 12 16 17 18 19 20 1.7555 1.7296 1.6799 1.5802 1.5046 1.5071 1.4889 0.9893 1.4775 1.4272 1.0001 0.9913 1.0324 1.5428 1.5339 1.1055 1.5448 1.1047 1.5453 1.1045 1.1018 1.0977 1.1034 1.104 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 4 4 4 6 6 7 9 10 1 12 1 1 2 2 2 10 10 13 3 3 3 9 9 11 10 10 10 12 12 16 2 2 2 5 5 11 4 4 4 9 9 19 1 1 1 1 1 1 2 3 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 7 8 7 8 8 12 21 13 22 23 24 10 13 14 13 14 14 9 11 15 11 15 15 12 16 17 16 17 17 5 11 18 11 18 18 9 19 20 19 20 20 103.6888 104.5784 111.1505 99.87 114.4698 121.1238 109.7054 109.85 119.6736 108.0007 112.8646 116.6251 104.5984 110.8688 106.538 115.5281 110.0481 108.856 107.3274 109.9907 110.3513 102.9739 111.7254 114.0668 102.0989 110.072 113.2654 110.1274 112.0018 109.1137 111.8956 101.9894 105.9638 113.877 106.6409 116.2336 109.4116 105.3829 112.0791 109.5981 111.4618 108.7088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 7 8 4 7 8 4 6 8 12 12 12 9 9 9 21 21 21 1 1 1 22 22 22 2 2 2 13 13 13 14 14 14 2 2 2 10 10 10 14 14 14 3 3 3 9 9 9 15 15 15 10 10 10 16 16 16 17 17 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 6 6 6 7 7 7 9 9 9 12 12 12 10 10 10 13 13 13 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 23 23 23 24 24 24 10 13 14 5 11 18 9 11 15 9 19 20 2 11 18 3 11 15 3 11 15 3 11 15 4 19 20 4 19 20 4 19 20 12 16 17 12 16 17 12 16 17 2 5 18 2 5 18 2 5 64.321 -39.8987 -172.2195 105.8334 -146.3883 -15.4223 -13.2951 -120.3594 113.0431 -1.7035 -126.8655 114.8394 97.9721 -24.1228 -146.1798 -165.8472 82.8217 -43.8893 97.666 -144.572 -26.4985 -70.2551 44.7528 174.3094 -89.1046 26.9597 149.7989 33.058 149.1223 -88.0384 156.8058 -87.1299 35.7094 -72.9673 171.9442 51.558 168.2825 53.1941 -67.1921 43.912 -71.1765 168.4373 72.3243 -170.7387 -48.2878 -41.8202 75.1167 -162.4323 -163.0799 -46.143 76.308 40.186 -80.5391 154.9006 -76.7111 162.5639 38.0036 161.6732 40.9481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.02306099999993 AuxInfo=1/0/N:11,13,10,9,12,3,5,6,7,8,4,2,1/E:(8,9)/CRV:10.1,13.4/rA:24P4OOOOOOO1CCCCCHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;s2;s3s9;s10;s2s5s11;s4s9;s9;s10;s11;s11;s12;s13;s13;s3;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.319293 0.000000 5.345403 3.043445 0.000000 1.618400 2.802749 4.215457 0.000000 6.158963 2.351796 3.043768 4.858912 0.000000 1.617125 5.191392 5.497841 2.545171 7.023010 0.000000 1.617151 4.555976 5.106619 2.529719 5.852447 2.536353 0.000000 1.500699 5.183079 6.707930 2.631478 7.113888 2.634867 2.630021 0.000000 3.918768 1.440267 2.444372 2.389053 3.292782 4.359907 4.343558 5.012473 0.000000 5.181479 2.372860 1.422296 3.786656 3.114073 5.367601 5.360410 6.412010 1.523856 0.000000 6.216926 2.379965 2.387517 4.693836 2.434116 6.646723 6.386214 7.287156 2.354453 1.514110 0.000000 5.704610 1.435301 2.952254 4.204304 1.423463 6.488791 5.778122 6.609412 2.336367 2.362793 1.522824 0.000000 2.611043 2.411394 2.862703 1.418477 4.155469 2.974046 2.963968 3.920816 1.517535 2.577470 3.732025 3.565066 0.000000 4.155389 2.029394 3.364938 2.600397 4.091042 4.498434 4.931949 5.059234 1.097554 2.158961 2.757045 2.881983 2.151347 0.000000 5.588083 3.311362 2.048873 4.270607 4.163853 5.479151 5.921901 6.838121 2.188164 1.093861 2.194242 3.337956 3.058261 2.422447 0.000000 6.619009 2.851633 3.312881 5.033696 3.321668 6.996457 7.021682 7.580951 2.733534 2.139977 1.096349 2.151999 4.225405 2.690004 2.421604 0.000000 7.111830 3.306260 2.563263 5.649290 2.556206 7.496854 7.114958 8.243741 3.335314 2.196529 1.093912 2.192236 4.583228 3.820256 2.721917 1.787196 0.000000 6.346188 2.065587 4.019024 4.818899 2.038490 7.234062 6.540525 7.068828 3.123625 3.285549 2.176260 1.093927 4.410944 3.375816 4.138996 2.356682 2.750230 0.000000 2.852367 3.363486 3.088864 2.063980 5.017641 2.575414 3.331189 4.230318 2.156433 2.836607 4.218074 4.384871 1.094197 2.528043 2.932487 4.622430 5.009369 5.254190 0.000000 2.834418 2.656889 2.609499 2.044689 3.841686 3.326473 2.544669 4.208021 2.158276 2.859538 3.954041 3.642927 1.094540 3.061210 3.514960 4.675433 4.631455 4.590380 1.785091 0.000000 6.292637 3.827831 0.972555 5.170028 3.412637 6.350150 6.020093 7.669819 3.271402 1.949348 2.577396 3.434033 3.802808 4.080255 2.275324 3.462292 2.360125 4.428916 3.912032 3.559455 0.000000 6.152973 2.731508 2.342944 4.934948 0.971891 6.848996 5.718586 7.261388 3.293183 2.801341 2.426949 1.959029 4.005952 4.220120 3.808569 3.475820 2.347659 2.814902 4.739280 3.558743 2.613826 0.000000 2.260931 6.148785 6.347503 3.468465 7.928999 0.980863 2.948850 2.918040 5.334946 6.298969 7.606672 7.448170 3.927059 5.468472 6.371000 7.966054 8.434093 8.198935 3.480710 4.173790 7.172122 7.727393 0.000000 2.260992 5.507650 5.945901 3.454170 6.686922 2.956667 0.980823 2.907634 5.320040 6.294703 7.334251 6.705710 3.920779 5.901703 6.835498 7.993316 8.027811 7.462221 4.187472 3.452932 6.826202 6.528693 3.058251 0.000000 1.5767669 0.3265543 0.3120172 -18.76046 -18.75256 -18.73423 -9.99392 -9.97838 -9.96256 -9.95636 -9.91844 -6.50972 -4.72527 -4.72523 -4.72519 -1.04863 -0.99919 -0.98062 -0.97241 -0.97179 -0.92374 -0.91086 -0.73987 -0.71801 -0.64705 -0.60475 -0.57797 -0.55110 -0.54603 -0.51293 -0.49300 -0.48271 -0.45595 -0.43704 -0.42297 -0.40534 -0.40159 -0.38579 -0.37833 -0.36399 -0.35801 -0.35299 -0.32298 -0.31224 -0.30951 -0.30133 -0.28512 -0.27989 -0.26302 -0.25564 -0.24711 -0.24339 -0.23698 -0.21137 -0.03247 0.01149 0.02585 0.04276 0.07201 0.07440 0.08196 0.09077 0.09812 0.10313 0.11548 0.11584 0.11983 0.12676 0.14233 0.14823 0.15824 0.17132 0.19510 0.20070 0.21134 0.22313 0.24130 0.24992 0.29440 0.30800 0.31731 0.34095 0.35244 0.35915 0.37132 0.37818 0.38630 0.39965 0.41088 0.41952 0.43108 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140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.53345 -18.80633 -18.80209 -18.79971 -18.79106 -18.76046 -18.75256 -18.73423 -9.99392 -9.97838 -9.96256 -9.95636 -9.91844 -6.50972 -4.72527 -4.72523 -4.72519 -1.04863 -0.99919 -0.98062 -0.97241 -0.97179 -0.92374 -0.91086 -0.73987 -0.71801 -0.64705 -0.60475 -0.57797 -0.55110 -0.54603 -0.51293 -0.49300 -0.48271 -0.45595 -0.43704 -0.42297 -0.40534 -0.40159 -0.38579 -0.37833 -0.36399 -0.35801 -0.35299 -0.32298 -0.31224 -0.30951 -0.30133 -0.28512 -0.27989 -0.26302 -0.25564 -0.24711 -0.24339 -0.23698 -0.21137 -0.03247 0.01149 0.02585 0.04276 0.07201 0.07440 0.08196 0.09077 0.09812 0.10313 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8.008171 8.278637 7.239847 4.533434 3.746246 7.174916 6.286634 0.000000 2.332914 1.580271 4.097050 2.713987 3.098751 3.360657 1.032382 3.523729 2.585077 3.770670 3.901300 2.739467 2.730172 3.124361 4.701256 4.312614 4.795391 3.060583 3.832229 2.657411 5.065198 3.377460 4.259228 0.000000 1.3929663 0.3920737 0.3698202 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5002 LenP2D= 16692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.14D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1063.45156420202 -1063.36972156934 0.081842632677 -1063.77139992118 -0.401678351843 -1063.86520408858 -0.093804167397 -1063.95634173236 -0.091137643775 -1063.95883471643 -0.002492984073 -1063.95963478081 -0.000800064380 -1063.95968469893 -0.000049918121 -1063.95968807884 -0.000003379912 -1063.95970089383 -0.000012814991 -1063.95970105786 -0.000000164028 -1063.95970105648 0.000000001379 -1063.95970109442 -0.000000037935 -1063.95970109814 -0.000000003719 -1063.95970109848 -0.000000000339 -1063.95970109847 0.000000000004 -1063.95970109848 -0.000000000008 -1063.95970110 17 1.061358824540e+03 -4.583559118366e+03 1.422120075553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 2818572288 MDV= 2735521011 LenX= 2735521011 LenY= 2735494970 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.23681522e-01 -2.98746735e+00 -5.25341270e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 15 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007260332 0.013381421 0.008033884 -0.005588815 0.018995571 -0.000855553 -0.017967634 0.003197962 -0.033729918 0.012855751 0.013805456 0.026095430 0.011340602 0.022451200 -0.004366987 -0.009729813 -0.061198901 0.009877106 0.011888731 0.002290399 -0.059761625 -0.055274086 0.054091831 0.032961205 -0.018781911 -0.005739211 0.002368506 0.002842428 -0.010989292 0.021432075 0.004302169 -0.002471890 0.018396497 0.018596688 0.012077458 -0.000278351 0.028384129 -0.018319792 -0.014294479 -0.002811193 -0.008809413 0.008105008 -0.001872282 -0.005537307 0.010324025 0.003926574 -0.000402137 0.005517118 0.005323367 -0.000802607 -0.000932315 -0.000545541 0.008850835 -0.002011886 -0.000655563 -0.009311749 0.001219886 0.005309534 -0.001902263 -0.006407062 0.009927093 -0.010129934 -0.007497879 -0.006867377 -0.013649632 -0.013036602 -0.002248975 -0.003679059 0.003313098 0.000385789 0.003801055 -0.004471181 0.061198901 0.017907361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1064.02045406526 -1064.02048253479 -0.000028469526 -1064.02048176003 0.000000774755 -1064.02048306590 -0.000001305867 -1064.02048308733 -0.000000021428 -1064.02048311546 -0.000000028132 -1064.02048311745 -0.000000001992 -1064.02048311757 -0.000000000120 -1064.02048311759 -0.000000000016 -1064.02048311759 -0.000000000003 -1064.02048312 10 1.059821749406e+03 -4.601105284901e+03 1.431778337421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 2818572288 MDV= 2735521011 LenX= 2735521011 LenY= 2735494970 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.515110 -18.819664 -18.811653 -18.792495 -18.788723 -18.783562 -18.769807 -18.739855 -10.030961 -10.011076 -9.993027 -9.975399 -9.946402 -6.483450 -4.700087 -4.699563 -4.699274 -1.006782 -0.981267 -0.976261 -0.943354 -0.930576 -0.917913 -0.873739 -0.758192 -0.725460 -0.643882 -0.594486 -0.582294 -0.558499 -0.528636 -0.510713 -0.485117 -0.472139 -0.468684 -0.441121 -0.424730 -0.419067 -0.405148 -0.389750 -0.381622 -0.372082 -0.364322 -0.346088 -0.327701 -0.321971 -0.316039 -0.295219 -0.281032 -0.279617 -0.275444 -0.265883 -0.252441 -0.247657 -0.237661 -0.230894 -0.051206 -0.016963 0.016605 0.024294 0.041051 0.044037 0.052930 0.066858 0.072283 0.080402 0.090943 0.092609 0.098587 0.108147 0.120126 0.131622 0.140582 0.151476 0.163233 0.175358 0.188832 0.198922 0.210902 0.221576 0.258969 0.283919 0.295002 0.310784 0.317942 0.323916 0.337457 0.347745 0.361289 0.376319 0.379594 0.381001 0.416534 0.431917 0.449051 0.456094 0.483277 0.501187 0.517469 0.570287 0.606504 0.619723 0.628268 0.643625 0.662265 0.686235 0.726155 0.727698 0.747973 0.753865 0.781497 0.807551 0.818290 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S 0.74226 1.22732 0.95373 1.02814 1.04324 0.22491 1.83160 1.82860 1.82831 0.16450 0.16597 0.16594 0.58116 0.53952 0.53865 0.21542 0.30163 0.24606 1.13238 0.85941 0.93710 0.92091 1.08855 1.08516 1.23806 0.36293 0.32388 0.41635 1.13233 0.85953 0.93952 0.93022 1.15880 1.19062 1.09112 0.39498 0.40865 0.36841 1.13246 0.85934 0.94075 0.94571 1.03634 1.19249 1.16339 0.32019 0.45586 0.45396 1.13234 0.85944 0.94889 0.89364 1.32200 1.09344 1.03391 0.52880 0.28604 0.29316 1.13239 0.85947 0.94071 0.95073 1.07832 1.20900 1.14318 0.34960 0.50898 0.49461 1.13233 0.85949 0.93525 0.95300 1.05825 1.18607 1.20426 0.33494 0.50033 0.53204 1.13275 0.85901 0.97164 0.99618 1.03391 1.16218 1.11181 0.40501 0.47844 0.45030 1.17448 0.81398 0.75007 0.53496 0.89595 0.72727 0.91760 -0.00305 0.01943 0.14980 1.17448 0.81408 0.74406 0.58442 0.89945 0.87124 0.76430 0.09911 0.15846 0.07823 1.17427 0.81417 0.72865 0.62795 0.90338 0.85567 0.92352 0.16575 0.06997 0.22747 1.17465 0.81411 0.76992 0.50796 0.72328 0.98450 0.74884 0.07317 0.19999 0.04109 1.17440 0.81416 0.74582 0.62809 0.72500 0.91329 0.95279 0.02083 0.17117 0.20131 0.51135 0.23231 0.51541 0.22559 0.50773 0.25400 0.50843 0.22558 0.51778 0.21655 0.51137 0.25044 0.50681 0.22550 0.48321 0.14899 0.46887 0.16551 0.46982 0.13731 0.42819 0.12357 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 24 P O O O O O O O C C C C C H H H H H H H H H H H 1.373038 -0.364736 -0.474175 -0.500480 -0.391655 -0.667003 -0.695965 -0.601231 0.019496 -0.187826 -0.490788 -0.037509 -0.346849 0.256337 0.258997 0.238272 0.265995 0.265664 0.238189 0.267691 0.367806 0.365617 0.392872 0.448241 0.00000 3.50116133e+00 -2.02551197e+00 6.33713757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8991 -5.1483 1.6107 10.4064 -80.0931 -80.7474 -91.6202 2.3286 12.1540 3.4592 4.0605 3.4061 -7.4666 2.3286 12.1540 3.4592 145.4785 7.9953 25.6332 49.7368 -58.8722 -31.8462 39.9251 -5.2589 7.4813 6.4963 -2701.9704 -529.6645 -462.7043 158.2178 233.5262 26.9485 39.0698 34.9762 56.0959 -509.4147 -584.6828 -179.5928 49.7210 11.2805 -5.9710 0 -1064.0204831 4.0E-9 4.111E-5 3.0188667,2.532373,-5.5512397,1.7312857,9.0361684,2.5718454 C01 [X(C5H11O7P1)] 3.5011613 -2.025512 0.6337138 @ -0.000044772 0.000086922 -0.000109974 -0.000021345 -0.000027590 0.000024202 -0.000019626 -0.000025635 -0.000036781 0.000070656 -0.000117098 0.000075641 -0.000005171 -0.000018495 -0.000017043 -0.000019971 0.000057055 0.000007524 0.000122837 -0.000096562 0.000068151 -0.000019364 0.000000882 0.000011375 0.000073109 0.000078732 -0.000023876 0.000007317 0.000024706 0.000029025 -0.000009082 -0.000003983 0.000001128 0.000032544 0.000010828 0.000013285 -0.000025561 -0.000008287 -0.000010417 -0.000017562 -0.000011973 -0.000003420 0.000002090 -0.000001610 -0.000003764 0.000001402 -0.000006622 -0.000004185 -0.000002831 0.000007940 -0.000013121 -0.000011650 0.000002143 -0.000008420 0.000007260 -0.000001416 0.000006444 -0.000005671 0.000003866 0.000009654 0.000012811 0.000010203 -0.000002458 -0.000011090 0.000013016 -0.000000277 0.000008150 -0.000015330 0.000028442 -0.000124481 0.000038308 -0.000041133 203.02306099999993 AuxInfo=1/0/N:11,13,10,9,12,3,5,6,7,8,4,2,1/E:(8,9)/CRV:10.1,13.4/rA:24P4OOOOOOO1CCCCCHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;s2;s3s9;s10;s2s5s11;s4s9;s9;s10;s11;s11;s12;s13;s13;s3;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000000635 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C5H11O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.02306099999993 0 1 AuxInfo=1/0/N:11,13,10,9,12,3,5,6,7,8,4,2,1/E:(8,9)/CRV:10.1,13.4/rA:24P4OOOOOOO1CCCCCHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;s2;s3s9;s10;s2s5s11;s4s9;s9;s10;s11;s11;s12;s13;s13;s3;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18795.inp" -scrdir="/scratch/" chk=000000635-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 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| 0.000257 0.000068 0.118812 0.035241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.140251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.4846981330 160 368 160 56 56 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 24 24 24 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 0 203.02306099999993 AuxInfo=1/0/N:11,13,10,9,12,3,5,6,7,8,4,2,1/E:(8,9)/CRV:10.1,13.4/rA:24P4OOOOOOO1CCCCCHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;s2;s3s9;s10;s2s5s11;s4s9;s9;s10;s11;s11;s12;s13;s13;s3;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.505044 0.000000 5.245841 3.109887 0.000000 1.755471 3.054334 4.225147 0.000000 5.167665 2.431483 2.849260 4.973897 0.000000 1.729573 4.526672 5.426116 2.740460 5.553093 0.000000 1.679937 2.591686 4.801638 2.718172 3.886539 2.609545 0.000000 1.580150 4.677336 6.703548 2.753235 6.562292 2.784310 2.839592 0.000000 3.628573 1.504626 2.442472 2.458065 3.281081 4.528234 3.374560 4.813457 0.000000 5.057982 2.411310 1.488949 3.861904 3.053432 5.698100 4.635296 6.329903 1.542836 0.000000 5.730938 2.372073 2.485203 4.844580 2.492011 6.530607 4.902209 6.941678 2.416006 1.544844 0.000000 4.890685 1.507052 2.934418 4.468569 1.427154 5.687103 3.731913 6.122078 2.462574 2.403176 1.545308 0.000000 2.798671 2.502201 2.765263 1.477459 3.986302 3.315147 3.091202 4.112663 1.533887 2.602476 3.776887 3.613401 0.000000 3.890862 2.105481 3.377432 2.571142 4.201542 5.059540 3.867007 4.769545 1.105519 2.184474 2.887039 3.133131 2.161267 0.000000 5.725511 3.345048 2.140396 4.295269 4.122657 6.391023 5.531001 6.887586 2.205077 1.104666 2.235775 3.405193 3.114203 2.415190 0.000000 6.087546 2.748891 3.437806 5.139439 3.409702 7.112334 5.333202 7.113925 2.773002 2.185776 1.104487 2.186892 4.281438 2.816143 2.506255 0.000000 6.681323 3.351720 2.700571 5.819021 2.676350 7.328080 5.774597 7.959733 3.405708 2.223769 1.101803 2.208546 4.632263 3.936469 2.732412 1.797447 0.000000 5.345579 2.094285 4.022885 5.140745 2.034425 6.287903 4.020018 6.412743 3.311996 3.389341 2.256645 1.097673 4.505825 3.763658 4.300531 2.499324 2.785478 0.000000 3.614952 3.450268 2.873349 2.065219 4.769792 3.917578 4.156048 4.786320 2.169225 2.807810 4.235451 4.409673 1.103354 2.566423 2.954765 4.705671 4.993570 5.367017 0.000000 2.864593 2.712152 2.573398 2.151236 3.553372 2.883194 2.889943 4.378713 2.193328 2.942606 3.993038 3.590834 1.103966 3.086052 3.652088 4.715324 4.698621 4.521288 1.793750 0.000000 6.216725 4.000817 0.989340 5.131827 3.434695 6.323162 5.782122 7.669122 3.303252 2.048452 2.858782 3.597643 3.660521 4.122455 2.330114 3.773423 2.724018 4.635468 3.572509 3.485187 0.000000 5.133900 2.691334 2.034801 4.751592 1.000138 5.310433 4.091934 6.626453 3.091772 2.663237 2.563246 1.979704 3.569266 4.126147 3.693543 3.623290 2.674877 2.864702 4.201596 3.026592 2.601357 0.000000 2.303565 5.445276 6.303153 3.315908 6.544221 0.991283 3.444490 2.835287 5.366754 6.567842 7.463475 6.655162 4.079878 5.797961 7.187144 8.008172 8.278636 7.239847 4.533434 3.746246 7.174917 6.286634 0.000000 2.332914 1.580270 4.097049 2.713987 3.098751 3.360657 1.032381 3.523728 2.585077 3.770670 3.901300 2.739466 2.730171 3.124360 4.701256 4.312614 4.795390 3.060583 3.832229 2.657410 5.065198 3.377460 4.259227 0.000000 C5H11O7P 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 0 203.02306099999993 AuxInfo=1/0/N:11,13,10,9,12,3,5,6,7,8,4,2,1/E:(8,9)/CRV:10.1,13.4/rA:24P4OOOOOOO1CCCCCHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;s2;s3s9;s10;s2s5s11;s4s9;s9;s10;s11;s11;s12;s13;s13;s3;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3929663 0.3920737 0.3698201 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= 5460 NPrTT= 27333 LenC2= 5002 LenP2D= 16692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.14D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1063.52604026562 -1063.29213607002 0.233904195604 -1063.68167357490 -0.389537504883 -1062.50770746598 1.173966108923 -1063.96039400097 -1.452686534996 -1064.01569424681 -0.055300245840 -1064.01961792222 -0.003923675409 -1064.02025235699 -0.000634434770 -1064.02037772147 -0.000125364473 -1064.02038595171 -0.000008230247 -1064.02045878157 -0.000072829858 -1064.02045565937 0.000003122198 -1064.02045926691 -0.000003607540 -1064.02045929374 -0.000000026826 -1064.02045933658 -0.000000042844 -1064.02045934007 -0.000000003483 -1064.02045934058 -0.000000000514 -1064.02045934060 -0.000000000025 -1064.02045934060 0.000000000009 -1064.02045934 19 1.059821813837e+03 -4.601105190231e+03 1.431778218921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 2818572288 MDV= 2735520747 LenX= 2735520747 LenY= 2735494706 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.77D-15 1.33D-09 XBig12= 1.19D+02 3.02D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.77D-15 1.33D-09 XBig12= 3.94D+01 2.15D+00. 72 vectors produced by pass 2 Test12= 7.77D-15 1.33D-09 XBig12= 9.55D-02 6.40D-02. 72 vectors produced by pass 3 Test12= 7.77D-15 1.33D-09 XBig12= 4.18D-05 6.08D-04. 53 vectors produced by pass 4 Test12= 7.77D-15 1.33D-09 XBig12= 9.11D-09 9.28D-06. 6 vectors produced by pass 5 Test12= 7.77D-15 1.33D-09 XBig12= 8.83D-13 1.39D-07. 2 vectors produced by pass 6 Test12= 7.77D-15 1.33D-09 XBig12= 2.43D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.451 1.467 87.546 -1.904 -1.175 85.564 181.622 3.095 152.543 -19.433 1.951 162.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT831.400S 2017-04-13T04:14:47.000+02:00 -76.51512 -18.81966 -18.81164 -18.79251 -18.78872 -18.78356 -18.76982 -18.73986 -10.03095 -10.01107 -9.99303 -9.97540 -9.94639 -6.48345 -4.70009 -4.69957 -4.69928 -1.00678 -0.98127 -0.97626 -0.94335 -0.93058 -0.91792 -0.87374 -0.75819 -0.72546 -0.64388 -0.59448 -0.58230 -0.55850 -0.52863 -0.51071 -0.48512 -0.47214 -0.46869 -0.44112 -0.42473 -0.41907 -0.40515 -0.38975 -0.38162 -0.37209 -0.36432 -0.34609 -0.32770 -0.32197 -0.31604 -0.29522 -0.28103 -0.27962 -0.27545 -0.26589 -0.25244 -0.24766 -0.23766 -0.23090 -0.05121 -0.01695 0.01660 0.02429 0.04105 0.04404 0.05293 0.06686 0.07228 0.08040 0.09095 0.09261 0.09859 0.10815 0.12013 0.13163 0.14058 0.15148 0.16322 0.17535 0.18883 0.19893 0.21091 0.22158 0.25898 0.28393 0.29503 0.31079 0.31795 0.32392 0.33745 0.34779 0.36132 0.37635 0.37961 0.38102 0.41654 0.43194 0.44908 0.45607 0.48330 0.50121 0.51745 0.57030 0.60650 0.61972 0.62827 0.64365 0.66226 0.68623 0.72615 0.72769 0.74797 0.75385 0.78149 0.80755 0.81830 0.83364 0.85068 0.86686 0.87228 0.89067 0.91297 0.92882 0.95251 0.95990 0.98230 0.99130 1.00760 1.01971 1.05154 1.05878 1.08695 1.12134 1.14713 1.15734 1.17270 1.20081 1.21065 1.34345 1.46540 1.50829 1.56292 1.62785 1.65639 1.75187 1.82183 4.59759 4.60425 4.70556 6.15329 22.36897 22.45346 22.52604 22.58678 22.60026 41.41131 41.43599 41.44312 41.47061 41.49747 41.52534 41.57090 166.49493 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 24 P O O O O O O O C C C C C H H H H H H H H H H H 1.372908 -0.364858 -0.474257 -0.500418 -0.391766 -0.666975 -0.695926 -0.601216 0.019419 -0.187505 -0.491026 -0.037019 -0.346888 0.256347 0.258906 0.238268 0.265992 0.265578 0.238203 0.267724 0.367808 0.365589 0.392877 0.448232 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O O O O O C C C C C 1.372908 -0.364858 -0.106449 -0.500418 -0.026177 -0.274098 -0.247693 -0.601216 0.275767 0.071401 0.013234 0.228559 0.159040 0.00000 -3.57200013e+00 -1.99972660e+00 5.97608589e-02 1.22450548e+02 1.46672784e+00 8.75462519e+01 -1.90439861e+00 -1.17538310e+00 8.55637333e+01 -11.7690 -6.0203 -0.0016 -0.0015 -0.0014 4.5878 10.3818 46.0569 74.0990 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 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|A|A|A 3.1957 45.8625 74.0522 146.0251 156.0360 175.0372 190.3029 197.1973 236.4966 278.6819 312.5484 316.4659 341.6521 355.0076 358.2109 390.9742 433.0822 446.2186 459.0408 496.7246 607.2227 667.3952 702.9548 734.8284 746.6249 767.8501 801.4953 807.3861 815.5448 848.6186 869.3604 948.9634 961.0901 980.0789 1009.9946 1019.1074 1033.1671 1074.4542 1093.4899 1103.3571 1149.9485 1178.1052 1203.1118 1228.7175 1273.8198 1275.5871 1299.8505 1313.2610 1317.0647 1332.3744 1356.8949 1366.1050 1414.1334 1443.5199 1447.5627 2835.4926 3024.6637 3028.0574 3032.4983 3047.5973 3097.5642 3105.2229 3132.5995 3411.5146 3585.7642 3594.1781 8.9874 6.3754 8.2076 4.9928 5.6894 6.5304 6.4002 2.7379 3.0917 2.8469 3.0563 1.1567 3.8770 9.6405 5.9045 5.7632 2.5888 3.3533 3.7094 4.0565 8.9016 1.1676 11.4998 3.8428 3.9626 4.6810 3.3398 3.3850 1.5971 2.9140 3.3528 2.6464 4.3134 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