Gaussian 09 GINC-KIMIK2020 CBGUSER 000168079 EM64L-G09RevD.01 8-Sep-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 166.04586419999993 0 1 AuxInfo=1/0/N:10,7,8,9,11,6,5,2,4,3,1/E:(2,3,4)/CRV:9.1,11.4/rA:27P4FOO1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s5;s5;s5;s6;s1;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17735.inp" -scrdir="/scratch/" chk=000168079.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168079 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 31 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R25 R26 1 1 1 1 3 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 11 6 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.5722 1.6131 1.5025 1.7817 1.4296 1.5584 1.5401 1.5438 1.5404 1.527 1.0957 1.0956 1.0965 1.094 1.0952 1.0965 1.0956 1.0959 1.0955 1.0956 1.0924 1.0945 1.095 1.0934 1.0938 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 6 6 6 7 7 8 3 3 3 5 5 10 5 5 5 13 13 14 5 5 5 16 16 17 5 5 5 19 19 20 6 6 6 22 22 23 1 1 1 25 25 26 1 1 1 1 1 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 11 4 11 11 6 7 8 9 8 9 9 5 10 12 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 103.4178 109.8126 112.3462 112.6377 104.9681 113.1877 119.2593 110.5019 109.1084 112.2757 108.2037 108.6922 107.9445 110.2783 107.9833 108.0036 115.773 106.4119 108.127 110.9651 110.8917 112.6172 107.4367 108.0862 106.5998 111.9392 110.8643 111.4876 107.0373 107.9204 107.3631 111.4391 111.4879 110.7352 107.4965 107.7625 107.7407 112.5156 110.6676 111.9273 104.9129 108.2757 108.215 110.7242 109.7536 111.7581 108.2485 108.8047 107.432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 4 11 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 3 5 5 5 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 25 26 27 25 26 27 25 26 27 5 10 12 3 10 12 3 10 12 3 10 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 -57.9261 -176.4177 60.003 167.5391 -73.0147 46.0665 55.8479 175.2941 -65.6246 -67.3788 52.0674 171.1486 -172.6123 59.9947 -56.7128 175.7993 -61.2513 58.9065 -65.351 57.5983 177.7562 54.2708 177.2202 -62.622 -55.1749 -174.4977 66.143 -174.5728 66.1044 -53.2549 68.4492 -50.8736 -170.2329 -61.9235 178.6334 59.0778 58.3495 -61.0936 179.3508 175.8088 56.3657 -63.1899 178.9524 -60.9345 59.0114 56.3944 176.5076 -63.5466 -60.7492 59.364 179.3098 163.108 -79.8838 40.9125 38.958 155.9662 -83.2375 -80.2647 36.7436 157.5399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25478 LenC2= 4996 LenP2D= 16741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00165 0.00204 0.00265 0.00280 0.00324 0.00584 0.00644 0.04118 0.04905 0.05003 0.05115 0.05220 0.05303 0.05348 0.05391 0.05497 0.05544 0.05569 0.05597 0.05697 0.06183 0.06342 0.06996 0.08358 0.08775 0.11148 0.13660 0.14351 0.15094 0.15332 0.15499 0.15643 0.15842 0.15979 0.15999 0.16038 0.16077 0.16105 0.16179 0.16388 0.16462 0.16652 0.16835 0.17704 0.20572 0.22005 0.24647 0.25841 0.27532 0.28350 0.28716 0.30703 0.31486 0.33420 0.33818 0.34060 0.34093 0.34150 0.34192 0.34230 0.34259 0.34325 0.34366 0.34429 0.34506 0.34669 0.34709 0.35173 0.35861 0.37536 0.40516 0.48086 0.66793 0.88348 RFO step: Lambda=-4.44822936D-07. 1 2 0.00122997 0.00000100 0.00000093 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A43 A44 A45 A46 A47 A48 A49 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 3.31623 3.23481 2.99501 3.48519 2.86678 2.94661 2.93790 2.92915 2.93352 2.89652 2.09773 2.09201 2.08872 2.08759 2.08920 2.08932 2.08615 2.08926 2.08383 2.09173 2.08612 2.08608 2.08434 2.07877 2.07937 2.07806 1.78862 1.94715 1.74687 2.04352 1.78596 2.10470 2.09889 1.89062 1.94158 1.89987 1.91930 1.89874 1.91305 1.87338 1.85062 1.88020 2.04458 1.89621 1.91202 1.94619 1.91253 1.95523 1.87811 1.89061 1.87834 1.95262 1.91844 1.93189 1.87762 1.89094 1.89042 1.92056 1.94693 1.94245 1.88938 1.88107 1.88125 1.93316 1.91987 1.93956 1.87993 1.89624 1.89358 1.90620 1.89974 1.90033 1.91890 1.92022 1.91817 1.67529 -0.46118 -2.80295 3.10424 -1.08375 1.00709 1.26673 -2.92126 -0.83043 -1.03910 1.05610 -3.13625 -2.22486 1.86015 -0.18572 3.13984 -1.06595 1.11124 -1.03188 1.04552 -3.06048 1.07789 -3.12790 -0.95072 -0.94815 -3.02561 1.17413 -3.07336 1.13237 -0.95108 1.11452 -0.96294 -3.04639 -1.12052 3.07785 0.99028 0.97404 -1.11077 3.08484 3.06065 0.97584 -1.11173 3.10372 -1.08215 1.01971 1.04689 -3.13898 -1.03711 -1.05228 1.04503 -3.13629 3.11949 -1.08742 1.00992 1.02996 3.10624 -1.07960 -1.13926 0.93702 3.03436 0.00001 -0.00018 0.00002 0.00000 -0.00012 0.00012 -0.00009 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00002 -0.00005 -0.00007 0.00002 0.00000 -0.00002 0.00005 0.00011 0.00001 -0.00004 -0.00009 -0.00003 0.00006 -0.00006 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00007 0.00001 0.00007 -0.00004 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00013 -0.00003 0.00009 0.00002 0.00008 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00003 0.00003 0.00003 -0.00006 -0.00006 -0.00007 0.00005 0.00005 0.00005 0.00001 -0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00005 -0.00039 -0.00003 -0.00025 -0.00046 0.00040 -0.00017 0.00001 -0.00003 0.00007 -0.00004 -0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00004 -0.00010 -0.00023 0.00006 -0.00005 -0.00001 0.00007 0.00102 -0.00057 0.00012 -0.00047 -0.00032 0.00042 0.00050 0.00016 -0.00006 -0.00003 0.00008 -0.00021 0.00007 -0.00017 0.00006 0.00044 0.00012 -0.00026 -0.00014 -0.00004 0.00009 0.00004 0.00002 0.00000 -0.00012 -0.00004 0.00019 0.00006 -0.00005 -0.00004 -0.00012 -0.00012 0.00034 -0.00006 0.00000 0.00000 -0.00017 -0.00016 -0.00031 -0.00031 0.00043 -0.00013 0.00051 0.00011 0.00002 0.00023 0.00010 -0.00027 -0.00019 -0.00003 0.00021 0.00030 -0.00058 -0.00039 -0.00046 -0.00161 -0.00142 -0.00149 -0.00098 -0.00078 -0.00086 0.00140 0.00133 0.00124 0.00015 0.00017 -0.00015 0.00031 0.00033 0.00001 0.00033 0.00035 0.00004 -0.00002 -0.00008 -0.00002 -0.00009 -0.00015 -0.00009 -0.00009 -0.00015 -0.00009 -0.00059 -0.00062 -0.00063 -0.00038 -0.00041 -0.00042 -0.00055 -0.00058 -0.00059 -0.00023 -0.00009 -0.00011 -0.00028 -0.00014 -0.00016 -0.00028 -0.00015 -0.00017 0.00015 0.00039 0.00063 0.00025 0.00049 0.00073 0.00063 0.00087 0.00111 -0.00012 -0.00013 0.00000 0.00004 0.00003 -0.00002 -0.00013 0.00001 0.00007 0.00001 0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00004 0.00006 0.00003 0.00026 0.00008 -0.00016 -0.00017 -0.00002 -0.00029 -0.00005 -0.00013 0.00028 -0.00011 -0.00004 0.00006 0.00012 -0.00007 -0.00007 -0.00003 -0.00001 0.00005 -0.00007 -0.00007 0.00003 0.00003 0.00003 0.00006 -0.00006 0.00002 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00004 0.00002 -0.00029 -0.00009 0.00024 0.00012 0.00000 0.00006 -0.00021 0.00006 0.00000 0.00010 0.00000 -0.00099 -0.00125 -0.00094 0.00180 0.00170 0.00161 0.00179 0.00169 0.00160 0.00221 0.00211 0.00201 -0.00163 -0.00162 -0.00161 -0.00018 -0.00020 -0.00016 -0.00043 -0.00045 -0.00041 -0.00025 -0.00027 -0.00024 0.00123 0.00129 0.00125 0.00149 0.00155 0.00151 0.00151 0.00157 0.00152 -0.00047 -0.00048 -0.00051 -0.00070 -0.00071 -0.00073 -0.00078 -0.00079 -0.00081 0.00221 0.00219 0.00223 0.00214 0.00213 0.00216 0.00226 0.00225 0.00228 -0.00046 -0.00033 -0.00057 -0.00055 -0.00042 -0.00066 -0.00055 -0.00042 -0.00067 -0.00017 -0.00052 -0.00003 -0.00022 -0.00044 0.00038 -0.00030 0.00002 0.00004 0.00008 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00003 -0.00006 0.00003 -0.00014 -0.00026 0.00006 -0.00004 -0.00005 0.00013 0.00105 -0.00031 0.00021 -0.00063 -0.00049 0.00041 0.00021 0.00010 -0.00019 0.00024 -0.00003 -0.00025 0.00013 -0.00005 -0.00002 0.00038 0.00009 -0.00027 -0.00009 -0.00011 0.00001 0.00007 0.00005 0.00003 -0.00006 -0.00010 0.00021 0.00005 -0.00002 -0.00003 -0.00010 -0.00012 0.00030 -0.00004 0.00000 -0.00002 -0.00013 -0.00013 -0.00060 -0.00040 0.00067 0.00000 0.00052 0.00017 -0.00019 0.00029 0.00009 -0.00017 -0.00019 -0.00101 -0.00104 -0.00064 0.00122 0.00132 0.00115 0.00018 0.00028 0.00011 0.00123 0.00133 0.00116 -0.00023 -0.00029 -0.00037 -0.00003 -0.00003 -0.00031 -0.00012 -0.00012 -0.00040 0.00008 0.00008 -0.00020 0.00121 0.00121 0.00123 0.00140 0.00140 0.00142 0.00142 0.00142 0.00144 -0.00106 -0.00110 -0.00114 -0.00108 -0.00112 -0.00115 -0.00133 -0.00137 -0.00141 0.00198 0.00210 0.00212 0.00186 0.00199 0.00200 0.00198 0.00210 0.00211 -0.00031 0.00006 0.00005 -0.00029 0.00008 0.00007 0.00008 0.00045 0.00044 3.31606 3.23429 2.99498 3.48498 2.86635 2.94699 2.93760 2.92917 2.93356 2.89660 2.09774 2.09198 2.08873 2.08759 2.08916 2.08932 2.08619 2.08923 2.08378 2.09176 2.08598 2.08582 2.08440 2.07873 2.07932 2.07819 1.78967 1.94685 1.74708 2.04289 1.78547 2.10510 2.09910 1.89072 1.94138 1.90012 1.91926 1.89849 1.91318 1.87334 1.85060 1.88058 2.04467 1.89595 1.91194 1.94608 1.91254 1.95530 1.87815 1.89064 1.87828 1.95252 1.91864 1.93194 1.87760 1.89091 1.89032 1.92043 1.94723 1.94241 1.88939 1.88105 1.88112 1.93303 1.91927 1.93915 1.88060 1.89623 1.89410 1.90637 1.89954 1.90062 1.91899 1.92005 1.91799 1.67428 -0.46221 -2.80359 3.10546 -1.08243 1.00823 1.26691 -2.92098 -0.83032 -1.03787 1.05743 -3.13509 -2.22508 1.85986 -0.18609 3.13981 -1.06598 1.11093 -1.03200 1.04540 -3.06088 1.07797 -3.12782 -0.95092 -0.94694 -3.02440 1.17536 -3.07196 1.13377 -0.94966 1.11594 -0.96152 -3.04495 -1.12158 3.07675 0.98914 0.97296 -1.11189 3.08368 3.05932 0.97447 -1.11314 3.10570 -1.08005 1.02182 1.04876 -3.13699 -1.03512 -1.05030 1.04713 -3.13418 3.11917 -1.08737 1.00998 1.02967 3.10632 -1.07953 -1.13918 0.93746 3.03481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000039 0.005160 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.535779e-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 R25 R26 1 1 1 1 3 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 11 6 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.7549 1.7118 1.5849 1.8443 1.517 1.5593 1.5547 1.55 1.5524 1.5328 1.1101 1.107 1.1053 1.1047 1.1056 1.1056 1.1039 1.1056 1.1027 1.1069 1.1039 1.1039 1.103 1.1 1.1004 1.0997 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 6 6 6 7 7 8 3 3 3 5 5 10 5 5 5 13 13 14 5 5 5 16 16 17 5 5 5 19 19 20 6 6 6 22 22 23 1 1 1 25 25 26 1 1 1 1 1 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 11 4 11 11 6 7 8 9 8 9 9 5 10 12 10 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 102.4804 111.5636 100.0882 117.085 102.3281 120.5903 120.2576 108.3246 111.2441 108.8546 109.9676 108.79 109.6095 107.337 106.0327 107.7275 117.146 108.645 109.5508 111.5082 109.5797 112.0264 107.6076 108.3238 107.621 111.8771 109.9183 110.689 107.5797 108.3428 108.3131 110.0397 111.5511 111.2941 108.2536 107.7773 107.7875 110.762 110.0003 111.1285 107.7119 108.6465 108.4944 109.2173 108.8469 108.8807 109.9449 110.0203 109.9033 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 4 11 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 3 5 5 5 12 12 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 25 26 27 25 26 27 25 26 27 5 10 12 3 10 12 3 10 12 3 10 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 95.9873 -26.4236 -160.5973 177.8597 -62.0943 57.7017 72.5781 -167.3759 -47.5799 -59.5359 60.5101 -179.6938 -127.475 106.5789 -10.6409 179.8995 -61.0743 63.6691 -59.1222 59.904 -175.3526 61.7584 -179.2154 -54.472 -54.3251 -173.3545 67.2726 -176.0905 64.8801 -54.4928 63.8572 -55.1722 -174.5451 -64.2012 176.3479 56.7387 55.8084 -63.6425 176.7483 175.3624 55.9116 -63.6977 177.8298 -62.0028 58.4249 59.9826 -179.8501 -59.4223 -60.2914 59.876 -179.6963 178.7334 -62.3048 57.8643 59.0126 177.9744 -61.8565 -65.2747 53.6871 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 166.04586419999993 AuxInfo=1/0/N:10,7,8,9,11,6,5,2,4,3,1/E:(2,3,4)/CRV:9.1,11.4/rA:27P4FOO1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s5;s5;s5;s6;s1;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.572205 0.000000 1.613112 2.500196 0.000000 1.502454 2.516044 2.593303 0.000000 3.975570 4.463896 2.452897 5.033118 0.000000 2.626785 3.005509 1.429563 3.909397 1.558447 0.000000 5.162972 5.423414 3.802996 6.386135 1.540099 2.545962 0.000000 4.516706 4.793456 2.973940 5.314539 1.543784 2.527291 2.498132 0.000000 4.398554 5.320514 2.925004 5.209043 1.540378 2.573224 2.503050 2.494261 0.000000 3.046103 2.571634 2.392340 4.370227 2.613416 1.526998 3.113075 3.051188 3.964038 0.000000 1.781708 2.788613 2.694673 2.745889 4.496217 3.171072 5.396819 5.502887 4.662981 3.807139 0.000000 2.827224 3.347654 2.052459 4.211112 2.143447 1.095739 2.723127 3.453965 2.787590 2.138577 2.693557 0.000000 5.233471 5.559424 4.068299 6.548527 2.186264 2.758984 1.095616 3.466111 2.821960 3.397883 5.101021 2.481735 0.000000 6.080733 6.431011 4.621739 7.206248 2.186000 3.506053 1.096493 2.794176 2.677976 4.144471 6.325269 3.703426 1.767098 0.000000 5.448321 5.391741 4.196100 6.723146 2.205571 2.870788 1.093969 2.714246 3.475274 2.863748 5.822505 3.179419 1.772380 1.756258 0.000000 4.769085 4.680096 3.402762 5.645900 2.201367 2.803450 2.745433 1.095165 3.470139 2.734623 5.855182 3.777879 3.738649 3.157086 2.504989 0.000000 5.537950 5.886646 3.956779 6.261543 2.188914 3.494349 2.752334 1.096496 2.708646 4.073708 6.445824 4.301672 3.784153 2.598681 3.037266 1.762206 0.000000 4.119800 4.516904 2.653738 4.641464 2.196031 2.773649 3.471129 1.095554 2.773793 3.369266 5.333354 3.773509 4.336486 3.800042 3.741779 1.771433 1.766218 0.000000 5.461624 6.335899 3.944239 6.204102 2.192684 3.531514 2.729187 2.751973 1.095919 4.793467 5.751490 3.778857 3.166024 2.441737 3.707162 3.749402 2.507880 3.145198 0.000000 4.028487 5.130455 2.630419 4.552584 2.192987 2.846697 3.473693 2.741108 1.095512 4.266867 4.480865 3.191566 3.833898 3.695750 4.345605 3.776116 3.036633 2.568000 1.767228 0.000000 4.488506 5.509943 3.253714 5.386619 2.183592 2.820195 2.776998 3.463397 1.095586 4.271429 4.319384 2.590648 2.652634 3.028356 3.821202 4.338325 3.731710 3.778147 1.770291 1.769717 0.000000 4.119599 3.589258 3.345063 5.459181 2.768616 2.191501 2.712790 3.171000 4.250653 1.092422 4.702676 2.640887 3.026124 3.707526 2.132717 2.650510 4.030758 3.781567 4.912806 4.773406 4.554269 0.000000 2.893786 2.137642 2.820076 4.293778 3.515160 2.170119 3.915874 4.120253 4.723344 1.094502 3.383760 2.346382 3.943448 4.997017 3.670418 3.822025 5.148783 4.360118 5.636750 4.988825 4.834497 1.733992 0.000000 3.128601 2.423279 2.538601 4.191251 3.081586 2.186212 3.794924 2.984150 4.418011 1.094993 4.321942 3.042238 4.290965 4.713813 3.469079 2.488405 4.032670 3.063592 5.192555 4.533362 4.921667 1.772745 1.773749 0.000000 2.397676 3.703709 2.892864 3.079863 4.463381 3.421234 5.407081 5.560489 4.263706 4.408532 1.093423 2.867999 5.069272 6.213250 6.017963 6.098465 6.389086 5.372452 5.307878 4.011558 3.785560 5.254040 4.182162 4.959066 0.000000 2.384986 3.139650 3.644259 2.956857 5.575389 4.202508 6.454586 6.526856 5.739034 4.644547 1.093787 3.735574 6.122233 7.401699 6.827673 6.826030 7.493753 6.296647 6.824822 5.498442 5.369136 5.549166 4.050758 5.078584 1.772274 0.000000 2.410683 2.974879 2.988374 3.664081 4.294047 2.947224 4.907722 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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 -76.51178 -24.29567 -18.79581 -18.72518 -9.97320 -9.93071 -9.92270 -9.89102 -9.88916 -9.88115 -9.87577 -6.49141 -4.70893 -4.70682 -4.70408 -1.15911 -1.00364 -0.91137 -0.76161 -0.71634 -0.68888 -0.62870 -0.61962 -0.60537 -0.55079 -0.50720 -0.49033 -0.46419 -0.44490 -0.42312 -0.41712 -0.41453 -0.40693 -0.39165 -0.38781 -0.38075 -0.35023 -0.34674 -0.34216 -0.33468 -0.33183 -0.32039 -0.31260 -0.29118 -0.28946 -0.27907 -0.26832 -0.24856 -0.23829 -0.00243 0.02853 0.05690 0.06603 0.08616 0.08761 0.09370 0.10267 0.11148 0.11758 0.12257 0.13185 0.13978 0.14184 0.15078 0.16214 0.16782 0.16860 0.17712 0.19102 0.20100 0.20698 0.21282 0.22456 0.23555 0.24517 0.24911 0.25410 0.26282 0.28570 0.29362 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3.643455 1.517036 3.259229 1.559281 0.000000 5.152730 5.450234 3.847091 5.496861 1.554667 2.524413 0.000000 4.585173 4.900162 2.942298 5.578665 1.550041 2.566224 2.542725 0.000000 3.859290 3.444085 2.925252 4.652073 1.552351 2.530936 2.526161 2.535252 0.000000 3.668212 4.917929 2.436228 3.859994 2.638502 1.532774 3.104745 3.150429 3.955333 0.000000 1.844285 2.759492 2.771230 2.981318 5.196376 4.201657 6.601260 5.420383 5.218972 4.748441 0.000000 2.759804 3.480962 2.135227 2.743122 2.184120 1.110073 2.771563 3.514586 2.702765 2.172657 4.455874 0.000000 5.157407 5.424013 4.143173 5.208068 2.214621 2.734956 1.107042 3.518054 2.817993 3.371617 6.790628 2.522220 0.000000 5.967884 6.016979 4.654878 6.422731 2.188697 3.488764 1.105301 2.818310 2.716099 4.150597 7.371392 3.742746 1.785360 0.000000 5.640957 6.206357 4.222077 5.920493 2.219362 2.848889 1.104706 2.771205 3.507242 2.846328 6.976335 3.247882 1.793007 1.783627 0.000000 5.110767 5.717070 3.401128 5.979520 2.214036 2.872718 2.778002 1.105557 3.513793 2.879651 5.852593 3.889932 3.792624 3.159336 2.547411 0.000000 5.477965 5.521091 3.918922 6.505225 2.189224 3.523701 2.811898 1.105619 2.739736 4.182059 6.304694 4.347770 3.840908 2.636159 3.132474 1.784100 0.000000 4.123092 4.414151 2.556896 5.348045 2.197819 2.794211 3.510075 1.103944 2.814835 3.444805 4.647257 3.787523 4.375864 3.835664 3.785926 1.791400 1.791116 0.000000 4.919853 4.334734 3.932939 5.748231 2.192796 3.499874 2.762240 2.777954 1.105591 4.805700 6.174016 3.719799 3.174103 2.487641 3.760338 3.778234 2.521075 3.181110 0.000000 3.318116 2.663430 2.583653 4.394748 2.209836 2.804738 3.504254 2.796309 1.102717 4.260891 4.444603 3.070338 3.831490 3.746045 4.384123 3.838221 3.084900 2.625452 1.789428 0.000000 3.861339 3.341653 3.313376 4.322972 2.209755 2.773133 2.777220 3.511505 1.106895 4.228119 5.453068 2.477188 2.614153 3.049755 3.823775 4.384875 3.767687 3.830122 1.787409 1.785204 0.000000 4.609811 5.747926 3.419176 4.594781 2.908953 2.183504 2.778947 3.528625 4.306902 1.103930 5.819092 2.554640 2.939887 3.824835 2.250170 3.118330 4.412390 4.099185 5.030473 4.846847 4.480967 0.000000 3.455171 4.958109 2.687332 3.334182 3.570965 2.173807 4.074388 4.151530 4.704162 1.103903 4.439960 2.468155 4.143531 5.153855 3.849816 3.913143 5.215092 4.274511 5.655863 4.882979 4.828378 1.782906 0.000000 4.102404 5.351263 2.666065 4.586656 2.935321 2.187416 3.545637 2.863042 4.332916 1.102988 4.816771 3.096988 4.085408 4.456879 3.148114 2.333965 3.907396 3.030681 5.076306 4.522383 4.840425 1.792724 1.790992 0.000000 2.438654 3.737633 3.074058 3.252839 5.538247 4.387868 6.863975 5.667299 5.840112 4.568675 1.100040 4.723626 7.082219 7.714982 7.072994 5.898134 6.638357 4.929117 6.819602 5.179802 6.110561 5.645143 4.102813 4.533889 0.000000 2.433786 2.944679 3.722935 3.253427 6.089533 5.097889 7.475256 6.412800 5.926864 5.714822 1.100357 5.185730 7.569856 8.229035 7.919469 6.907145 7.252162 5.639161 6.871177 5.100283 6.034150 6.755855 5.324621 5.868286 1.801852 0.000000 2.433765 2.904181 2.848532 3.850088 5.075721 4.365168 6.578484 5.039085 5.026784 5.004761 1.099660 4.806844 6.918255 7.231693 6.979406 5.535083 5.820712 4.122496 5.859691 4.136441 5.448724 6.088303 4.911898 4.895842 1.802112 1.801083 0.000000 1.4881379 0.5657364 0.5223216 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25478 LenC2= 4975 LenP2D= 16495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.12D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -866.582173278925 -866.383937910717 0.198235368207 -866.858447636680 -0.474509725963 -866.991275370083 -0.132827733403 -867.109984554637 -0.118709184555 -867.117744230085 -0.007759675448 -867.119708488874 -0.001964258788 -867.119834388171 -0.000125899297 -867.119838352681 -0.000003964510 -867.119769790068 0.000068562613 -867.119769990289 -0.000000200221 -867.119769999071 -0.000000008781 -867.119770045977 -0.000000046907 -867.119770053485 -0.000000007508 -867.119770053715 -0.000000000230 -867.119770053768 -0.000000000054 -867.119770053739 0.000000000029 -867.119770054 17 8.647657656573e+02 -3.731842094144e+03 1.155326282472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27408541e+00 3.91279479e-01 1.91091321e+00 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 15 9 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008152373 -0.078057360 0.023159346 0.023468103 0.102666979 -0.001990054 -0.041987384 -0.021198426 -0.026264240 0.050383996 -0.040752760 -0.052045101 -0.005019751 0.002334664 -0.017495509 -0.031784138 0.012471706 0.012766957 0.003044085 0.000752370 0.004197857 0.000621299 -0.000209698 -0.003617436 0.008889390 -0.000532293 0.002546899 -0.011293896 0.013425514 0.006765629 0.006311485 0.009915213 0.031524802 -0.001484468 -0.003515453 0.012721307 0.000616073 -0.000498925 0.008412455 -0.003477887 -0.003936267 -0.002173147 0.000451196 0.006949011 -0.001021493 0.000332136 0.006774748 -0.000606669 -0.005757720 -0.002483187 -0.000130276 0.004919606 -0.002450018 -0.002616399 -0.005873542 0.000788023 -0.001074690 0.004608144 -0.001562276 -0.003129736 0.001008372 -0.003545576 0.007849542 -0.008524101 0.001214696 0.000609514 0.002803170 0.003515720 0.001084007 -0.000337375 0.000142882 -0.003594345 -0.002111334 -0.003804346 -0.004114112 0.005123552 -0.000332421 0.001077555 -0.003081384 0.001927481 0.007157338 0.102666979 0.019786846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -867.102770669461 -866.649590443807 0.453180225654 -867.170922163722 -0.521331719916 -867.169563956707 0.001358207015 -867.177981025832 -0.008417069125 -867.178223610960 -0.000242585128 -867.178353600481 -0.000129989521 -867.178372725236 -0.000019124755 -867.178380727060 -0.000008001824 -867.178380836464 -0.000000109404 -867.178380913796 -0.000000077332 -867.178381145094 -0.000000231298 -867.178381195522 -0.000000050428 -867.178381197652 -0.000000002131 -867.178381197750 -0.000000000098 -867.178381197778 -0.000000000027 -867.178381197787 -0.000000000009 -867.178381198 17 8.634701534509e+02 -3.674337684439e+03 1.127860057173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -76.509825 -24.260046 -18.801526 -18.757569 -9.968013 -9.937178 -9.920687 -9.893319 -9.888263 -9.880498 -9.876638 -6.480615 -4.698031 -4.697239 -4.694640 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1.118778 1.132838 1.161763 1.192979 1.214042 1.219158 1.266083 1.287243 1.298311 1.343268 1.458206 1.613404 1.809597 4.619712 4.673954 4.707966 6.158956 22.453553 22.534373 22.596851 22.633212 22.642100 22.655655 22.674722 41.448936 41.496151 52.905100 166.508400 106.133028 37.170392 29.117699 29.119181 15.960563 15.953280 15.960726 15.955688 15.956511 15.956442 15.956269 15.606873 14.674256 14.671009 14.674760 3.712802 2.629579 2.842521 1.449519 1.570507 1.463451 1.347245 1.338128 1.663891 2.090644 1.471776 1.857586 1.684796 1.151643 1.290536 1.287112 1.112104 1.071271 1.964187 1.275970 1.846534 1.209260 1.319176 2.328295 1.789645 1.965579 1.234857 1.853081 1.558635 1.392239 1.491513 2.084473 2.218376 2.301466 3.449372 2.684919 2.261963 1.925846 1.228833 1.630723 1.118829 1.380086 1.138392 1.134076 1.231416 0.964334 1.274764 1.202345 1.137528 1.069791 1.226541 0.970921 1.133419 1.024729 1.218991 1.289142 1.290105 1.341832 1.389205 1.325048 1.375283 1.517464 1.479357 1.549602 1.346213 1.515295 1.081412 1.520103 1.844358 1.932556 1.624006 2.345791 1.120962 2.367027 2.578891 2.636465 2.684516 2.007166 2.194836 2.384113 1.873599 2.384511 2.125065 2.071638 2.067316 2.450510 2.589461 2.829852 2.448821 2.807764 2.888173 3.037821 3.049994 3.252909 3.210797 3.119151 3.192095 3.127878 3.121047 2.647274 2.858816 2.771699 2.687364 2.655005 2.676087 2.682578 2.820250 2.646831 2.921898 2.659102 2.766853 2.755078 2.797887 2.800004 3.045081 2.834712 2.850898 4.910626 5.061178 5.987803 11.453804 11.500796 11.476446 25.413397 57.413894 57.395775 57.404415 57.383459 57.398955 57.398910 57.377670 105.851988 105.847143 135.449179 431.346288 8.634701534509D+02 PT7484.800S Fri Sep 8 23:00:34 2017 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 25 26 27 P F O O C C C C C C C H H H H H H H H H H H H H H H H 1.408400 -0.364133 -0.530065 -0.612468 0.274637 -0.017612 -0.738258 -0.744187 -0.730536 -0.727498 -0.985861 0.199460 0.208683 0.227846 0.217152 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0.92031 0.94143 0.95663 0.95946 0.99173 1.02253 1.03763 1.04210 1.04349 1.06279 1.07601 1.08994 1.10173 1.11878 1.13284 1.16176 1.19298 1.21404 1.21916 1.26608 1.28724 1.29831 1.34327 1.45821 1.61340 1.80960 4.61971 4.67395 4.70797 6.15896 22.45355 22.53437 22.59685 22.63321 22.64210 22.65566 22.67472 41.44894 41.49615 52.90510 166.50840 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 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 -76.50982 -24.26005 -18.80153 -18.75757 -9.96801 -9.93718 -9.92069 -9.89332 -9.88826 -9.88050 -9.87664 -6.48062 -4.69803 -4.69724 -4.69464 -1.06684 -0.95574 -0.89270 -0.75254 -0.70693 -0.67560 -0.61898 -0.61420 -0.58303 -0.53788 -0.48078 -0.46472 -0.43353 -0.42484 -0.41170 -0.40573 -0.39738 -0.38317 -0.37665 -0.36552 -0.36060 -0.34917 -0.33653 -0.33378 -0.33068 -0.32170 -0.31618 -0.30880 -0.29262 -0.28421 -0.27927 -0.26937 -0.25178 -0.24755 -0.05614 -0.00824 0.02214 0.04745 0.08027 0.08346 0.09967 0.10165 0.11023 0.11968 0.12235 0.12969 0.14113 0.14692 0.14990 0.15895 0.16697 0.16887 0.17362 0.18111 0.18997 0.19938 0.20544 0.21337 0.21843 0.23706 0.24014 0.24760 0.25090 0.26261 0.27908 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0.13705 0.25293 -0.11815 0.05605 0.01224 -0.05147 -0.19674 -0.04067 -0.09205 0.09668 -0.05018 -0.21064 -0.13745 -0.00665 -0.17099 -0.00097 -0.00411 0.00022 0.00173 0.00657 0.00873 0.00514 -0.00086 -0.02718 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74231 1.22724 0.95452 1.02679 1.06989 0.23907 1.82962 1.83017 1.82882 0.16548 0.16457 0.16553 0.55721 0.56696 0.54538 0.30003 0.18739 0.26130 1.13106 0.86138 1.01658 0.96085 1.35367 1.23887 1.29888 0.53147 0.49437 0.51047 1.13245 0.85935 0.93622 0.97552 1.05776 1.18308 1.15179 0.35804 0.44908 0.46420 1.13275 0.85904 0.96834 1.01240 1.17632 1.01425 1.11525 0.49491 0.38758 0.44941 1.17441 0.81406 0.72902 0.47526 0.83576 0.85514 0.86579 -0.00840 -0.02203 -0.02851 1.17458 0.81394 0.74839 0.58366 0.76885 0.78125 0.94844 0.02026 0.02066 0.12128 1.17427 0.81427 0.72365 0.71359 0.88722 0.89576 0.91841 0.18950 0.18546 0.22971 1.17425 0.81428 0.72338 0.71019 0.92456 0.90991 0.87162 0.23769 0.21803 0.14827 1.17426 0.81426 0.72351 0.71328 0.92719 0.89574 0.88229 0.23197 0.18543 0.16949 1.17421 0.81430 0.72507 0.70315 0.92879 0.89407 0.90029 0.23735 0.18300 0.18048 1.17413 0.81438 0.71926 0.81878 0.90880 0.93325 0.92773 0.19897 0.21463 0.20734 0.51430 0.24333 0.51040 0.27506 0.51000 0.27053 0.51253 0.27149 0.51240 0.27878 0.51047 0.28052 0.50907 0.25175 0.51093 0.28256 0.50881 0.24521 0.51040 0.28119 0.50918 0.26336 0.50869 0.25541 0.50933 0.25612 0.49956 0.22361 0.49877 0.21966 0.49859 0.21923 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 25 26 27 P F O O C C C C C C C H H H H H H H H H H H H H H H H 1.337733 -0.397581 -0.567488 -0.610251 0.309490 0.018700 -0.731822 -0.732198 -0.717427 -0.740703 -0.917257 0.242370 0.214541 0.219470 0.215986 0.208819 0.209017 0.239180 0.206519 0.245985 0.208414 0.227456 0.235899 0.234557 0.276832 0.281574 0.282187 0.00000 -1.52080826e-01 -1.77933179e-01 -1.33910244e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3866 -0.4523 -3.4037 3.4553 -67.7305 -77.1405 -86.3313 -7.6250 -7.1618 -0.6254 9.3369 -0.0731 -9.2638 -7.6250 -7.1618 -0.6254 42.1398 17.4069 -149.3642 5.5613 -19.2685 -50.7723 -11.0376 8.0441 -53.6343 -7.8521 -1828.9273 -644.4587 -773.8608 94.1738 -176.4623 130.7794 95.6425 -210.9757 88.9649 -421.4041 -476.1422 -255.0399 -4.7668 -67.4838 29.6018 0 -867.1783812 3.11E-9 5.682E-5 6.9417621,-0.0543378,-6.8874243,-5.6689877,-5.3246172,-0.4650002 C01 [X(C7H16F1O2P1)] -0.1520808 -0.1779332 -1.3391024 @ -0.000166909 -0.000110045 -0.000029538 0.000066545 -0.000007859 0.000021867 0.000092411 0.000147571 0.000071972 -0.000038855 0.000076294 -0.000051065 -0.000095528 0.000028357 0.000056686 0.000175391 -0.000037741 -0.000014207 0.000040517 -0.000063141 -0.000001430 -0.000015857 0.000018785 -0.000005160 -0.000047264 -0.000068611 -0.000014069 0.000106040 0.000236375 -0.000068635 0.000018787 0.000057813 -0.000003946 -0.000020433 -0.000016561 -0.000000696 0.000015150 -0.000018515 -0.000000083 -0.000000071 -0.000013453 0.000003944 -0.000021794 -0.000018429 0.000007717 -0.000013767 0.000001344 0.000024685 0.000010275 -0.000020947 -0.000011388 0.000005467 0.000005472 -0.000006409 0.000020765 -0.000002469 0.000003088 -0.000001702 0.000028102 0.000006583 0.000002246 0.000001998 0.000022366 -0.000015884 -0.000081072 0.000000638 -0.000046246 -0.000101864 0.000059136 -0.000039963 -0.000032507 -0.000004181 -0.000005199 0.000013292 -0.000006712 -0.000026185 0.000008592 -0.000010936 0.000002062 -0.000030778 -0.000050225 166.04586419999993 AuxInfo=1/0/N:10,7,8,9,11,6,5,2,4,3,1/E:(2,3,4)/CRV:9.1,11.4/rA:27P4FOO1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s5;s5;s5;s6;s1;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000168079 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H16FO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.04586419999993 0 1 AuxInfo=1/0/N:10,7,8,9,11,6,5,2,4,3,1/E:(2,3,4)/CRV:9.1,11.4/rA:27P4FOO1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s5;s5;s5;s6;s1;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20013.inp" -scrdir="/scratch/" chk=000168079-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000168079 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 31 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000541 0.000092 0.055617 0.018049 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.220876e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.8291043606 150 340 150 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 27 27 27 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 0 0 0 166.04586419999993 AuxInfo=1/0/N:10,7,8,9,11,6,5,2,4,3,1/E:(2,3,4)/CRV:9.1,11.4/rA:27P4FOO1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s5;s5;s5;s6;s1;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.754874 0.000000 1.711788 2.703359 0.000000 1.584890 2.763311 2.812938 0.000000 3.894786 4.161831 2.478415 4.586124 0.000000 2.801545 3.643455 1.517036 3.259229 1.559281 0.000000 5.152730 5.450233 3.847091 5.496860 1.554667 2.524413 0.000000 4.585173 4.900162 2.942298 5.578665 1.550041 2.566224 2.542725 0.000000 3.859290 3.444084 2.925252 4.652073 1.552350 2.530936 2.526161 2.535251 0.000000 3.668212 4.917929 2.436228 3.859993 2.638502 1.532774 3.104745 3.150429 3.955333 0.000000 1.844285 2.759493 2.771230 2.981318 5.196376 4.201657 6.601259 5.420383 5.218971 4.748440 0.000000 2.759804 3.480962 2.135228 2.743122 2.184120 1.110073 2.771563 3.514586 2.702765 2.172658 4.455874 0.000000 5.157407 5.424013 4.143173 5.208068 2.214622 2.734957 1.107041 3.518054 2.817994 3.371617 6.790629 2.522219 0.000000 5.967884 6.016978 4.654878 6.422730 2.188697 3.488764 1.105301 2.818311 2.716100 4.150597 7.371391 3.742745 1.785359 0.000000 5.640957 6.206357 4.222077 5.920493 2.219363 2.848889 1.104706 2.771206 3.507242 2.846329 6.976335 3.247883 1.793007 1.783627 0.000000 5.110767 5.717070 3.401128 5.979519 2.214037 2.872718 2.778002 1.105558 3.513793 2.879651 5.852593 3.889932 3.792624 3.159337 2.547411 0.000000 5.477965 5.521091 3.918922 6.505225 2.189224 3.523700 2.811899 1.105619 2.739736 4.182059 6.304694 4.347770 3.840908 2.636160 3.132475 1.784101 0.000000 4.123092 4.414151 2.556896 5.348045 2.197819 2.794211 3.510076 1.103943 2.814835 3.444805 4.647257 3.787524 4.375864 3.835665 3.785927 1.791401 1.791116 0.000000 4.919854 4.334734 3.932939 5.748231 2.192796 3.499874 2.762240 2.777954 1.105591 4.805700 6.174016 3.719799 3.174103 2.487641 3.760338 3.778234 2.521075 3.181110 0.000000 3.318116 2.663429 2.583652 4.394748 2.209835 2.804738 3.504254 2.796309 1.102716 4.260890 4.444603 3.070337 3.831490 3.746045 4.384123 3.838221 3.084900 2.625453 1.789428 0.000000 3.861339 3.341652 3.313375 4.322972 2.209755 2.773133 2.777220 3.511505 1.106895 4.228119 5.453068 2.477188 2.614154 3.049755 3.823775 4.384874 3.767686 3.830122 1.787408 1.785204 0.000000 4.609810 5.747926 3.419176 4.594780 2.908953 2.183504 2.778947 3.528625 4.306902 1.103930 5.819092 2.554640 2.939887 3.824835 2.250170 3.118330 4.412390 4.099185 5.030473 4.846847 4.480967 0.000000 3.455170 4.958108 2.687332 3.334181 3.570965 2.173807 4.074388 4.151531 4.704162 1.103903 4.439959 2.468156 4.143531 5.153855 3.849816 3.913143 5.215092 4.274511 5.655863 4.882978 4.828378 1.782907 0.000000 4.102404 5.351263 2.666065 4.586655 2.935321 2.187415 3.545636 2.863042 4.332916 1.102987 4.816771 3.096988 4.085407 4.456879 3.148114 2.333965 3.907395 3.030681 5.076305 4.522382 4.840425 1.792723 1.790992 0.000000 2.438654 3.737633 3.074058 3.252839 5.538246 4.387868 6.863975 5.667299 5.840112 4.568675 1.100039 4.723626 7.082219 7.714982 7.072994 5.898133 6.638357 4.929117 6.819602 5.179801 6.110561 5.645143 4.102813 4.533890 0.000000 2.433786 2.944679 3.722935 3.253427 6.089532 5.097889 7.475256 6.412800 5.926864 5.714822 1.100358 5.185731 7.569856 8.229035 7.919470 6.907145 7.252161 5.639161 6.871177 5.100282 6.034150 6.755855 5.324621 5.868286 1.801853 0.000000 2.433765 2.904181 2.848532 3.850088 5.075720 4.365168 6.578484 5.039085 5.026784 5.004760 1.099660 4.806845 6.918255 7.231693 6.979406 5.535084 5.820712 4.122497 5.859692 4.136441 5.448724 6.088303 4.911898 4.895843 1.802111 1.801083 0.000000 C7H16FO2P 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 0 0 0 166.04586419999993 AuxInfo=1/0/N:10,7,8,9,11,6,5,2,4,3,1/E:(2,3,4)/CRV:9.1,11.4/rA:27P4FOO1CCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s5;s5;s5;s6;s1;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4881378 0.5657364 0.5223216 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25478 LenC2= 4975 LenP2D= 16495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.12D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -866.649478844603 -866.777416357478 -0.127937512875 -866.586950805109 0.190465552369 -866.451996334785 0.134954470324 -867.169349492750 -0.717353157964 -867.174164126313 -0.004814633564 -867.177770443297 -0.003606316983 -867.178257714056 -0.000487270760 -867.178315720210 -0.000058006154 -867.178321894764 -0.000006174553 -867.178406489882 -0.000084595118 -867.178405877649 0.000000612233 -867.178406777596 -0.000000899948 -867.178406849515 -0.000000071918 -867.178406880606 -0.000000031091 -867.178406883101 -0.000000002495 -867.178406883170 -0.000000000069 -867.178406883169 0.000000000001 -867.178406883196 -0.000000000027 -867.178406883 19 8.634701287577e+02 -3.674337856431e+03 1.127860216429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862817. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.89D-15 1.19D-09 XBig12= 1.12D+02 3.48D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.89D-15 1.19D-09 XBig12= 3.81D+01 2.04D+00. 81 vectors produced by pass 2 Test12= 5.89D-15 1.19D-09 XBig12= 1.32D-01 4.45D-02. 81 vectors produced by pass 3 Test12= 5.89D-15 1.19D-09 XBig12= 3.36D-05 5.11D-04. 39 vectors produced by pass 4 Test12= 5.89D-15 1.19D-09 XBig12= 2.14D-09 5.67D-06. 5 vectors produced by pass 5 Test12= 5.89D-15 1.19D-09 XBig12= 8.19D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.784 0.158 98.560 -2.827 -2.525 97.075 175.256 -0.511 168.534 7.663 -15.838 180.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1043.099S Fri Sep 8 23:05:02 2017 -76.50982 -24.26003 -18.80155 -18.75753 -9.96802 -9.93718 -9.92069 -9.89332 -9.88827 -9.88050 -9.87663 -6.48061 -4.69803 -4.69724 -4.69464 -1.06684 -0.95574 -0.89268 -0.75254 -0.70694 -0.67561 -0.61898 -0.61420 -0.58303 -0.53788 -0.48079 -0.46471 -0.43353 -0.42484 -0.41170 -0.40573 -0.39738 -0.38317 -0.37664 -0.36552 -0.36059 -0.34917 -0.33653 -0.33378 -0.33068 -0.32169 -0.31618 -0.30880 -0.29262 -0.28421 -0.27927 -0.26936 -0.25176 -0.24754 -0.05613 -0.00820 0.02215 0.04745 0.08027 0.08345 0.09966 0.10166 0.11023 0.11968 0.12235 0.12968 0.14113 0.14691 0.14989 0.15895 0.16697 0.16886 0.17362 0.18111 0.18996 0.19938 0.20542 0.21335 0.21841 0.23706 0.24014 0.24760 0.25090 0.26260 0.27908 0.28738 0.29587 0.31933 0.34336 0.35407 0.36894 0.37851 0.39027 0.39283 0.41475 0.43416 0.44935 0.48221 0.49214 0.50219 0.50909 0.53618 0.56137 0.56723 0.62920 0.66297 0.70447 0.74037 0.74528 0.79584 0.81130 0.83879 0.86317 0.90202 0.92030 0.94142 0.95663 0.95946 0.99173 1.02253 1.03763 1.04211 1.04350 1.06280 1.07600 1.08994 1.10173 1.11878 1.13285 1.16176 1.19299 1.21404 1.21915 1.26609 1.28724 1.29831 1.34327 1.45821 1.61341 1.80961 4.61969 4.67394 4.70796 6.15897 22.45355 22.53438 22.59685 22.63321 22.64210 22.65566 22.67472 41.44896 41.49615 52.90511 166.50840 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 25 26 27 P F O O C C C C C C C H H H H H H H H H H H H H H H H 1.338150 -0.397601 -0.567476 -0.610416 0.309535 0.018474 -0.731924 -0.732253 -0.717538 -0.740670 -0.917382 0.242380 0.214561 0.219500 0.216039 0.208831 0.209033 0.239198 0.206522 0.246030 0.208400 0.227482 0.235898 0.234582 0.276847 0.281584 0.282215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P F O O C C C C C C C 1.338150 -0.397601 -0.567476 -0.610416 0.309535 0.260854 -0.081824 -0.075192 -0.056585 -0.042708 -0.076736 0.00000 4.50665510e-01 4.38267944e-01 1.20540448e+00 1.21783820e+02 1.57530041e-01 9.85598250e+01 -2.82721112e+00 -2.52547698e+00 9.70747548e+01 0.0014 0.0018 0.0022 4.2886 7.0409 8.4032 20.2982 54.6543 65.9258 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 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|A|A|A|A|A|A|A|A|A 17.4009 54.5491 65.7952 120.5325 165.4606 171.1837 189.0462 202.3286 205.7874 233.7506 244.6758 256.0211 266.5120 271.0803 311.6420 339.1108 357.4654 363.1953 390.9145 437.9274 460.0929 512.6011 619.9801 695.5561 713.2915 744.6559 858.5854 874.7040 929.8197 931.9959 945.1437 945.7603 973.8300 990.9549 1003.1078 1035.4812 1073.7023 1082.6663 1120.9769 1210.5078 1224.5565 1269.2479 1329.9103 1333.9609 1355.9414 1374.8186 1379.6815 1390.7253 1407.7728 1433.8690 1436.2869 1456.6986 1464.3396 1465.6843 1470.9671 1478.4758 1484.5531 1491.7775 1499.9456 2973.7090 2978.2037 2982.1759 2986.1798 2997.1526 3030.5508 3064.5502 3069.1399 3072.5638 3079.3866 3089.9719 3093.2138 3100.1126 3101.9942 3152.3107 3155.9954 4.5191 2.7633 4.8577 3.5733 1.2113 1.4419 1.7415 3.5748 1.6349 1.2201 1.1225 3.2911 1.7991 2.4903 3.5001 3.4454 2.5803 2.6708 3.9384 3.4836 2.9643 2.7546 8.7099 5.5753 2.9933 4.6918 2.8264 3.6279 1.6839 1.6402 1.3494 1.3518 1.3700 1.4512 1.4789 1.6350 1.4758 5.3620 2.5191 2.2860 2.9828 2.9697 1.4991 1.1807 1.1631 1.2136 1.2025 1.2290 1.2030 1.0433 1.0442 1.0483 1.0513 1.0490 1.0486 1.0478 1.0521 1.0532 1.0654 1.0361 1.0367 1.0463 1.0744 1.0366 1.0318 1.0994 1.0990 1.0987 1.0991 1.0996 1.0986 1.0980 1.1002 1.1022 1.1024 0.0008 0.0048 0.0124 0.0306 0.0195 0.0249 0.0367 0.0862 0.0408 0.0393 0.0396 0.1271 0.0753 0.1078 0.2003 0.2334 0.1943 0.2076 0.3546 0.3936 0.3697 0.4264 1.9725 1.5892 0.8973 1.5328 1.2276 1.6354 0.8577 0.8394 0.7102 0.7124 0.7655 0.8396 0.8768 1.0329 1.0024 3.7031 1.8650 1.9736 2.6353 2.8187 1.5621 1.2379 1.2599 1.3516 1.3487 1.4005 1.4047 1.2638 1.2692 1.3106 1.3282 1.3277 1.3367 1.3494 1.3661 1.3809 1.4122 5.3981 5.4177 5.4824 5.6446 5.4863 5.5833 6.0834 6.0994 6.1111 6.1404 6.1856 6.1933 6.2175 6.2373 6.4533 6.4697 2.8550 0.6163 1.0628 9.8390 0.0994 0.9294 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