Gaussian 09 GINC-KIMIK2027 CBGUSER 000119579 EM64L-G09RevD.01 25-Aug-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 256.0795999999999 0 1 AuxInfo=1/0/N:14,12,18,13,11,16,17,15,8,10,2,4,7,5,9,3,6,1/CRV:3.3,6.3,7.3,8.3,10.1,13.1,15.1,17.1/rA:28OOOOOO1O1OO1O1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s1;s1;s2s11;s12;s3s6s11;s4s7s12;s5s9s13;s8s10s14;s11;s12;s13;s14;s14;s2;s3;s4;s5;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18979.inp" -scrdir="/scratch/" chk=000119579.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 000119579 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 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 11 12 13 24 15 25 16 26 17 27 15 16 18 28 17 18 13 15 19 14 16 20 17 21 18 22 23 1.4225 1.4207 1.417 0.9727 1.3577 0.981 1.3581 0.981 1.3555 0.981 1.2241 1.224 1.3582 0.9811 1.2252 1.2217 1.5295 1.5191 1.098 1.5279 1.5155 1.0977 1.5207 1.0956 1.511 1.0964 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 15 16 17 18 1 1 1 13 13 15 1 1 1 14 14 16 2 2 2 11 11 17 12 12 12 18 18 22 3 3 6 4 4 7 5 5 9 8 8 10 1 2 3 4 5 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 24 25 26 27 28 13 15 19 15 19 19 14 16 20 16 20 20 11 17 21 17 21 21 18 22 23 22 23 23 6 11 11 7 12 12 9 13 13 10 14 14 111.4866 107.7766 111.8859 111.8787 111.9351 111.869 108.2822 107.7923 110.3397 113.7887 108.9486 107.6774 108.3696 108.0822 111.3694 111.0404 111.1671 106.7827 108.906 111.4997 106.2989 112.2823 110.4918 107.1891 112.0501 109.1821 111.4064 108.6128 107.349 108.121 122.9398 112.2589 124.7888 122.9811 112.2237 124.7882 122.9558 113.59 123.4378 123.6738 109.9937 126.3296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 24 24 24 25 25 26 26 27 27 28 28 1 1 1 15 15 15 19 19 19 1 1 13 13 19 19 1 1 1 16 16 16 20 20 20 1 1 14 14 20 20 2 2 11 11 21 21 12 12 22 22 23 23 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 15 19 14 16 20 11 17 21 6 11 7 12 9 13 10 14 2 17 21 2 17 21 2 17 21 3 6 3 6 3 6 18 22 23 18 22 23 18 22 23 4 7 4 7 4 7 5 9 5 9 5 9 8 10 8 10 8 10 150.0157 -86.4684 30.8595 -92.0757 147.5013 30.5056 -57.3767 67.0726 -176.4334 0.4504 179.2187 0.404 179.4819 0.2707 178.8424 0.2116 179.6261 66.0739 -57.913 -177.5227 -53.7494 -177.7363 62.654 -173.8956 62.1176 -57.4922 177.3764 -3.8823 -62.5235 116.2177 58.3368 -122.9219 -60.8678 178.7669 59.4204 57.6967 -62.6687 177.9848 176.428 56.0627 -63.2838 -175.8962 3.1619 65.3662 -115.5757 -55.9733 123.0848 178.1004 -3.3358 -59.3682 119.1955 62.1501 -119.2861 -150.9068 28.4884 -30.211 149.1842 86.4715 -94.1333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7468 LenP2D= 24796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.59D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00197 0.00347 0.00461 0.00598 0.00639 0.00722 0.01180 0.02054 0.02196 0.02256 0.02331 0.02839 0.03075 0.03784 0.03894 0.04167 0.04502 0.05146 0.05266 0.05402 0.05469 0.05592 0.05830 0.06036 0.07818 0.08095 0.08561 0.09026 0.12881 0.13857 0.15254 0.16006 0.16064 0.16175 0.17129 0.18330 0.18978 0.19603 0.19863 0.20607 0.21810 0.22559 0.22834 0.24526 0.24817 0.25113 0.25544 0.25720 0.26237 0.27513 0.29200 0.30439 0.30628 0.30901 0.31856 0.33123 0.33965 0.34108 0.34151 0.34308 0.34516 0.38390 0.41935 0.42961 0.45370 0.47513 0.50889 0.51155 0.51204 0.51237 0.52663 0.53283 0.53497 0.89995 0.92428 0.92614 0.93459 RFO step: Lambda=-1.07197407D-08. 1 2 3 0.00260345 0.00000710 0.00000000 0.00000500 0.00000003 0.00000003 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 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.75002 2.76808 2.73169 1.87815 2.63389 1.88063 2.65692 1.87934 2.63750 1.88145 2.35674 2.34258 2.65092 1.88145 2.35147 2.35770 2.94129 2.89660 2.09597 2.93448 2.89985 2.09473 2.90481 2.08293 2.87005 2.08681 2.08089 2.06457 1.89449 1.92282 1.90725 1.90632 1.91628 1.82376 1.97445 1.95335 1.92322 1.89402 1.89303 1.99015 1.83658 1.91004 1.96500 1.88058 1.87839 1.95477 1.92757 1.86260 1.90563 1.89050 1.92206 1.95850 1.86982 1.93330 1.89524 1.91579 1.88900 2.15526 1.91494 2.21238 2.15160 1.89745 2.23296 2.15870 1.95096 2.17352 2.14016 1.93302 2.20998 3.10572 -1.08528 1.05959 -0.84719 -3.00896 1.26025 -1.49781 0.63021 2.71929 -0.06870 3.10830 0.03583 3.12918 -0.07023 3.07254 0.03032 -3.10446 1.29186 -0.84867 -2.94186 -0.83439 -2.97493 1.21507 -2.90475 1.23790 -0.85529 -3.07363 0.10483 -1.03937 2.13908 1.03159 -2.07314 -0.89347 -2.97202 1.25441 1.19737 -0.88118 -2.93794 -3.01726 1.18737 -0.86939 3.11048 -0.08225 0.93284 -2.25990 -1.13700 1.95346 3.08230 -0.05810 -1.04416 2.09863 1.02948 -2.11093 2.15347 -0.98098 -2.06615 1.08259 -0.00424 -3.13868 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00003 0.00004 0.00001 0.00004 -0.00001 0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00022 0.00000 -0.00005 -0.00004 0.00000 -0.00003 -0.00005 -0.00001 0.00006 -0.00002 -0.00002 0.00000 -0.00015 0.00007 0.00013 0.00010 -0.00015 -0.00025 0.00013 0.00003 -0.00005 0.00006 0.00009 -0.00027 0.00003 0.00016 -0.00004 -0.00017 0.00008 0.00028 -0.00009 -0.00006 -0.00031 -0.00005 -0.00017 0.00017 0.00013 0.00025 -0.00003 -0.00005 0.00008 0.00003 -0.00013 0.00012 -0.00007 0.00026 -0.00019 -0.00001 0.00009 -0.00008 0.00142 0.00125 0.00126 -0.00041 -0.00008 -0.00034 -0.00135 -0.00114 -0.00126 -0.00004 -0.00017 0.00012 0.00043 0.00058 0.00075 0.00092 0.00118 0.00065 0.00070 0.00066 0.00058 0.00063 0.00060 0.00061 0.00066 0.00062 -0.00059 -0.00073 -0.00053 -0.00066 -0.00049 -0.00063 0.00003 0.00004 -0.00014 -0.00013 -0.00012 -0.00030 -0.00006 -0.00006 -0.00024 0.00216 0.00248 0.00235 0.00267 0.00236 0.00268 -0.00084 -0.00067 -0.00081 -0.00064 -0.00079 -0.00062 -0.00595 -0.00568 -0.00608 -0.00581 -0.00560 -0.00533 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00006 0.00000 -0.00009 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00006 0.00003 -0.00002 0.00008 -0.00003 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00005 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00006 -0.00004 0.00003 0.00004 -0.00008 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00006 0.00004 0.00001 -0.00095 -0.00095 -0.00096 -0.00009 0.00001 0.00005 0.00024 -0.00008 0.00006 -0.00020 -0.00009 0.00003 0.00006 0.00008 0.00001 0.00004 0.00006 0.00001 0.00005 0.00007 -0.00005 0.00006 0.00003 0.00015 0.00001 0.00013 -0.00013 -0.00014 -0.00014 -0.00008 -0.00008 -0.00008 -0.00009 -0.00010 -0.00010 0.00008 0.00028 0.00004 0.00024 0.00009 0.00029 -0.00031 -0.00017 -0.00031 -0.00017 -0.00033 -0.00019 -0.00013 -0.00001 -0.00013 -0.00001 -0.00013 -0.00001 0.00007 -0.00003 0.00005 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00012 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00006 -0.00002 0.00002 -0.00001 -0.00002 0.00022 0.00004 -0.00006 -0.00006 0.00001 -0.00001 -0.00007 0.00000 0.00004 -0.00001 -0.00001 0.00006 -0.00011 0.00004 0.00021 0.00007 -0.00019 -0.00025 0.00011 0.00003 -0.00004 0.00010 0.00007 -0.00028 -0.00001 0.00018 -0.00003 -0.00021 0.00012 0.00029 -0.00011 -0.00007 -0.00032 -0.00005 -0.00016 0.00018 0.00012 0.00025 -0.00003 -0.00003 0.00006 0.00001 -0.00007 0.00008 -0.00004 0.00030 -0.00026 0.00000 0.00006 -0.00006 0.00141 0.00128 0.00124 -0.00035 -0.00004 -0.00033 -0.00229 -0.00209 -0.00222 -0.00013 -0.00016 0.00017 0.00067 0.00050 0.00081 0.00072 0.00109 0.00067 0.00075 0.00074 0.00059 0.00067 0.00066 0.00062 0.00070 0.00069 -0.00064 -0.00067 -0.00049 -0.00052 -0.00048 -0.00050 -0.00010 -0.00010 -0.00028 -0.00020 -0.00020 -0.00038 -0.00015 -0.00015 -0.00034 0.00224 0.00276 0.00239 0.00291 0.00245 0.00297 -0.00114 -0.00083 -0.00112 -0.00081 -0.00112 -0.00081 -0.00607 -0.00568 -0.00621 -0.00582 -0.00574 -0.00535 2.75009 2.76804 2.73174 1.87817 2.63390 1.88062 2.65691 1.87934 2.63738 1.88145 2.35673 2.34258 2.65091 1.88142 2.35153 2.35768 2.94132 2.89658 2.09595 2.93470 2.89989 2.09468 2.90475 2.08294 2.87004 2.08674 2.08089 2.06461 1.89447 1.92281 1.90731 1.90621 1.91633 1.82397 1.97453 1.95317 1.92297 1.89413 1.89306 1.99011 1.83669 1.91011 1.96472 1.88057 1.87857 1.95474 1.92737 1.86273 1.90592 1.89039 1.92199 1.95819 1.86977 1.93314 1.89542 1.91591 1.88925 2.15523 1.91491 2.21244 2.15161 1.89739 2.23304 2.15867 1.95126 2.17325 2.14016 1.93309 2.20992 3.10713 -1.08399 1.06083 -0.84753 -3.00900 1.25992 -1.50010 0.62812 2.71706 -0.06883 3.10814 0.03600 3.12984 -0.06973 3.07335 0.03104 -3.10337 1.29253 -0.84792 -2.94112 -0.83380 -2.97426 1.21572 -2.90413 1.23860 -0.85460 -3.07427 0.10416 -1.03987 2.13857 1.03112 -2.07364 -0.89357 -2.97212 1.25413 1.19717 -0.88139 -2.93832 -3.01742 1.18721 -0.86972 3.11272 -0.07950 0.93523 -2.25699 -1.13455 1.95643 3.08116 -0.05894 -1.04528 2.09781 1.02836 -2.11174 2.14739 -0.98666 -2.07237 1.07676 -0.00997 3.13915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.012439 0.002603 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.283082e-08 Optimization completed on the basis of negligible forces. -- 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 R27 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 11 12 13 24 15 25 16 26 17 27 15 16 18 28 17 18 13 15 19 14 16 20 17 21 18 22 23 1.4552 1.4648 1.4455 0.9939 1.3938 0.9952 1.406 0.9945 1.3957 0.9956 1.2471 1.2396 1.4028 0.9956 1.2443 1.2476 1.5565 1.5328 1.1091 1.5529 1.5345 1.1085 1.5372 1.1022 1.5188 1.1043 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 15 16 17 18 1 1 1 13 13 15 1 1 1 14 14 16 2 2 2 11 11 17 12 12 12 18 18 22 3 3 6 4 4 7 5 5 9 8 8 10 1 2 3 4 5 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 24 25 26 27 28 13 15 19 15 19 19 14 16 20 16 20 20 11 17 21 17 21 21 18 22 23 22 23 23 6 11 11 7 12 12 9 13 13 10 14 14 118.2912 108.546 110.1693 109.2775 109.2242 109.795 104.4935 113.1279 111.919 110.1924 108.5192 108.4624 114.027 105.2285 109.437 112.5864 107.7491 107.6238 112.0 110.4419 106.7193 109.1848 108.3175 110.1262 112.214 107.1327 110.77 108.5894 109.7667 108.2316 123.4871 109.7178 126.7599 123.2778 108.716 127.9392 123.6847 111.7818 124.5334 122.6222 110.754 126.6225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 24 24 24 25 25 26 26 27 27 28 28 1 1 1 15 15 15 19 19 19 1 1 13 13 19 19 1 1 1 16 16 16 20 20 20 1 1 14 14 20 20 2 2 11 11 21 21 12 12 22 22 23 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 13 15 19 14 16 20 11 17 21 6 11 7 12 9 13 10 14 2 17 21 2 17 21 2 17 21 3 6 3 6 3 6 18 22 23 18 22 23 18 22 23 4 7 4 7 4 7 5 9 5 9 5 9 8 10 8 10 8 177.9448 -62.1819 60.7098 -48.5401 -172.4006 72.2072 -85.8182 36.1086 155.8036 -3.9364 178.0926 2.0527 179.2887 -4.0237 176.0438 1.7372 -177.8726 74.0183 -48.6254 -168.5563 -47.8072 -170.4508 69.6183 -166.43 70.9264 -49.0046 -176.106 6.0061 -59.5517 122.5605 59.1059 -118.7819 -51.192 -170.2844 71.8722 68.6044 -50.488 -168.3314 -172.8764 68.0312 -49.8122 178.2173 -4.7127 53.4475 -129.4825 -65.1451 111.9248 176.6028 -3.3291 -59.8258 120.2424 58.9846 -120.9472 123.3845 -56.206 -118.3818 62.0277 -0.2428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 256.0795999999999 AuxInfo=1/0/N:14,12,18,13,11,16,17,15,8,10,2,4,7,5,9,3,6,1/CRV:3.3,6.3,7.3,8.3,10.1,13.1,15.1,17.1/rA:28OOOOOO1O1OO1O1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s1;s1;s2s11;s12;s3s6s11;s4s7s12;s5s9s13;s8s10s14;s11;s12;s13;s14;s14;s2;s3;s4;s5;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.842816 0.000000 3.592329 3.421632 0.000000 3.590764 6.354071 6.119863 0.000000 3.415706 3.636512 4.736517 6.285708 0.000000 2.676246 3.459941 2.269217 4.545170 5.388404 0.000000 2.677936 4.885434 5.595525 2.269942 5.874259 3.688557 0.000000 4.227853 6.397353 7.444350 4.148950 4.525482 6.734210 4.547265 0.000000 3.467222 2.732110 5.406578 6.644826 2.268296 5.512017 5.487065 4.910400 0.000000 2.753111 4.497801 6.257299 4.047385 3.829579 5.340294 3.251800 2.275318 3.312218 0.000000 1.422480 2.398337 2.390291 4.648206 2.956463 2.434787 3.983737 5.165978 3.487875 3.893692 0.000000 1.420748 4.245812 4.229636 2.387076 4.032795 3.187220 2.431364 3.645611 4.547298 2.900179 2.349997 0.000000 2.393324 1.417029 2.989855 5.942785 2.408244 3.499601 4.943536 5.662856 2.422203 4.142154 1.529542 3.612823 0.000000 2.391871 4.956537 5.234583 2.960416 3.538567 4.616664 3.451419 2.351867 4.382630 2.441916 3.140985 1.527857 4.072743 0.000000 2.377330 2.879761 1.357697 4.934874 4.387603 1.224146 4.243506 6.424223 4.791066 5.117057 1.519098 3.065661 2.553744 4.249499 0.000000 2.377338 5.055854 5.250895 1.358141 5.380899 3.610256 1.224015 3.944972 5.472915 3.148171 3.586409 1.515470 4.769454 2.508703 3.964102 0.000000 2.880948 2.429014 4.400422 6.195970 1.355450 4.788119 5.304946 4.845482 1.225199 3.487638 2.532984 3.910168 1.520724 3.811888 3.900478 5.080241 0.000000 2.899491 5.104105 6.242874 3.555489 3.740938 5.462615 3.504830 1.358172 3.945115 1.221667 3.920765 2.520120 4.446212 1.511040 5.166238 2.968218 3.807995 0.000000 2.077178 3.338268 2.625808 4.703377 2.669733 3.123384 4.551354 4.974755 3.902921 4.181870 1.097951 2.423689 2.153053 2.846262 2.127461 3.878017 2.785058 3.898164 0.000000 2.088052 4.648020 3.748908 2.590482 4.438658 2.887395 3.110171 4.463219 5.282718 3.976474 2.439105 1.097685 3.915947 2.179548 2.752842 2.112395 4.458026 3.475402 2.259945 0.000000 3.348674 2.019829 2.743691 6.791821 2.668565 3.939385 5.934315 6.515158 3.088084 5.165185 2.170968 4.440204 1.095595 4.856185 2.838069 5.687982 2.120774 5.368642 2.477346 4.539552 0.000000 3.337411 6.006419 5.918120 2.675269 4.445865 5.245651 3.864104 2.413260 5.447081 3.238143 4.045708 2.153416 5.100702 1.096384 4.977792 2.764689 4.865998 2.131392 3.613886 2.480991 5.820205 0.000000 2.664166 4.796273 4.952604 3.961214 2.699597 4.830713 4.371527 2.802196 4.037879 2.960629 2.931531 2.179604 3.677246 1.093811 4.193186 3.467469 3.288309 2.113141 2.358001 2.558505 4.290852 1.773265 0.000000 2.443663 0.972687 3.935701 5.779238 3.893639 3.392974 4.113845 5.903850 2.705597 3.847379 2.527641 3.853799 1.948260 4.612066 3.080601 4.437636 2.645333 4.587456 3.549558 4.424665 2.827422 5.657008 4.651802 0.000000 4.321767 4.090822 0.981041 6.533791 5.716489 2.391905 6.007966 8.264023 6.292192 7.048560 3.263316 4.883645 3.881077 6.013662 1.949046 5.731697 5.335456 7.051598 3.537482 4.311124 3.622228 6.629482 5.815357 4.568158 0.000000 4.320867 6.974128 6.862410 0.981015 7.153695 5.088987 2.392860 4.711024 7.320741 4.562983 5.456045 3.259869 6.708095 3.846716 5.641567 1.949340 6.973611 4.208927 5.610589 3.500519 7.596457 3.547816 4.885607 6.318811 7.202350 0.000000 4.085202 4.371205 5.715690 6.692051 0.981007 6.268599 6.333241 4.276881 2.391329 3.838525 3.848583 4.591437 3.276793 3.821566 5.319201 5.849218 1.947578 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41.54027 41.55988 41.57185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83240 -18.82933 -18.82533 -18.82334 -18.79468 -18.78059 -18.77509 -18.77144 -18.77017 -18.76921 -10.05130 -10.04731 -10.04683 -10.04473 -9.99532 -9.99314 -9.98783 -9.93577 -1.05593 -1.05342 -1.04939 -1.04651 -1.00490 -0.97086 -0.96456 -0.96068 -0.95657 -0.95269 -0.77303 -0.73038 -0.67772 -0.66735 -0.60499 -0.59395 -0.58361 -0.55590 -0.51170 -0.50621 -0.49739 -0.47953 -0.45780 -0.44683 -0.44229 -0.43340 -0.42732 -0.42054 -0.42034 -0.41722 -0.40774 -0.39973 -0.38945 -0.37886 -0.36798 -0.35704 -0.35273 -0.34775 -0.34056 -0.30959 -0.29820 -0.29635 -0.29522 -0.29249 -0.28599 -0.25536 -0.24841 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6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S 1.13229 0.85938 0.93754 0.92901 0.96373 1.33231 1.15716 0.15211 0.43978 0.32665 1.13227 0.85950 0.94506 0.89742 1.14728 1.33111 0.99236 0.35946 0.50479 0.22833 1.13227 0.85946 0.94947 0.87036 1.09705 1.15275 1.23125 0.29690 0.35632 0.45700 1.13226 0.85947 0.94830 0.86856 1.08687 1.18226 1.21489 0.29035 0.40707 0.42267 1.13225 0.85948 0.94661 0.87150 1.21425 1.12626 1.14562 0.44622 0.33546 0.34282 1.13251 0.85916 0.97869 0.84332 1.20161 1.14044 1.04659 0.39339 0.26824 0.31859 1.13253 0.85912 0.98168 0.84080 1.21709 1.09934 1.06596 0.40845 0.37372 0.18807 1.13230 0.85942 0.95259 0.86576 1.11398 1.15174 1.21135 0.32349 0.36780 0.41963 1.13252 0.85913 0.98011 0.84290 1.05878 1.17321 1.15228 0.35211 0.33381 0.29111 1.13251 0.85913 0.97821 0.84854 1.17978 1.14184 1.06821 0.38335 0.37919 0.20609 1.17432 0.81392 0.74674 0.56445 0.79442 0.89523 0.91751 -0.01183 0.06232 0.16370 1.17432 0.81397 0.74690 0.56673 0.81822 0.90660 0.87587 0.01688 0.06721 0.09869 1.17432 0.81397 0.74455 0.57156 0.94883 0.86475 0.78921 0.19524 0.03802 0.05734 1.17417 0.81412 0.72771 0.65034 0.94222 0.87393 0.90421 0.18582 0.10385 0.15457 1.17457 0.81387 0.81067 0.18436 0.79194 0.91568 0.76040 0.10803 0.13458 0.13896 1.17454 0.81390 0.80738 0.20833 0.81113 0.78577 0.87782 0.13214 0.17185 0.09141 1.17457 0.81389 0.81032 0.20943 0.77036 0.89093 0.80538 0.16249 0.13716 0.07781 1.17457 0.81400 0.80969 0.20118 0.78461 0.80740 0.87922 0.09781 0.15098 0.10272 0.51519 0.23965 0.51680 0.22063 0.51234 0.20447 0.50662 0.21228 0.50968 0.22203 0.48453 0.13386 0.47450 0.13236 0.47402 0.13283 0.47430 0.13466 0.47703 0.14173 -2.1653 -0.0344 -6.4333 6.7880 -87.9364 -93.0389 -111.1809 -6.4781 -7.2068 -1.6554 9.4490 4.3465 -13.7955 -6.4781 -7.2068 -1.6554 -46.7995 16.0186 5.3708 -23.1405 -36.5717 2.7438 6.2707 -4.8708 -36.6698 1.6593 -2296.7014 -1700.5732 -550.5313 -102.2812 -174.0049 -59.0488 -55.9964 24.5304 8.6488 -479.2369 -603.6122 -436.5825 27.0180 -89.3720 -22.6525 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 0 256.0795999999999 AuxInfo=1/0/N:14,12,18,13,11,16,17,15,8,10,2,4,7,5,9,3,6,1/CRV:3.3,6.3,7.3,8.3,10.1,13.1,15.1,17.1/rA:28OOOOOO1O1OO1O1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s1;s1;s2s11;s12;s3s6s11;s4s7s12;s5s9s13;s8s10s14;s11;s12;s13;s14;s14;s2;s3;s4;s5;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.967147 0.000000 3.693940 3.265420 0.000000 3.626598 6.428170 6.719413 0.000000 3.187988 3.684106 4.745883 6.052777 0.000000 2.873434 3.552467 2.327263 5.046405 5.400794 0.000000 2.718342 4.981059 6.359360 2.329413 4.773859 4.990561 0.000000 3.658752 5.759775 4.912362 4.943677 3.436798 5.156064 5.134687 0.000000 3.310047 2.767955 5.349390 6.217047 2.328702 5.532417 4.263379 5.379176 0.000000 3.444325 6.041246 6.241788 3.529342 3.689569 5.785228 3.531394 2.326267 4.950903 0.000000 1.455248 2.489555 2.394533 4.873048 2.917641 2.488557 4.167723 3.468440 3.509194 4.126727 0.000000 1.464802 4.335544 4.379510 2.390856 4.277841 3.027452 2.496122 3.555013 4.645900 3.096963 2.506791 0.000000 2.382032 1.445549 2.892415 6.000900 2.429621 3.554644 4.741593 4.432716 2.465742 4.952781 1.556464 3.777045 0.000000 2.531663 5.316893 4.616456 2.867405 4.394993 3.738331 3.628238 2.405085 5.456603 2.474667 3.002200 1.552857 4.414413 0.000000 2.493907 2.859619 1.393796 5.399072 4.384291 1.247132 5.056594 4.448654 4.765732 5.342779 1.532812 3.086233 2.533595 3.598813 0.000000 2.383546 5.113193 5.812355 1.405984 4.860300 4.319601 1.239640 4.444345 4.833429 3.098093 3.759920 1.534534 4.714605 2.568384 4.483352 0.000000 2.696902 2.450426 4.353663 5.944943 1.395704 4.802428 4.353729 4.354902 1.244346 4.379389 2.521484 4.065705 1.537157 4.648559 3.874034 4.604739 0.000000 2.970915 5.583765 5.228458 3.599224 3.586671 4.870203 3.875568 1.402805 5.053786 1.247639 3.353829 2.549764 4.435256 1.518764 4.402186 3.147996 4.237033 0.000000 2.133775 3.412734 2.636969 5.097722 2.678277 3.168032 4.666124 2.522198 3.990656 3.695880 1.109142 2.827636 2.179318 2.715103 2.157892 4.131393 2.835972 2.771990 0.000000 2.110694 4.518226 4.221394 2.663669 5.166649 2.386575 3.126063 4.351381 5.367233 4.140975 2.878123 1.108484 4.210059 2.165546 2.878891 2.147916 4.799531 3.480436 3.348723 0.000000 3.333116 2.054579 2.636202 6.923624 2.700841 4.006454 5.798534 4.637595 3.176003 5.576595 2.171606 4.624334 1.102238 5.016241 2.833800 5.693685 2.178020 4.953885 2.417220 5.009952 0.000000 3.436619 6.300799 5.541014 2.420497 5.403033 4.401040 3.878528 3.119053 6.391398 2.820206 4.057582 2.154332 5.481323 1.104293 4.493264 2.703194 5.670762 2.143691 3.808944 2.511107 6.111676 0.000000 2.905727 5.296662 3.924307 3.812755 4.624968 3.313692 4.564617 2.404102 5.853185 3.331271 2.856046 2.199244 4.363558 1.101161 3.112999 3.512755 4.890332 2.156475 2.411543 2.444580 4.769230 1.786867 0.000000 2.850038 0.993873 4.091281 6.037159 3.812615 3.905904 4.351096 6.003297 2.375424 5.895407 2.875745 4.193176 1.997830 5.360725 3.419718 4.683200 2.460238 5.612063 3.856559 4.429011 2.852733 6.273109 5.532819 0.000000 4.449072 3.906503 0.995185 7.232322 5.737007 2.428292 7.019605 5.728818 6.220153 7.076419 3.275664 4.985254 3.786930 5.245592 1.972201 6.420603 5.286400 6.021712 3.563147 4.625351 3.531474 6.068513 4.477580 4.718669 0.000000 4.348583 7.040807 7.620194 0.994504 6.606604 5.917984 2.416733 5.706325 6.584288 3.996286 5.684434 3.268076 6.684226 3.792418 6.280435 1.972075 6.473992 4.319194 5.946265 3.563102 7.655680 3.318841 4.779223 6.538644 8.145278 0.000000 3.786088 4.407392 5.731153 6.237975 0.995619 6.247236 4.828693 3.852836 2.416543 3.655219 3.792794 4.771794 3.295574 4.880246 5.297523 5.079185 1.963246 3.875361 3.569394 5.749350 3.628599 5.794024 5.269453 4.367184 6.720215 6.667535 0.000000 4.269777 6.179241 5.603328 5.559542 3.290585 6.022869 5.549126 0.995618 5.407421 2.415457 4.096264 4.319256 4.791584 3.277747 5.225371 5.021868 4.442045 1.976131 3.149531 5.209721 4.930387 3.928846 3.393266 6.396167 6.471194 6.221148 3.507779 0.000000 0.4788615 0.3353519 0.3049910 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= 196 196 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7467 LenP2D= 24690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.04D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1061.33406091912 -1061.45248230765 -0.118421388525 -1061.56259555196 -0.110113244310 -1060.62174751804 0.940848033920 -1061.79099761857 -1.169250100529 -1061.83003711381 -0.039039495244 -1061.85765510510 -0.027617991283 -1061.85799398483 -0.000338879736 -1061.85810941423 -0.000115429398 -1061.85812795237 -0.000018538137 -1061.85816805187 -0.000040099500 -1061.85816724452 0.000000807344 -1061.85816860066 -0.000001356141 -1061.85816870684 -0.000000106179 -1061.85816873555 -0.000000028705 -1061.85816873705 -0.000000001505 -1061.85816873716 -0.000000000104 -1061.85816873718 -0.000000000020 -1061.85816874 18 1.058728046472e+03 -5.492609111612e+03 1.874540702485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.51910123e-01 -1.35213161e-02 -2.53104547e+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 28 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008420049 0.006327135 0.019421866 0.019243125 -0.000290360 0.008181008 0.017491694 0.014510803 -0.020328209 -0.015290693 -0.004085266 -0.031297450 -0.000830600 -0.007053374 -0.035896092 -0.014967322 -0.027971043 0.015538066 0.001130505 -0.004143732 0.030881433 -0.023251429 0.009739046 -0.022244803 -0.004629858 0.019786711 0.024140520 0.009008104 0.010635852 0.036824299 0.002784893 0.002688622 -0.019370751 -0.014082226 0.001086017 -0.002590380 0.008761768 -0.003909412 -0.008214327 -0.012314562 -0.004590102 -0.009470298 0.005600105 0.012995937 0.004379976 0.015953820 0.004910797 0.006797079 -0.000527768 -0.013345403 0.015273335 0.008657868 -0.017785474 -0.015609453 0.002727812 0.003030691 -0.009677528 0.000418458 -0.003273247 -0.007815632 0.004334964 -0.003602943 -0.004379405 -0.003022696 0.000895474 -0.004606828 0.006937136 0.001295489 -0.005367047 -0.014204709 -0.001226993 0.014614840 0.004657903 -0.009959306 0.002337158 -0.005390018 -0.004946875 0.007820111 -0.003992718 0.010525347 0.001710861 -0.003623601 0.007755608 0.008947651 0.036824299 0.013008029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.88853349640 -1061.88858196553 -0.000048469135 -1061.88858162430 0.000000341234 -1061.88858225645 -0.000000632153 -1061.88858239464 -0.000000138189 -1061.88858241702 -0.000000022385 -1061.88858241714 -0.000000000115 -1061.88858241719 -0.000000000050 -1061.88858241717 0.000000000016 -1061.88858242 9 1.057484223474e+03 -5.459056588471e+03 1.858517349157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834009 -18.831252 -18.831177 -18.821128 -18.801253 -18.793206 -18.787350 -18.787076 -18.778366 -18.776211 -10.062253 -10.059670 -10.056671 -10.049811 -9.997534 -9.997463 -9.994246 -9.944865 -1.043025 -1.038114 -1.036395 -1.028149 -0.981071 -0.964590 -0.961108 -0.957505 -0.949362 -0.944611 -0.767444 -0.730176 -0.672903 -0.660063 -0.589181 -0.582730 -0.573700 -0.541853 -0.502553 -0.497823 -0.487698 -0.474019 -0.456487 -0.443231 -0.438428 -0.437109 -0.426945 -0.423797 -0.420437 -0.417817 -0.404467 -0.394434 -0.382276 -0.372767 -0.369615 -0.359798 -0.356991 -0.351954 -0.348899 -0.306161 -0.302728 -0.299944 -0.295676 -0.294244 -0.286312 -0.269722 -0.255031 -0.252959 -0.246686 -0.241910 -0.237502 -0.083582 -0.077595 -0.059078 -0.055384 0.008688 0.012358 0.023261 0.028683 0.036462 0.061262 0.081466 0.093397 0.101611 0.108291 0.116233 0.122146 0.128408 0.140553 0.149655 0.151757 0.154766 0.163418 0.177860 0.186127 0.208792 0.222284 0.225380 0.244090 0.249151 0.254868 0.266751 0.280116 0.290779 0.306671 0.319327 0.326651 0.334421 0.348756 0.352500 0.362576 0.376224 0.385456 0.398218 0.405641 0.419936 0.425755 0.439011 0.451412 0.456786 0.460587 0.470464 0.481717 0.489472 0.492324 0.522269 0.548762 0.570203 0.585790 0.589846 0.593218 0.608690 0.641088 0.648184 0.663021 0.663466 0.684356 0.689705 0.705772 0.720846 0.725139 0.747809 0.752729 0.759936 0.771433 0.783502 0.794277 0.802684 0.816901 0.823411 0.845959 0.860502 0.861937 0.881807 0.891953 0.905799 0.925134 0.935076 0.956801 0.975101 1.000519 1.017912 1.047187 1.051399 1.085258 1.093116 1.119990 1.128868 1.159497 1.210184 1.229196 1.287050 1.299336 1.342983 1.567238 1.587734 1.604790 1.647292 1.672560 1.687496 1.694784 1.697407 1.750846 1.813541 22.314398 22.350824 22.424017 22.442236 22.537490 22.572630 22.600230 22.613077 41.430565 41.434449 41.447837 41.453318 41.490115 41.504619 41.515582 41.516525 41.529871 41.554167 29.115830 29.116001 29.116029 29.116255 29.116602 29.116911 29.116926 29.116850 29.116736 29.117855 15.956684 15.957788 15.956607 15.956842 15.958354 15.956850 15.957596 15.954742 2.491231 2.508008 2.511624 2.510760 2.486420 2.729067 2.840716 2.857011 2.842696 2.737517 1.633373 1.736382 1.753983 1.788150 1.986325 1.918932 1.898998 1.845703 1.597155 1.443135 1.404032 1.786417 1.575493 2.138564 1.665700 2.261765 1.821185 2.200748 2.310383 1.964756 1.763901 1.848602 1.841304 1.757996 1.846636 2.288442 2.217839 2.186730 2.233585 2.319585 2.294608 2.364179 2.396495 2.424743 2.412124 2.447067 2.430664 2.456761 2.383703 2.365043 2.394415 2.297242 2.288479 2.394644 2.357986 1.957053 1.663247 1.733261 1.697228 1.619951 2.082266 1.500684 1.872155 2.116302 2.102672 2.116516 2.069213 2.707747 1.911015 2.049173 1.788577 2.144274 1.818614 1.861086 1.749256 1.548308 2.020556 1.835499 1.973126 2.218576 2.417204 2.280382 1.696801 1.932195 1.853286 2.012930 2.081651 1.947375 1.981745 1.726268 1.829479 1.951812 1.982617 1.915278 1.838775 1.812852 2.005634 2.033689 2.157866 2.075182 2.885021 2.825532 2.925199 2.626368 2.988587 2.341693 2.620536 2.600486 2.683320 2.589179 2.517075 2.502625 2.478341 2.448840 2.542923 2.551240 2.538179 2.554932 2.643120 2.687276 2.596291 2.844033 2.841508 2.813663 2.756491 2.829192 2.559948 2.774963 2.739075 2.708864 2.924351 2.899683 2.970988 2.977905 2.948524 2.809275 2.860904 2.812811 2.823174 2.845896 2.800040 2.954983 2.943016 3.033320 2.954878 2.788773 2.888842 2.904276 2.892292 3.006596 3.253270 3.102953 2.876330 2.986759 4.878266 4.837975 4.945297 4.984012 5.143928 5.122918 5.149659 5.212672 4.968859 5.286133 57.409502 57.407948 57.398358 57.403133 57.395925 57.397113 57.381175 57.383816 105.855099 105.853854 105.853754 105.851727 105.846215 105.843965 105.844204 105.841503 105.842165 105.842290 1.057484223474D+03 PT6643.600S 2017-08-25T16:24:31.000+02:00 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 28 O O O O O O O O O O C C C C C C C C H H H H H H H H H H -0.229965 -0.397600 -0.402810 -0.412707 -0.420470 -0.182531 -0.166765 -0.398056 -0.175960 -0.176860 -0.120802 -0.085390 -0.197787 -0.530935 0.166937 0.125735 0.147658 0.177822 0.245166 0.262576 0.283192 0.281104 0.268289 0.381615 0.393131 0.393147 0.391031 0.381233 0.00000 -18.79321 -18.78735 -18.78708 -18.77837 -18.77621 -10.06225 -10.05967 -10.05667 -10.04981 -9.99753 -9.99746 -9.99425 -9.94486 -1.04303 -1.03811 -1.03639 -1.02815 -0.98107 -0.96459 -0.96111 -0.95750 -0.94936 -0.94461 -0.76744 -0.73018 -0.67290 -0.66006 -0.58918 -0.58273 -0.57370 -0.54185 -0.50255 -0.49782 -0.48770 -0.47402 -0.45649 -0.44323 -0.43843 -0.43711 -0.42694 -0.42380 -0.42044 -0.41782 -0.40447 -0.39443 -0.38228 -0.37277 -0.36961 -0.35980 -0.35699 -0.35195 -0.34890 -0.30616 -0.30273 -0.29994 -0.29568 -0.29424 -0.28631 -0.26972 -0.25503 -0.25296 -0.24669 -0.24191 -0.23750 -0.08358 -0.07759 -0.05908 -0.05538 0.00869 0.01236 0.02326 0.02868 0.03646 0.06126 0.08147 0.09340 0.10161 0.10829 0.11623 0.12215 0.12841 0.14055 0.14965 0.15176 0.15477 0.16342 0.17786 0.18613 0.20879 0.22228 0.22538 0.24409 0.24915 0.25487 0.26675 0.28012 0.29078 0.30667 0.31933 0.32665 0.33442 0.34876 0.35250 0.36258 0.37622 0.38546 0.39822 0.40564 0.41994 0.42575 0.43901 0.45141 0.45679 0.46059 0.47046 0.48172 0.48947 0.49232 0.52227 0.54876 0.57020 0.58579 0.58985 0.59322 0.60869 0.64109 0.64818 0.66302 0.66347 0.68436 0.68971 0.70577 0.72085 0.72514 0.74781 0.75273 0.75994 0.77143 0.78350 0.79428 0.80268 0.81690 0.82341 0.84596 0.86050 0.86194 0.88181 0.89195 0.90580 0.92513 0.93508 0.95680 0.97510 1.00052 1.01791 1.04719 1.05140 1.08526 1.09312 1.11999 1.12887 1.15950 1.21018 1.22920 1.28705 1.29934 1.34298 1.56724 1.58773 1.60479 1.64729 1.67256 1.68750 1.69478 1.69741 1.75085 1.81354 22.31440 22.35082 22.42402 22.44224 22.53749 22.57263 22.60023 22.61308 41.43057 41.43445 41.44784 41.45332 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S 1.13235 0.85936 0.93984 0.93385 1.02964 1.26401 1.12867 0.24778 0.39745 0.35153 1.13233 0.85947 0.94609 0.90883 1.17265 1.23559 1.03790 0.42122 0.45562 0.25724 1.13235 0.85938 0.95274 0.89149 1.12174 1.17793 1.14969 0.34554 0.39728 0.38658 1.13236 0.85940 0.95196 0.89084 1.04458 1.22619 1.17673 0.27173 0.47504 0.40888 1.13235 0.85939 0.95158 0.89173 1.15889 1.10336 1.18746 0.39106 0.33068 0.42044 1.13255 0.85914 0.97859 0.85622 1.15786 1.07518 1.14005 0.40268 0.21379 0.40237 1.13257 0.85910 0.98348 0.84747 1.24657 1.04420 1.07672 0.42189 0.34984 0.22088 1.13238 0.85935 0.95529 0.88937 1.23409 1.03525 1.17203 0.48361 0.24756 0.41101 1.13256 0.85911 0.98129 0.85112 1.11768 1.19530 1.05578 0.39336 0.41712 0.19953 1.13255 0.85913 0.97962 0.84927 1.03136 1.25297 1.08783 0.32619 0.38927 0.30506 1.17439 0.81394 0.74434 0.59335 0.82646 0.89409 0.85363 0.01659 0.08118 0.07357 1.17441 0.81401 0.74402 0.58572 0.77153 0.91772 0.87172 0.04106 0.12704 0.03833 1.17439 0.81398 0.74250 0.59362 0.87167 0.83061 0.86682 0.13512 0.07370 0.08955 1.17421 0.81417 0.72683 0.66471 0.94178 0.85636 0.90501 0.22570 0.08245 0.13907 1.17468 0.81388 0.81156 0.22809 0.76471 0.89926 0.75735 0.11694 0.09134 0.14276 1.17466 0.81391 0.80844 0.24144 0.79793 0.73423 0.89242 0.11632 0.15546 0.10577 1.17467 0.81387 0.81029 0.24027 0.75715 0.80813 0.85685 0.14735 0.13699 0.08330 1.17470 0.81395 0.81210 0.24019 0.74382 0.89920 0.77271 0.13645 0.10781 0.08508 0.50483 0.21157 0.50361 0.19226 0.50810 0.20653 0.49942 0.20920 0.50965 0.22697 0.47327 0.15039 0.46928 0.13923 0.47021 0.13725 0.46894 0.13726 0.47122 0.14742 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 28 O O O O O O O O O O C C C C C C C C H H H H H H H H H H -0.284479 -0.426937 -0.414727 -0.437708 -0.426947 -0.218433 -0.182728 -0.419940 -0.202867 -0.213253 -0.071523 -0.085554 -0.191964 -0.530294 0.199418 0.159407 0.171132 0.214004 0.283604 0.304132 0.285368 0.291378 0.263379 0.376340 0.391497 0.392538 0.393794 0.381363 0.00000 -6.01081752e-01 2.15841504e-01 -1.89343127e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5278 0.5486 -4.8126 5.0790 -100.0055 -93.6529 -105.3714 2.0753 -6.5953 -3.5490 -0.3288 6.0237 -5.6948 2.0753 -6.5953 -3.5490 -25.1930 52.3633 -8.9851 -13.3958 -44.7788 -8.1445 4.9478 -30.1095 0.3056 23.6714 -2372.8289 -1252.3636 -1235.5490 -25.4286 -152.9458 -111.1016 -103.2447 -0.5872 -70.2915 -591.6776 -491.3872 -380.1843 -48.9171 -19.4212 -88.6153 0 -1061.8885824 7.072E-9 9.537E-6 -0.2444912,4.4784632,-4.2339719,1.5429209,-4.9034489,-2.6385974 C01 [X(C8H10O10)] -0.6010818 0.2158415 -1.8934313 @ -0.000004489 -0.000003726 -0.000009521 -0.000004828 -0.000003822 -0.000002294 -0.000002531 0.000008312 -0.000000092 0.000018620 -0.000003228 0.000011536 0.000001046 -0.000004202 0.000012637 0.000006666 0.000005913 -0.000004002 0.000002511 -0.000008656 0.000001315 0.000008873 0.000005859 -0.000005324 -0.000001011 -0.000002225 0.000013448 0.000004855 -0.000011428 -0.000007749 0.000001482 0.000002255 0.000000343 0.000013102 -0.000001850 -0.000000495 0.000002108 0.000014411 0.000000841 0.000002329 -0.000008891 -0.000006491 0.000009284 0.000012050 -0.000009451 -0.000015889 -0.000024169 -0.000005202 -0.000019253 0.000010179 -0.000021284 -0.000025077 -0.000007678 0.000027673 -0.000006826 0.000005383 0.000000385 0.000009568 0.000000047 -0.000005166 -0.000005406 0.000015859 0.000000384 0.000008837 -0.000007379 -0.000001105 0.000004035 0.000002286 -0.000002663 0.000005368 0.000012805 0.000006341 0.000005205 0.000017145 -0.000003964 0.000003529 -0.000017855 -0.000003733 -0.000010319 -0.000003158 0.000006071 -0.000011789 -0.000004236 0.000007561 256.0795999999999 AuxInfo=1/0/N:14,12,18,13,11,16,17,15,8,10,2,4,7,5,9,3,6,1/CRV:3.3,6.3,7.3,8.3,10.1,13.1,15.1,17.1/rA:28OOOOOO1O1OO1O1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s1;s1;s2s11;s12;s3s6s11;s4s7s12;s5s9s13;s8s10s14;s11;s12;s13;s14;s14;s2;s3;s4;s5;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000119579 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H10O10)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.0795999999999 0 1 AuxInfo=1/0/N:14,12,18,13,11,16,17,15,8,10,2,4,7,5,9,3,6,1/CRV:3.3,6.3,7.3,8.3,10.1,13.1,15.1,17.1/rA:28OOOOOO1O1OO1O1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s1;s1;s2s11;s12;s3s6s11;s4s7s12;s5s9s13;s8s10s14;s11;s12;s13;s14;s14;s2;s3;s4;s5;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6670.inp" -scrdir="/scratch/" chk=000119579-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000119579 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 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000218 0.000058 0.111933 0.032682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.068209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1481.1664014477 200 472 200 69 69 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 28 28 28 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 0 256.0795999999999 AuxInfo=1/0/N:14,12,18,13,11,16,17,15,8,10,2,4,7,5,9,3,6,1/CRV:3.3,6.3,7.3,8.3,10.1,13.1,15.1,17.1/rA:28OOOOOO1O1OO1O1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s1;s1;s2s11;s12;s3s6s11;s4s7s12;s5s9s13;s8s10s14;s11;s12;s13;s14;s14;s2;s3;s4;s5;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.967147 0.000000 3.693940 3.265420 0.000000 3.626598 6.428170 6.719413 0.000000 3.187989 3.684107 4.745883 6.052777 0.000000 2.873434 3.552466 2.327264 5.046405 5.400794 0.000000 2.718342 4.981059 6.359359 2.329414 4.773859 4.990561 0.000000 3.658752 5.759775 4.912362 4.943677 3.436798 5.156064 5.134686 0.000000 3.310047 2.767956 5.349389 6.217047 2.328701 5.532417 4.263378 5.379174 0.000000 3.444326 6.041246 6.241789 3.529342 3.689569 5.785229 3.531394 2.326267 4.950903 0.000000 1.455249 2.489555 2.394533 4.873049 2.917641 2.488557 4.167723 3.468439 3.509194 4.126728 0.000000 1.464802 4.335544 4.379510 2.390855 4.277842 3.027453 2.496122 3.555013 4.645900 3.096963 2.506791 0.000000 2.382032 1.445549 2.892415 6.000900 2.429622 3.554644 4.741593 4.432716 2.465741 4.952781 1.556464 3.777046 0.000000 2.531663 5.316893 4.616455 2.867405 4.394993 3.738331 3.628238 2.405086 5.456603 2.474668 3.002200 1.552857 4.414413 0.000000 2.493908 2.859619 1.393795 5.399072 4.384292 1.247131 5.056594 4.448654 4.765733 5.342780 1.532813 3.086234 2.533595 3.598813 0.000000 2.383546 5.113193 5.812355 1.405984 4.860300 4.319601 1.239640 4.444345 4.833429 3.098094 3.759920 1.534533 4.714605 2.568384 4.483352 0.000000 2.696903 2.450427 4.353663 5.944943 1.395704 4.802429 4.353728 4.354901 1.244345 4.379389 2.521484 4.065705 1.537158 4.648559 3.874035 4.604740 0.000000 2.970914 5.583765 5.228458 3.599224 3.586670 4.870204 3.875568 1.402805 5.053785 1.247640 3.353829 2.549764 4.435255 1.518765 4.402186 3.147997 4.237033 0.000000 2.133775 3.412734 2.636969 5.097722 2.678278 3.168032 4.666124 2.522198 3.990656 3.695881 1.109141 2.827636 2.179318 2.715103 2.157892 4.131393 2.835972 2.771990 0.000000 2.110693 4.518226 4.221394 2.663669 5.166649 2.386575 3.126062 4.351381 5.367233 4.140976 2.878123 1.108484 4.210059 2.165545 2.878891 2.147915 4.799531 3.480436 3.348723 0.000000 3.333117 2.054579 2.636202 6.923624 2.700841 4.006454 5.798534 4.637594 3.176003 5.576595 2.171606 4.624335 1.102238 5.016241 2.833800 5.693685 2.178020 4.953884 2.417220 5.009952 0.000000 3.436619 6.300800 5.541015 2.420497 5.403033 4.401040 3.878528 3.119053 6.391397 2.820207 4.057583 2.154332 5.481323 1.104293 4.493264 2.703195 5.670762 2.143691 3.808944 2.511107 6.111676 0.000000 2.905727 5.296663 3.924308 3.812755 4.624969 3.313693 4.564617 2.404102 5.853185 3.331272 2.856046 2.199245 4.363558 1.101161 3.112999 3.512755 4.890332 2.156476 2.411543 2.444580 4.769231 1.786867 0.000000 2.850038 0.993874 4.091282 6.037159 3.812616 3.905904 4.351095 6.003296 2.375424 5.895407 2.875745 4.193176 1.997830 5.360725 3.419718 4.683200 2.460238 5.612063 3.856560 4.429011 2.852734 6.273109 5.532820 0.000000 4.449073 3.906503 0.995186 7.232322 5.737008 2.428292 7.019605 5.728818 6.220154 7.076420 3.275664 4.985255 3.786931 5.245592 1.972201 6.420604 5.286400 6.021712 3.563147 4.625351 3.531474 6.068513 4.477581 4.718670 0.000000 4.348582 7.040807 7.620194 0.994504 6.606604 5.917984 2.416733 5.706325 6.584288 3.996286 5.684435 3.268076 6.684226 3.792418 6.280436 1.972075 6.473992 4.319195 5.946265 3.563102 7.655680 3.318842 4.779223 6.538643 8.145278 0.000000 3.786088 4.407393 5.731152 6.237975 0.995619 6.247236 4.828693 3.852836 2.416542 3.655220 3.792794 4.771795 3.295574 4.880246 5.297524 5.079186 1.963245 3.875361 3.569395 5.749350 3.628598 5.794025 5.269453 4.367184 6.720216 6.667535 0.000000 4.269777 6.179241 5.603328 5.559541 3.290584 6.022869 5.549125 0.995618 5.407420 2.415457 4.096264 4.319256 4.791584 3.277747 5.225371 5.021868 4.442044 1.976130 3.149532 5.209721 4.930386 3.928845 3.393266 6.396166 6.471194 6.221148 3.507778 0.000000 C8H10O10 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 0 256.0795999999999 AuxInfo=1/0/N:14,12,18,13,11,16,17,15,8,10,2,4,7,5,9,3,6,1/CRV:3.3,6.3,7.3,8.3,10.1,13.1,15.1,17.1/rA:28OOOOOO1O1OO1O1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s1;s1;s2s11;s12;s3s6s11;s4s7s12;s5s9s13;s8s10s14;s11;s12;s13;s14;s14;s2;s3;s4;s5;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4788615 0.3353519 0.3049909 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= 8256 NPrTT= 43186 LenC2= 7467 LenP2D= 24690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.04D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1061.38835070729 -1061.50603586701 -0.117685159717 -1061.60170422613 -0.095668359125 -1060.61798072205 0.983723504087 -1061.81469552822 -1.196714806178 -1061.86113430327 -0.046438775048 -1061.88812655432 -0.026992251050 -1061.88845642368 -0.000329869357 -1061.88854685525 -0.000090431571 -1061.88856302584 -0.000016170591 -1061.88852736576 0.000035660081 -1061.88852632918 0.000001036576 -1061.88852782954 -0.000001500358 -1061.88852785657 -0.000000027027 -1061.88852787061 -0.000000014044 -1061.88852787099 -0.000000000374 -1061.88852787127 -0.000000000283 -1061.88852787126 0.000000000008 -1061.88852787 18 1.057484477105e+03 -5.459056854038e+03 1.858517447614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216984. IVT= 141734 IEndB= 141734 NGot= 2818572288 MDV= 2616415505 LenX= 2616415505 LenY= 2616375064 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083723. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.04D-14 1.15D-09 XBig12= 1.53D+02 4.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.04D-14 1.15D-09 XBig12= 1.12D+02 2.63D+00. 84 vectors produced by pass 2 Test12= 1.04D-14 1.15D-09 XBig12= 2.65D-01 4.82D-02. 84 vectors produced by pass 3 Test12= 1.04D-14 1.15D-09 XBig12= 4.27D-04 1.70D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.15D-09 XBig12= 1.07D-07 2.11D-05. 15 vectors produced by pass 5 Test12= 1.04D-14 1.15D-09 XBig12= 1.17D-11 4.33D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.15D-09 XBig12= 1.95D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.578 4.366 117.173 -9.652 -3.788 110.969 187.068 0.322 208.816 -24.238 -22.380 222.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1382.700S 2017-08-26T17:26:41.000+02:00 -18.83401 -18.83125 -18.83116 -18.82112 -18.80125 -18.79322 -18.78734 -18.78706 -18.77837 -18.77622 -10.06226 -10.05966 -10.05666 -10.04981 -9.99753 -9.99747 -9.99424 -9.94486 -1.04303 -1.03811 -1.03639 -1.02815 -0.98107 -0.96459 -0.96111 -0.95750 -0.94936 -0.94461 -0.76744 -0.73017 -0.67290 -0.66006 -0.58918 -0.58273 -0.57370 -0.54185 -0.50255 -0.49782 -0.48770 -0.47402 -0.45648 -0.44323 -0.43843 -0.43711 -0.42695 -0.42379 -0.42043 -0.41781 -0.40446 -0.39444 -0.38227 -0.37276 -0.36961 -0.35980 -0.35699 -0.35195 -0.34890 -0.30616 -0.30273 -0.29995 -0.29567 -0.29423 -0.28631 -0.26972 -0.25502 -0.25295 -0.24669 -0.24192 -0.23750 -0.08358 -0.07759 -0.05907 -0.05538 0.00869 0.01237 0.02326 0.02868 0.03647 0.06126 0.08147 0.09340 0.10163 0.10829 0.11624 0.12214 0.12841 0.14055 0.14967 0.15179 0.15478 0.16342 0.17788 0.18613 0.20881 0.22228 0.22540 0.24409 0.24915 0.25486 0.26675 0.28021 0.29081 0.30671 0.31931 0.32669 0.33444 0.34874 0.35253 0.36258 0.37622 0.38545 0.39827 0.40563 0.41995 0.42577 0.43900 0.45139 0.45678 0.46058 0.47048 0.48171 0.48947 0.49230 0.52228 0.54876 0.57020 0.58579 0.58985 0.59322 0.60869 0.64109 0.64819 0.66302 0.66346 0.68436 0.68971 0.70576 0.72084 0.72514 0.74781 0.75273 0.75993 0.77143 0.78349 0.79435 0.80269 0.81690 0.82340 0.84594 0.86050 0.86193 0.88180 0.89196 0.90582 0.92513 0.93508 0.95680 0.97509 1.00050 1.01790 1.04719 1.05139 1.08526 1.09312 1.12000 1.12888 1.15950 1.21019 1.22920 1.28705 1.29934 1.34300 1.56723 1.58773 1.60481 1.64733 1.67256 1.68749 1.69478 1.69739 1.75085 1.81354 22.31440 22.35083 22.42402 22.44224 22.53749 22.57264 22.60023 22.61308 41.43057 41.43444 41.44785 41.45332 41.49011 41.50462 41.51558 41.51652 41.52988 41.55417 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 28 O O O O O O O O O O C C C C C C C C H H H H H H H H H H -0.284457 -0.426954 -0.414742 -0.437733 -0.427025 -0.218395 -0.182722 -0.419944 -0.202926 -0.213316 -0.071506 -0.085886 -0.192002 -0.529744 0.199369 0.159509 0.171364 0.213973 0.283628 0.304168 0.285343 0.291202 0.263298 0.376340 0.391502 0.392529 0.393772 0.381358 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O O O O O C C C C C C C C -0.284457 -0.050614 -0.023240 -0.045205 -0.033253 -0.218395 -0.182722 -0.038586 -0.202926 -0.213316 0.212122 0.218282 0.093341 0.024756 0.199369 0.159509 0.171364 0.213973 0.00000 4.29082889e-01 -5.65950370e-01 1.86770806e+00 1.17577624e+02 4.36598727e+00 1.17173411e+02 -9.65240001e+00 -3.78830293e+00 1.10969017e+02 -13.4091 -5.3206 -1.0773 0.0006 0.0006 0.0008 16.5968 26.7143 37.1552 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 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|A|A|A 15.9707 26.6018 37.0624 44.3396 59.2959 67.5564 72.6934 74.6754 94.5646 122.8867 130.4980 178.4476 206.1014 218.6163 231.6622 277.1340 300.5130 353.3717 366.0989 409.9561 435.3297 457.9059 483.4006 498.8008 505.8314 516.8318 539.6531 576.9500 595.0427 609.4976 623.3517 627.2114 663.3515 675.1076 733.0249 768.0911 791.2197 831.9427 848.9638 874.3254 932.1472 960.5216 982.3782 1012.3189 1031.8901 1041.6971 1055.9925 1071.4306 1094.6980 1112.6974 1198.8992 1213.6258 1242.1915 1249.3950 1256.1599 1267.0812 1280.4795 1302.7787 1311.2977 1317.9182 1344.5763 1376.6616 1387.1761 1449.4036 1665.7242 1672.2477 1675.3789 1699.9701 2990.8268 3000.8472 3037.7917 3074.9022 3105.8981 3516.1194 3519.9166 3520.9870 3528.9267 3535.8088 10.2304 7.0205 6.5814 8.5136 9.1515 10.2445 10.4528 7.9632 8.0738 6.8773 8.5830 6.1808 3.7190 6.0082 3.1519 6.1234 6.5381 2.0531 4.1238 4.0864 2.9829 5.4268 3.7701 2.7041 3.0709 2.5796 2.4520 2.4737 1.7840 2.9479 1.8342 1.7156 2.1829 4.0633 5.0112 5.1733 3.6947 4.6938 5.4249 4.1360 4.3110 3.0362 3.1960 3.4929 2.8992 2.7376 2.9613 2.9534 2.1737 3.4303 1.1822 1.2718 1.3904 1.4059 1.4797 1.4558 1.5351 1.8167 1.6279 1.9820 1.5265 1.6439 1.2899 1.0971 9.6589 8.9823 9.5575 9.8624 1.0820 1.0818 1.0612 1.0847 1.1020 1.0642 1.0640 1.0644 1.0653 1.0644 0.0015 0.0029 0.0053 0.0099 0.0190 0.0275 0.0325 0.0262 0.0425 0.0612 0.0861 0.1160 0.0931 0.1692 0.0997 0.2771 0.3479 0.1511 0.3256 0.4046 0.3331 0.6704 0.5191 0.3964 0.4629 0.4060 0.4207 0.4851 0.3722 0.6452 0.4199 0.3976 0.5660 1.0911 1.5865 1.7982 1.3628 1.9141 2.3037 1.8628 2.2070 1.6504 1.8172 2.1090 1.8188 1.7503 1.9456 1.9976 1.5347 2.5023 1.0011 1.1037 1.2641 1.2930 1.3757 1.3770 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