Gaussian 09 GINC-KIMIK2133 CBGUSER 000038755 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:9,8,7,5,4,6,3,10,1,2/CRV:8.3,10.1/rA:26OO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10621.inp" -scrdir="/scratch/" chk=000038755.chk nprocshared=8 mem=31GB #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 000038755 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 26 10 4 5 6 11 7 12 13 8 14 15 10 16 17 9 18 19 20 21 22 23 24 25 1.3592 0.981 1.223 1.5463 1.5452 1.5437 1.0986 1.5308 1.0967 1.0979 1.5226 1.0959 1.0967 1.5149 1.0957 1.097 1.5214 1.0946 1.0959 1.0934 1.0934 1.0952 1.0947 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 6 3 3 3 7 7 12 3 3 3 8 8 14 3 3 3 10 10 16 4 4 4 9 9 18 5 5 5 20 20 21 7 7 7 23 23 24 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 26 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 10 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 6 6 111.8519 113.6739 110.4081 107.2674 110.5541 106.7112 107.9486 113.599 110.1688 108.3569 109.6486 108.6264 106.1509 115.1792 109.5328 109.7467 108.6379 108.4023 104.8275 113.3647 111.0747 110.3772 108.2221 107.3191 106.1555 111.3597 110.5447 109.922 108.1286 109.2659 107.5199 111.6875 111.9068 109.6718 108.6575 107.4196 107.3019 110.9923 110.259 111.0131 108.0898 108.3229 108.0573 122.9497 111.3902 125.6496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 26 26 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 16 16 17 17 4 4 4 18 18 18 19 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 2 6 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 10 16 17 10 16 17 10 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 23 24 25 23 24 25 23 24 25 0.5274 179.4115 -58.3661 65.0952 -179.1762 176.7338 -59.8048 55.9238 59.3486 -177.1901 -61.4615 -61.983 60.8019 175.3749 62.8387 -174.3764 -59.8033 179.981 -57.2341 57.3389 -177.3761 60.5151 -56.9518 55.9646 -66.1443 176.3888 -60.4119 177.4792 60.0123 -176.3123 63.465 -55.0753 59.9428 -60.2798 -178.8201 -55.6539 -175.8765 65.5832 59.7799 -62.2934 178.7476 -63.4813 174.4453 55.4864 -176.8621 61.0645 -57.8944 60.2616 -120.8908 -176.0548 2.7928 -61.8811 116.9666 -60.0599 -179.8047 60.4776 61.5779 -58.167 -177.8847 178.3209 58.5761 -61.1416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4086 LenP2D= 14253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.10D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00231 0.00284 0.00354 0.00415 0.00474 0.00538 0.02215 0.03304 0.03356 0.03597 0.03663 0.03854 0.04402 0.04625 0.04725 0.04845 0.04920 0.05045 0.05325 0.05459 0.05541 0.05610 0.05652 0.08357 0.08632 0.08881 0.08932 0.12194 0.12419 0.12537 0.12862 0.13891 0.15849 0.15997 0.16001 0.16007 0.16021 0.16225 0.16705 0.17235 0.19800 0.21883 0.22017 0.22919 0.23071 0.25391 0.27861 0.28162 0.29387 0.29540 0.30143 0.30894 0.33058 0.33875 0.33957 0.34006 0.34063 0.34126 0.34137 0.34167 0.34216 0.34252 0.34282 0.34300 0.34335 0.34429 0.34504 0.38780 0.40072 0.50825 0.81454 RFO step: Lambda=-1.52693969D-07. 1 2 0.00072831 0.00000037 0.00000051 0.00000039 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 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 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 D61 D62 2.66210 1.88194 2.36450 2.93473 2.94034 2.95506 2.09741 2.92163 2.09707 2.09880 2.92140 2.09249 2.09485 2.85640 2.08430 2.08993 2.91872 2.09291 2.09624 2.08921 2.08782 2.08863 2.09100 2.08905 2.09088 1.90050 1.98579 1.89791 1.88105 1.95831 1.86964 1.86560 1.99905 1.91745 1.89249 1.90645 1.89230 1.85005 2.01687 1.89141 1.89761 1.90798 1.89777 1.84452 1.97391 1.92805 1.89377 1.88008 1.89444 1.89181 1.96093 1.91848 1.90602 1.90540 1.91249 1.85766 1.95256 1.94707 1.92542 1.88891 1.87525 1.87127 1.93675 1.94554 1.93815 1.88110 1.87792 1.88162 2.11828 1.94209 2.22272 0.00057 -3.12697 -1.03268 1.12035 3.13487 3.05414 -1.07601 0.93851 1.03775 -3.09240 -1.07788 -1.07807 1.06935 3.06624 1.08598 -3.04978 -1.05290 3.12816 -1.00760 0.98928 -3.10567 1.06875 -1.00280 0.96527 -1.14349 3.06815 -1.07932 3.09510 1.02355 -3.03419 1.12349 -0.90842 1.09007 -1.03544 -3.06735 -0.91845 -3.04396 1.20731 1.02762 -1.09121 3.11408 -1.11103 3.05333 0.97543 -3.11677 1.04758 -1.03031 1.18595 -1.94054 -2.96147 0.19522 -0.91654 2.24015 -1.03428 -3.13111 1.05362 1.09867 -0.99817 -3.09662 3.12683 1.02999 -1.06846 -0.00017 0.00002 0.00014 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00005 -0.00002 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00011 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00048 0.00000 0.00021 0.00005 -0.00005 -0.00023 0.00003 -0.00003 0.00003 0.00003 0.00000 0.00001 0.00002 0.00019 0.00003 0.00004 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00001 0.00002 0.00000 0.00002 0.00011 -0.00004 -0.00006 0.00004 -0.00001 -0.00003 0.00012 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00007 -0.00001 -0.00006 0.00001 0.00004 0.00010 0.00023 0.00019 0.00008 -0.00031 -0.00020 -0.00002 -0.00004 0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00005 0.00005 -0.00004 -0.00003 -0.00005 0.00006 0.00002 0.00005 0.00008 0.00024 -0.00032 -0.00010 -0.00025 -0.00044 -0.00043 -0.00044 -0.00034 -0.00034 -0.00035 -0.00047 -0.00047 -0.00048 0.00077 0.00073 0.00082 0.00065 0.00061 0.00070 0.00077 0.00073 0.00081 0.00001 0.00011 -0.00003 0.00012 0.00021 0.00008 0.00009 0.00019 0.00005 -0.00035 -0.00035 -0.00036 -0.00035 -0.00035 -0.00036 -0.00034 -0.00033 -0.00034 -0.00011 -0.00005 -0.00008 -0.00006 0.00001 -0.00003 -0.00021 -0.00014 -0.00018 -0.00173 -0.00189 -0.00155 -0.00171 -0.00184 -0.00200 -0.00032 -0.00035 -0.00036 -0.00030 -0.00033 -0.00034 -0.00032 -0.00035 -0.00036 -0.00019 0.00004 0.00008 0.00002 0.00011 0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00009 -0.00006 -0.00006 -0.00023 -0.00006 -0.00002 -0.00014 -0.00004 -0.00003 -0.00006 -0.00004 -0.00004 -0.00004 -0.00005 -0.00003 -0.00013 0.00020 -0.00009 -0.00005 0.00008 -0.00003 -0.00013 0.00013 -0.00004 -0.00004 0.00005 -0.00007 -0.00006 0.00002 0.00007 0.00006 0.00003 -0.00014 -0.00005 -0.00002 -0.00013 -0.00013 0.00013 0.00017 -0.00001 -0.00006 0.00002 0.00008 -0.00004 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00006 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00021 0.00033 -0.00012 0.00006 -0.00011 -0.00042 -0.00028 -0.00039 -0.00060 -0.00047 -0.00058 -0.00037 -0.00024 -0.00035 -0.00040 -0.00029 -0.00027 -0.00029 -0.00018 -0.00017 -0.00043 -0.00032 -0.00030 0.00037 0.00032 0.00048 0.00012 0.00006 0.00023 0.00019 0.00014 0.00031 0.00021 0.00029 0.00023 0.00013 0.00021 0.00015 0.00021 0.00029 0.00022 -0.00005 -0.00009 -0.00006 -0.00019 -0.00022 -0.00020 -0.00007 -0.00010 -0.00008 0.00109 0.00090 0.00099 0.00080 0.00115 0.00096 -0.00020 -0.00019 -0.00020 -0.00024 -0.00023 -0.00024 -0.00026 -0.00026 -0.00026 -0.00067 0.00003 0.00029 0.00007 0.00006 -0.00020 -0.00001 -0.00007 -0.00001 -0.00002 -0.00009 -0.00006 -0.00003 -0.00005 -0.00004 0.00002 -0.00015 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00005 -0.00001 -0.00002 0.00016 -0.00015 -0.00001 0.00007 -0.00007 -0.00001 0.00016 -0.00006 -0.00003 0.00005 -0.00008 -0.00006 -0.00005 0.00007 0.00000 0.00004 -0.00010 0.00005 0.00021 0.00006 -0.00005 -0.00018 -0.00002 -0.00002 -0.00009 0.00006 0.00010 -0.00005 0.00000 -0.00001 -0.00002 -0.00010 -0.00004 0.00004 0.00005 0.00008 -0.00006 -0.00005 -0.00005 0.00008 0.00003 0.00007 -0.00013 0.00058 -0.00045 -0.00004 -0.00036 -0.00085 -0.00071 -0.00084 -0.00095 -0.00081 -0.00093 -0.00085 -0.00071 -0.00083 0.00038 0.00044 0.00054 0.00036 0.00043 0.00053 0.00034 0.00041 0.00051 0.00039 0.00043 0.00046 0.00024 0.00028 0.00031 0.00029 0.00033 0.00036 -0.00014 -0.00005 -0.00013 -0.00022 -0.00013 -0.00021 -0.00013 -0.00004 -0.00012 -0.00017 -0.00013 -0.00014 -0.00025 -0.00022 -0.00023 -0.00028 -0.00025 -0.00025 -0.00064 -0.00099 -0.00056 -0.00091 -0.00069 -0.00104 -0.00052 -0.00054 -0.00056 -0.00054 -0.00056 -0.00058 -0.00058 -0.00061 -0.00062 2.66143 1.88197 2.36478 2.93480 2.94040 2.95487 2.09740 2.92156 2.09706 2.09878 2.92132 2.09243 2.09482 2.85635 2.08426 2.08995 2.91857 2.09289 2.09624 2.08918 2.08781 2.08860 2.09098 2.08900 2.09087 1.90048 1.98596 1.89776 1.88103 1.95838 1.86957 1.86559 1.99921 1.91740 1.89245 1.90650 1.89222 1.84998 2.01682 1.89148 1.89761 1.90801 1.89767 1.84457 1.97413 1.92810 1.89371 1.87991 1.89442 1.89178 1.96083 1.91854 1.90612 1.90535 1.91249 1.85765 1.95254 1.94697 1.92538 1.88895 1.87531 1.87134 1.93668 1.94549 1.93810 1.88118 1.87795 1.88169 2.11815 1.94267 2.22227 0.00053 -3.12733 -1.03353 1.11964 3.13404 3.05319 -1.07682 0.93758 1.03690 -3.09311 -1.07871 -1.07770 1.06980 3.06678 1.08634 -3.04935 -1.05237 3.12850 -1.00719 0.98979 -3.10529 1.06917 -1.00234 0.96551 -1.14322 3.06845 -1.07903 3.09543 1.02391 -3.03433 1.12343 -0.90855 1.08984 -1.03558 -3.06756 -0.91858 -3.04401 1.20719 1.02745 -1.09134 3.11394 -1.11128 3.05311 0.97521 -3.11705 1.04734 -1.03057 1.18531 -1.94153 -2.96203 0.19431 -0.91723 2.23911 -1.03480 -3.13165 1.05307 1.09812 -0.99873 -3.09720 3.12624 1.02939 -1.06908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000025 0.002843 0.000728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.807699e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 26 10 4 5 6 11 7 12 13 8 14 15 10 16 17 9 18 19 20 21 22 23 24 25 1.4087 0.9959 1.2512 1.553 1.556 1.5638 1.1099 1.5461 1.1097 1.1106 1.5459 1.1073 1.1085 1.5115 1.103 1.1059 1.5445 1.1075 1.1093 1.1056 1.1048 1.1053 1.1065 1.1055 1.1064 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 10 4 4 4 5 5 6 3 3 3 7 7 12 3 3 3 8 8 14 3 3 3 10 10 16 4 4 4 9 9 18 5 5 5 20 20 21 7 7 7 23 23 24 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 26 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 10 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 6 6 108.8908 113.7775 108.7424 107.7761 112.2032 107.1223 106.8912 114.5369 109.862 108.4314 109.2315 108.4206 105.9998 115.5579 108.3698 108.7251 109.319 108.7343 105.683 113.097 110.469 108.5048 107.7209 108.5434 108.3926 112.3528 109.9209 109.207 109.1716 109.5776 106.4359 111.8736 111.5587 110.3182 108.2267 107.4441 107.2157 110.9675 111.4712 111.0476 107.7788 107.5969 107.8089 121.3682 111.2736 127.3526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D61 26 26 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 16 16 17 17 4 4 4 18 18 18 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 2 6 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 10 16 17 10 16 17 10 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 23 24 25 23 24 25 23 24 0.0326 -179.1621 -59.1682 64.1916 179.615 174.9893 -61.6509 53.7726 59.4587 -177.1815 -61.758 -61.769 61.2694 175.6823 62.2221 -174.7395 -60.3266 179.2304 -57.7312 56.6818 -177.9419 61.2346 -57.4563 55.3062 -65.5173 175.7918 -61.8404 177.3361 58.6452 -173.8461 64.371 -52.0487 62.4563 -59.3266 -175.7463 -52.6234 -174.4063 69.174 58.8783 -62.5217 178.4238 -63.6572 174.9427 55.8882 -178.578 60.022 -59.0325 67.95 -111.1849 -169.6796 11.1854 -52.5136 128.3514 -59.2598 -179.3996 60.3682 62.9489 -57.1909 -177.4231 179.154 59.0143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:9,8,7,5,4,6,3,10,1,2/CRV:8.3,10.1/rA:26OO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269660 0.000000 2.951245 3.536518 0.000000 4.350078 4.844471 1.546284 0.000000 3.500679 3.606507 1.545165 2.587905 0.000000 2.375746 2.439277 1.543742 2.537498 2.538822 0.000000 5.358120 6.082143 2.574795 1.530802 3.100632 3.922993 0.000000 4.541995 3.864041 2.589896 3.160455 1.522560 3.106352 3.761336 0.000000 6.690458 7.347265 3.915860 2.520829 4.528521 5.054179 1.521412 4.920535 0.000000 1.359201 1.222983 2.555941 3.906784 2.999149 1.514869 5.126072 3.647180 6.402960 0.000000 2.636728 3.914448 1.098616 2.146264 2.137929 2.152992 2.782835 3.492808 4.163672 2.785060 0.000000 4.935247 4.943632 2.182424 1.096652 2.882969 2.778450 2.162167 2.887908 2.762056 4.209362 3.063061 0.000000 4.448224 5.155740 2.160024 1.097906 3.514250 2.719630 2.149965 4.150350 2.712711 4.130856 2.462137 1.754389 0.000000 4.239443 4.637731 2.172789 2.838772 1.095947 3.485384 2.764916 2.141458 4.207603 3.975251 2.441177 3.263817 3.819405 0.000000 2.978945 3.095208 2.176113 3.524120 1.096733 2.773857 4.072236 2.138998 5.547305 2.633552 2.445501 3.883061 4.320930 1.737560 0.000000 3.294052 2.571202 2.190954 2.796839 2.844945 1.095738 4.246380 2.834716 5.221023 2.129219 3.074809 2.588931 3.073909 3.854844 3.208215 0.000000 2.628971 3.090701 2.183104 2.758284 3.494658 1.097017 4.182211 4.122787 5.121858 2.118420 2.490467 3.090784 2.481910 4.324219 3.762987 1.753001 0.000000 5.668781 6.174778 2.860389 2.172036 2.798528 4.284126 1.094649 3.266456 2.132919 5.351807 3.194639 2.506589 3.064883 2.221049 3.792314 4.498569 4.778996 0.000000 5.174088 6.283630 2.786486 2.165085 3.382424 4.199442 1.095896 4.384084 2.148477 5.226054 2.545704 3.069586 2.518384 2.911704 4.164083 4.761844 4.372458 1.766779 0.000000 5.297132 4.707908 2.869613 2.860625 2.178129 3.514217 3.322447 1.093437 4.226732 4.391355 3.843316 2.322545 3.873063 2.520466 3.064747 3.112886 4.379151 2.792812 4.156256 0.000000 4.342335 3.172180 2.891796 3.579996 2.180783 2.822723 4.505707 1.093357 5.605126 3.214913 3.859165 3.179860 4.406870 3.066952 2.504778 2.282435 3.844375 4.185147 5.141925 1.776500 0.000000 5.194513 4.423458 3.521095 4.137129 2.154165 4.088769 4.488456 1.095232 5.642173 4.377629 4.284616 3.893121 5.169769 2.439816 2.451947 3.845405 5.142184 3.785788 5.048040 1.764132 1.762736 0.000000 7.123468 7.457323 4.244650 2.780143 4.741705 5.219368 2.169440 4.790342 1.094733 6.633812 4.734148 2.570024 3.061879 4.537489 5.821341 5.154345 5.344241 2.489199 3.066783 3.920155 5.401326 5.503865 0.000000 7.460296 8.218307 4.725626 3.472197 5.149028 5.992943 2.160069 5.578000 1.094525 7.265499 4.851210 3.762057 3.722706 4.617649 6.134168 6.208352 6.107545 2.455988 2.476608 4.886205 6.379566 6.155832 1.772154 0.000000 6.752477 7.566494 4.208964 2.783734 5.122812 5.165961 2.169634 5.627632 1.094646 6.550207 4.334734 3.131277 2.520460 4.924538 6.086052 5.402017 4.998053 3.055156 2.504395 4.997256 6.189319 6.452783 1.774864 1.771720 0.000000 0.980951 2.392324 3.853485 5.299730 4.170427 3.251271 6.262469 5.148664 7.630422 1.949931 3.522678 5.856332 5.428767 4.881941 3.445174 4.057666 3.528972 6.502482 6.040005 6.005525 4.888620 5.666039 8.066589 8.369165 7.715354 0.000000 2.3257406 0.6206875 0.5531452 -9.88594 -9.88538 -9.88453 -9.87606 -9.87288 -1.03389 -0.94641 -0.75255 -0.70388 -0.67626 -0.63336 -0.57882 -0.56820 -0.53124 -0.49236 -0.43918 -0.43285 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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 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 -18.81005 -18.75957 -10.03213 -9.90382 -9.90186 -9.88594 -9.88538 -9.88453 -9.87606 -9.87288 -1.03389 -0.94641 -0.75255 -0.70388 -0.67626 -0.63336 -0.57882 -0.56820 -0.53124 -0.49236 -0.43918 -0.43285 -0.42144 -0.41188 -0.39242 -0.38365 -0.37117 -0.35696 -0.33834 -0.33625 -0.33336 -0.32934 -0.30630 -0.29662 -0.28673 -0.28137 -0.27487 -0.27173 -0.26880 -0.22566 -0.03791 0.03914 0.08062 0.09383 0.09660 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0.00535 -0.02776 0.00880 0.00036 -0.00008 -0.00073 0.00164 0.00017 0.00020 0.00028 0.00032 0.00017 0.00004 0.00662 0.00846 -0.01485 0.01464 0.02447 -0.03012 -0.05725 -0.07532 0.03514 -0.01110 -0.01863 0.03177 0.02878 -0.02457 -0.03308 0.00768 0.00453 -0.03470 0.02838 0.01205 0.08578 0.04676 -0.00187 0.03069 0.01063 -0.00715 0.00802 -0.00162 0.00983 -0.03472 -0.02541 1.34013 0.03117 0.35018 0.28341 -0.15124 0.40010 0.14737 0.24077 0.03022 -0.07267 0.30538 -0.26647 -0.18821 0.39967 -0.02775 -0.31057 0.07197 -0.05485 0.23758 -0.11558 -0.54967 0.01278 -0.25260 -0.01341 -0.14165 0.18656 0.00695 0.18727 -0.13688 -0.27573 -0.04566 0.05885 -0.26258 -0.36464 0.00504 0.43314 -0.59939 0.06017 0.24182 -0.18566 0.01950 -0.05413 -0.03566 0.12953 0.30036 -0.12894 -0.28100 0.10354 -0.02075 0.26157 0.03212 -0.12629 -0.73354 -0.87871 0.03403 1.34508 -0.64389 0.45096 0.69286 -0.62177 -0.10513 0.15098 -0.60491 0.43079 -0.31429 0.12849 0.09042 -0.13751 -0.07257 0.22545 -0.30316 0.34622 0.15662 -0.00389 0.05968 0.38595 -0.33006 -0.06969 0.19980 -0.35411 -0.37048 0.00160 0.04784 0.00787 0.03056 -0.05576 -0.02804 -0.01612 0.01821 -0.00203 -0.00121 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85944 0.95177 0.86545 1.13955 1.21033 1.12794 0.34160 0.43461 0.33502 1.13248 0.85920 0.97503 0.83460 1.15726 1.07214 1.17034 0.29335 0.32279 0.40005 1.17433 0.81412 0.72470 0.57113 0.84702 0.89046 0.88005 0.01097 0.03309 0.04239 1.17428 0.81417 0.72415 0.62685 0.86299 0.91972 0.88824 0.04688 0.20094 0.14784 1.17425 0.81422 0.72252 0.64183 0.92855 0.85682 0.89210 0.18938 0.05773 0.16650 1.17422 0.81411 0.72632 0.66133 0.84905 0.94457 0.90771 0.06403 0.23494 0.16118 1.17425 0.81426 0.72549 0.59311 0.86284 0.92460 0.89117 0.04415 0.20868 0.14774 1.17419 0.81437 0.72467 0.67732 0.92832 0.89476 0.90755 0.24149 0.17148 0.18824 1.17422 0.81432 0.72601 0.67553 0.88960 0.92157 0.91180 0.15827 0.22568 0.20535 1.17462 0.81385 0.81064 0.22807 0.91635 0.76285 0.77218 0.12866 0.12658 0.12386 0.51985 0.24981 0.51889 0.27975 0.51854 0.28796 0.52089 0.26200 0.52086 0.25847 0.51290 0.24620 0.51207 0.25103 0.52105 0.26434 0.51934 0.27518 0.51716 0.26291 0.51610 0.24474 0.51492 0.26755 0.51550 0.27154 0.51594 0.26498 0.51560 0.27340 0.47884 0.14212 -1.3531 1.0628 -1.0062 1.9932 -66.4442 -63.4201 -61.4660 5.3013 -5.6832 1.0389 -2.6674 0.3567 2.3107 5.3013 -5.6832 1.0389 28.8771 7.0837 -3.1398 10.0601 24.0039 -29.4563 16.2258 4.0338 -0.1734 -0.3637 -2074.9643 -518.1291 -234.5865 110.1169 -79.1592 4.5093 8.4031 -1.1022 -8.2207 -416.6788 -354.8041 -122.2443 -16.2890 -0.5918 14.0298 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 0 128.08440000000002 AuxInfo=1/0/N:9,8,7,5,4,6,3,10,1,2/CRV:8.3,10.1/rA:26OO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320588 0.000000 3.053446 3.522860 0.000000 4.420853 4.839919 1.552993 0.000000 3.673907 3.565921 1.555963 2.604098 0.000000 2.411304 2.478974 1.563752 2.533323 2.589454 0.000000 5.484821 6.097895 2.606966 1.546059 3.149383 3.949290 0.000000 4.713466 3.827838 2.624207 3.194815 1.545940 3.174409 3.823448 0.000000 6.799893 7.392094 3.970973 2.567516 4.612313 5.090139 1.544521 5.030032 0.000000 1.408721 1.251237 2.566040 3.903281 3.043301 1.511540 5.163251 3.697786 6.447357 0.000000 2.728767 3.901685 1.109902 2.167058 2.160969 2.164668 2.829310 3.539706 4.218888 2.795312 0.000000 5.006417 4.935383 2.194158 1.109720 2.891871 2.780533 2.179914 2.903525 2.828255 4.202713 3.091560 0.000000 4.472116 5.163162 2.176230 1.110639 3.542124 2.692682 2.170022 4.191217 2.737816 4.110733 2.490857 1.773256 0.000000 4.423408 4.606854 2.175565 2.845100 1.107298 3.529851 2.799858 2.179144 4.279786 4.026892 2.453504 3.269569 3.840475 0.000000 3.161014 3.032203 2.181138 3.541039 1.108549 2.820857 4.127807 2.172477 5.633963 2.680388 2.452615 3.897093 4.344628 1.765959 0.000000 3.332082 2.614613 2.206390 2.786200 2.889271 1.102964 4.265008 2.896483 5.256677 2.125134 3.090282 2.574969 3.039405 3.898046 3.255404 0.000000 2.604799 3.203107 2.183167 2.725716 3.528806 1.105944 4.158083 4.192136 5.096659 2.138020 2.464543 3.088742 2.413235 4.337463 3.797463 1.791483 0.000000 5.841601 6.189499 2.898942 2.187172 2.852907 4.331015 1.107518 3.325061 2.176154 5.411743 3.252790 2.511607 3.090507 2.267682 3.861843 4.534000 4.781467 0.000000 5.278819 6.276026 2.793860 2.179273 3.395247 4.210076 1.109284 4.419152 2.182718 5.245135 2.563617 3.093041 2.557185 2.901599 4.179094 4.770386 4.333088 1.775479 0.000000 5.452862 4.680648 2.906286 2.895453 2.210363 3.566720 3.384198 1.105562 4.341042 4.429212 3.897636 2.331331 3.910932 2.568026 3.108413 3.151541 4.430728 2.847659 4.200490 0.000000 4.481717 3.131999 2.928537 3.618823 2.205857 2.891793 4.571970 1.104829 5.717199 3.252726 3.903732 3.203224 4.446704 3.108225 2.531129 2.353274 3.932745 4.249516 5.183776 1.790811 0.000000 5.402870 4.393164 3.566325 4.181031 2.190465 4.173547 4.561094 1.105258 5.764107 4.454765 4.343718 3.916644 5.222127 2.494646 2.506265 3.923916 5.226536 3.854880 5.091236 1.782266 1.779065 0.000000 7.241962 7.516353 4.312488 2.827524 4.849334 5.262919 2.198415 4.925376 1.106512 6.686609 4.802085 2.637269 3.069699 4.640365 5.934637 5.195650 5.328671 2.547160 3.108964 4.058329 5.535695 5.655353 0.000000 7.608286 8.279312 4.799954 3.532968 5.253053 6.051144 2.203991 5.702319 1.105476 7.337548 4.930221 3.833173 3.768416 4.712557 6.245646 6.263241 6.100046 2.517098 2.535747 5.012648 6.506060 6.294447 1.787024 0.000000 6.810701 7.607583 4.256696 2.837443 5.198122 5.184056 2.199380 5.736104 1.106448 6.570981 4.373794 3.216632 2.550968 4.986004 6.156632 5.426532 4.951238 3.103981 2.544036 5.114672 6.300338 6.573112 1.785735 1.787314 0.000000 0.995879 2.385802 3.931928 5.363207 4.300459 3.274496 6.387428 5.269924 7.745745 1.970964 3.605728 5.910667 5.462425 5.036677 3.578424 4.074114 3.531076 6.664396 6.149776 6.119414 4.971091 5.823456 8.186458 8.525608 7.787487 0.000000 2.2148792 0.6130469 0.5375862 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4078 LenP2D= 14189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.21D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.960134254033 -464.079740377315 -0.119606123283 -464.192567181340 -0.112826804025 -463.236306865423 0.956260315917 -464.184808276388 -0.948501410965 -464.298714901109 -0.113906624721 -464.299477125795 -0.000762224686 -464.299687952460 -0.000210826665 -464.299699284190 -0.000011331730 -464.299878683767 -0.000179399577 -464.299878548337 0.000000135430 -464.299878838703 -0.000000290366 -464.299878930728 -0.000000092025 -464.299878944144 -0.000000013416 -464.299878944496 -0.000000000352 -464.299878944516 -0.000000000020 -464.299878944531 -0.000000000016 -464.299878945 17 4.624978889860e+02 -2.205172236569e+03 7.172663074144e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.32346816e-01 4.18133886e-01 -3.95869960e-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 25 26 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007610653 0.022583145 -0.021425244 0.034395809 -0.028238580 0.011409780 -0.000995247 -0.002001734 -0.000360525 0.007080831 -0.001538777 -0.005871169 -0.001970849 0.002006582 -0.002042800 0.002340521 0.002308722 0.000805289 0.001015356 -0.000310861 0.004457641 0.000023893 -0.004871634 0.000868290 -0.005210089 0.000899382 -0.001589641 -0.033498322 0.006021926 0.015019402 0.001373905 0.005491893 -0.004335567 -0.000904780 -0.005164942 0.006131260 -0.000300954 0.007247887 0.003123137 -0.005679316 0.000889818 -0.005027963 0.007200709 0.001855111 -0.003336625 0.001055595 -0.004695901 0.002300274 -0.002600941 0.007450250 0.000376332 0.001793563 -0.006949537 -0.004053291 0.002252327 0.003592759 -0.007051764 -0.006241443 -0.000733705 0.004654733 0.004828331 -0.000147537 0.005280804 0.000641684 -0.006595321 -0.002001867 -0.001526605 -0.003609812 0.006118838 -0.007409852 -0.000348734 -0.002689754 -0.001142022 0.006691947 0.003236661 0.011088548 -0.001832346 -0.003996230 0.034395809 0.008561256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.305764409473 -464.305831033930 -0.000066624456 -464.305828824800 0.000002209130 -464.305831810473 -0.000002985673 -464.305831851559 -0.000000041087 -464.305831898417 -0.000000046858 -464.305831898803 -0.000000000385 -464.305831898830 -0.000000000028 -464.305831898828 0.000000000002 -464.305831899 9 4.619155843838e+02 -2.190338413508e+03 7.102189193980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 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 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 -18.808428 -18.765452 -10.035999 -9.911676 -9.909985 -9.892297 -9.892163 -9.891309 -9.882723 -9.878967 -1.013349 -0.933128 -0.749538 -0.698534 -0.673295 -0.630535 -0.576672 -0.557628 -0.528408 -0.491332 -0.437530 -0.428047 -0.417187 -0.409112 -0.390220 -0.377025 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13239 0.85936 0.95517 0.88905 1.11723 1.18749 1.13500 0.34012 0.42994 0.37251 1.13254 0.85915 0.97774 0.84985 1.14653 1.07619 1.15117 0.30896 0.32287 0.40809 1.17438 0.81412 0.72480 0.58437 0.83749 0.88605 0.87249 0.02278 0.03977 0.04756 1.17431 0.81419 0.72305 0.63642 0.85650 0.91340 0.88193 0.04327 0.19630 0.14657 1.17430 0.81425 0.72128 0.65392 0.92346 0.84722 0.88429 0.18308 0.05619 0.16700 1.17424 0.81413 0.72592 0.66526 0.84195 0.94315 0.90297 0.05663 0.22696 0.15673 1.17430 0.81428 0.72371 0.61203 0.85261 0.91619 0.88408 0.04773 0.20007 0.15024 1.17424 0.81440 0.72318 0.68960 0.92144 0.88657 0.89885 0.23882 0.17446 0.19198 1.17426 0.81435 0.72436 0.69011 0.88109 0.91344 0.90468 0.16222 0.22503 0.20779 1.17473 0.81382 0.81199 0.26346 0.89944 0.75679 0.74897 0.12355 0.11098 0.13454 0.51512 0.26002 0.51363 0.28958 0.51357 0.29967 0.51591 0.27310 0.51541 0.26845 0.50934 0.25407 0.50765 0.25898 0.51565 0.27498 0.51389 0.28715 0.51231 0.27201 0.51124 0.25169 0.51073 0.27275 0.51079 0.27815 0.51117 0.27124 0.51084 0.27948 0.47412 0.14889 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.418264 -0.233084 -0.003810 -0.385961 -0.424969 -0.507941 -0.375228 -0.713541 -0.697345 0.161722 0.224854 0.196783 0.186760 0.210993 0.216140 0.236589 0.233377 0.209364 0.198955 0.215686 0.237073 0.216521 0.211060 0.217591 0.209686 0.376992 0.00000 -5.97634043e-01 3.81694221e-01 -2.79328304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5190 0.9702 -0.7100 1.9372 -66.2737 -64.2632 -61.6092 5.0820 -4.8001 1.0778 -2.2250 -0.2145 2.4395 5.0820 -4.8001 1.0778 28.8823 4.8084 -1.7574 8.0899 24.7362 -25.4677 15.8592 3.5883 0.4867 -0.3517 -2080.9459 -555.0448 -231.3643 112.7065 -68.7046 -0.2159 8.1241 4.6779 -9.3321 -433.9361 -361.6055 -128.3671 -16.6891 0.6092 12.7679 0 -464.3058319 3.316E-9 5.053E-5 -1.654208,-0.1594772,1.8136852,3.7783795,-3.5687293,0.8012908 C01 [X(C8H16O2)] -0.597634 0.3816942 -0.2793283 @ 0.000000789 -0.000118969 0.000102701 0.000103946 -0.000080657 0.000040166 0.000005823 0.000003120 0.000016781 -0.000023020 0.000009438 0.000001878 0.000008902 -0.000026646 -0.000023117 0.000058534 -0.000040603 0.000009804 -0.000023309 0.000014651 0.000020444 -0.000000728 -0.000003644 0.000010115 0.000011461 -0.000013720 -0.000012799 -0.000191294 0.000268053 -0.000176869 0.000001427 -0.000015475 0.000003841 0.000006086 0.000010070 -0.000003947 -0.000004013 -0.000015533 -0.000009322 0.000026392 -0.000005452 0.000019957 -0.000011863 -0.000008408 0.000017969 -0.000000538 0.000022703 -0.000017918 -0.000014324 0.000001079 -0.000008845 -0.000005406 0.000008138 0.000013392 -0.000010313 -0.000018734 -0.000000901 0.000015646 0.000007634 0.000000943 -0.000002540 0.000010821 -0.000005897 0.000001588 0.000017810 0.000015871 0.000007086 0.000003353 -0.000010866 0.000019801 -0.000005363 0.000006892 0.000002908 -0.000014771 -0.000006589 0.000016956 -0.000008896 -0.000003684 128.08440000000002 AuxInfo=1/0/N:9,8,7,5,4,6,3,10,1,2/CRV:8.3,10.1/rA:26OO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000038755 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,8,7,5,4,6,3,10,1,2/CRV:8.3,10.1/rA:26OO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22427.inp" -scrdir="/scratch/" chk=000038755-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000038755 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 (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| 0.000272 0.000053 0.020627 0.005875 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.027565e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.8980973658 132 304 132 40 40 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 26 26 26 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 0 128.08440000000002 AuxInfo=1/0/N:9,8,7,5,4,6,3,10,1,2/CRV:8.3,10.1/rA:26OO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320588 0.000000 3.053446 3.522860 0.000000 4.420853 4.839918 1.552993 0.000000 3.673907 3.565920 1.555963 2.604098 0.000000 2.411305 2.478974 1.563752 2.533323 2.589454 0.000000 5.484821 6.097895 2.606965 1.546059 3.149383 3.949289 0.000000 4.713466 3.827838 2.624207 3.194815 1.545940 3.174409 3.823448 0.000000 6.799893 7.392094 3.970972 2.567516 4.612312 5.090138 1.544521 5.030032 0.000000 1.408721 1.251237 2.566040 3.903281 3.043301 1.511541 5.163251 3.697786 6.447357 0.000000 2.728767 3.901685 1.109903 2.167058 2.160969 2.164669 2.829310 3.539706 4.218888 2.795312 0.000000 5.006418 4.935383 2.194158 1.109720 2.891871 2.780533 2.179915 2.903526 2.828254 4.202713 3.091560 0.000000 4.472116 5.163161 2.176230 1.110640 3.542124 2.692682 2.170023 4.191217 2.737816 4.110733 2.490858 1.773256 0.000000 4.423408 4.606854 2.175565 2.845100 1.107298 3.529851 2.799858 2.179144 4.279787 4.026892 2.453504 3.269569 3.840476 0.000000 3.161015 3.032203 2.181139 3.541039 1.108549 2.820857 4.127807 2.172477 5.633963 2.680388 2.452615 3.897093 4.344629 1.765958 0.000000 3.332082 2.614613 2.206389 2.786199 2.889270 1.102964 4.265008 2.896483 5.256677 2.125134 3.090282 2.574969 3.039405 3.898045 3.255404 0.000000 2.604800 3.203107 2.183166 2.725715 3.528805 1.105944 4.158082 4.192136 5.096658 2.138020 2.464542 3.088741 2.413234 4.337463 3.797463 1.791483 0.000000 5.841601 6.189499 2.898942 2.187172 2.852907 4.331015 1.107518 3.325061 2.176154 5.411743 3.252790 2.511607 3.090507 2.267682 3.861843 4.533999 4.781466 0.000000 5.278820 6.276026 2.793860 2.179273 3.395247 4.210076 1.109284 4.419153 2.182718 5.245135 2.563617 3.093041 2.557185 2.901599 4.179095 4.770386 4.333087 1.775480 0.000000 5.452862 4.680648 2.906285 2.895453 2.210363 3.566720 3.384198 1.105563 4.341042 4.429212 3.897636 2.331331 3.910932 2.568026 3.108413 3.151540 4.430728 2.847658 4.200490 0.000000 4.481717 3.131998 2.928536 3.618822 2.205856 2.891792 4.571970 1.104829 5.717199 3.252726 3.903732 3.203224 4.446704 3.108225 2.531128 2.353274 3.932745 4.249516 5.183776 1.790812 0.000000 5.402870 4.393164 3.566325 4.181030 2.190464 4.173546 4.561093 1.105257 5.764106 4.454765 4.343717 3.916644 5.222127 2.494645 2.506264 3.923915 5.226536 3.854879 5.091236 1.782265 1.779065 0.000000 7.241962 7.516353 4.312487 2.827524 4.849334 5.262919 2.198415 4.925376 1.106512 6.686609 4.802085 2.637268 3.069699 4.640365 5.934637 5.195650 5.328670 2.547160 3.108964 4.058329 5.535695 5.655353 0.000000 7.608286 8.279312 4.799954 3.532968 5.253053 6.051144 2.203991 5.702319 1.105477 7.337548 4.930221 3.833172 3.768416 4.712557 6.245646 6.263240 6.100045 2.517098 2.535747 5.012647 6.506059 6.294446 1.787024 0.000000 6.810702 7.607583 4.256696 2.837444 5.198122 5.184057 2.199380 5.736104 1.106448 6.570981 4.373794 3.216632 2.550969 4.986005 6.156633 5.426532 4.951237 3.103981 2.544036 5.114672 6.300338 6.573112 1.785735 1.787314 0.000000 0.995878 2.385802 3.931929 5.363206 4.300459 3.274497 6.387427 5.269924 7.745744 1.970964 3.605728 5.910668 5.462424 5.036677 3.578425 4.074115 3.531076 6.664395 6.149776 6.119414 4.971091 5.823457 8.186458 8.525608 7.787488 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:9,8,7,5,4,6,3,10,1,2/CRV:8.3,10.1/rA:26OO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2148793 0.6130469 0.5375863 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= 4278 NPrTT= 21168 LenC2= 4078 LenP2D= 14189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.21D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.980780399350 -464.092669157781 -0.111888758430 -464.177907073549 -0.085237915769 -463.384890267993 0.793016805556 -464.222227616159 -0.837337348166 -464.302218507075 -0.079990890916 -464.305255886075 -0.003037379000 -464.305652668887 -0.000396782812 -464.305676058201 -0.000023389314 -464.305825890663 -0.000149832462 -464.305825359993 0.000000530670 -464.305826098472 -0.000000738479 -464.305826122696 -0.000000024224 -464.305826135907 -0.000000013211 -464.305826137020 -0.000000001113 -464.305826137048 -0.000000000028 -464.305826137040 0.000000000008 -464.305826137 17 4.619156371779e+02 -2.190338531661e+03 7.102189709803e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714849. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 9.27D+01 2.99D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 2.74D+01 1.34D+00. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 7.29D-02 4.28D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 1.49D-05 3.63D-04. 31 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 6.61D-10 2.65D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 2.03D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 346 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.484 3.386 87.862 1.699 -3.044 79.222 153.900 12.936 150.551 -1.637 -14.944 135.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT768.500S Fri May 5 22:37:22 2017 -18.80843 -18.76545 -10.03600 -9.91168 -9.90998 -9.89230 -9.89216 -9.89131 -9.88272 -9.87897 -1.01335 -0.93313 -0.74954 -0.69853 -0.67329 -0.63053 -0.57667 -0.55763 -0.52841 -0.49133 -0.43753 -0.42805 -0.41719 -0.40911 -0.39022 -0.37702 -0.36792 -0.35427 -0.33970 -0.33710 -0.33546 -0.32926 -0.30591 -0.29771 -0.28830 -0.27944 -0.27592 -0.27136 -0.27014 -0.22869 -0.05157 0.03698 0.07679 0.08974 0.09197 0.10658 0.11737 0.12989 0.13551 0.13892 0.14450 0.14915 0.15201 0.16626 0.17524 0.17893 0.18154 0.18648 0.19730 0.20222 0.21448 0.21757 0.22675 0.24395 0.24803 0.25761 0.26218 0.28217 0.28807 0.30952 0.32293 0.32617 0.33495 0.33925 0.36296 0.36683 0.39581 0.40983 0.42524 0.42917 0.44103 0.45911 0.46702 0.48552 0.49484 0.51966 0.53640 0.55834 0.58784 0.60472 0.64654 0.68768 0.71655 0.74403 0.78284 0.81641 0.83555 0.86984 0.90550 0.91692 0.96024 0.98180 0.99197 1.00517 1.03219 1.05720 1.08218 1.08377 1.09172 1.11086 1.11993 1.14200 1.17395 1.18698 1.19511 1.25441 1.27430 1.30924 1.37625 1.48565 1.62593 1.68995 22.39819 22.51526 22.56212 22.61823 22.64141 22.66342 22.67126 22.68299 41.45497 41.53309 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.418264 -0.233092 -0.003724 -0.385957 -0.424894 -0.508017 -0.375251 -0.713590 -0.697329 0.161743 0.224831 0.196774 0.186755 0.210978 0.216116 0.236596 0.233391 0.209366 0.198957 0.215693 0.237076 0.216526 0.211055 0.217588 0.209683 0.376989 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.041275 -0.233092 0.221107 -0.002428 0.002200 -0.038030 0.033073 -0.044294 -0.059003 0.161743 0.00000 -5.92031375e-01 -3.84379603e-01 2.87395509e-01 1.10483546e+02 3.38646557e+00 8.78618715e+01 1.69945479e+00 -3.04413774e+00 7.92221596e+01 -8.7749 -0.0010 -0.0007 0.0008 6.6085 13.5401 29.8851 46.0995 61.2109 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 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 29.4901 45.7882 60.7437 68.7916 109.3999 142.5593 188.3177 230.7531 241.1006 264.9627 301.5280 347.6519 399.4832 454.2901 520.5087 550.3615 603.9330 680.3575 735.1870 774.2495 782.8356 829.7012 868.4405 894.6117 940.5353 970.1284 988.1464 1021.0146 1047.0891 1051.9340 1092.7166 1129.3975 1144.5735 1152.9689 1191.6534 1227.6119 1254.3121 1270.1441 1285.4994 1292.2476 1305.6096 1328.7175 1336.2206 1356.3176 1362.0761 1387.0805 1396.4942 1447.6095 1466.8516 1472.8802 1476.9317 1480.4714 1484.7498 1490.3979 1493.5741 1663.2709 2955.8629 2970.6827 2971.7329 2972.0056 2982.7129 2986.9498 3003.5825 3012.1980 3025.9303 3031.5179 3068.8183 3072.1574 3073.6092 3081.5104 3088.9446 3511.7826 6.2443 4.1567 2.0710 2.2383 3.7443 1.8453 2.8202 1.1986 1.4031 2.3446 2.6275 2.6379 2.4265 2.6741 2.3409 3.3142 1.3370 2.9253 1.1615 1.4078 1.9071 3.7384 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