Gaussian 09 GINC-KIMIK2032 CBGUSER 000284691 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.09389999999996 0 1 AuxInfo=1/0/N:13,9,10,11,6,7,8,5,12,3,4,1,2/CRV:3.3,6.3,9.3,11.1/rA:25OOOO1CCC3CCC3CC3CHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s3;s6;s7s8;s2s8;s2s4s7;s11;s5;s6;s8;s9;s9;s9;s11;s10;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25459.inp" -scrdir="/scratch/" chk=000284691.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284691 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 13 13 13 5 6 11 12 8 25 12 6 7 14 9 15 10 12 10 11 16 17 18 19 21 13 20 22 23 24 1.4628 1.4687 1.4559 1.3837 1.4274 0.9859 1.2056 1.515 1.4848 1.099 1.4969 1.0949 1.3384 1.491 1.5066 1.5473 1.1201 1.1009 1.0992 1.0989 1.0961 1.5176 1.1186 1.0967 1.0965 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 1 1 6 6 7 1 1 5 5 9 5 5 10 3 3 3 10 10 11 6 6 6 17 17 18 7 7 8 2 2 2 8 8 13 2 2 4 11 11 11 22 22 23 2 3 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 25 7 14 7 14 14 9 15 9 15 15 10 12 12 10 11 16 11 16 16 17 18 19 18 19 19 8 21 21 8 13 20 13 20 20 4 7 7 22 23 24 23 24 24 121.4395 110.9162 115.7308 113.9054 120.5263 120.1191 114.8613 116.0317 112.7277 120.3031 119.2449 116.179 123.4788 114.9783 121.4884 110.3033 110.2665 101.9365 112.0416 111.4698 110.3837 111.9638 111.2761 111.6161 107.4227 106.5186 107.7836 121.665 121.6376 116.6878 112.4742 108.0865 100.349 112.3594 110.5693 112.4066 115.5677 117.3738 126.9548 111.9371 112.7004 110.2653 107.9656 107.1363 106.5364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 7 7 14 14 1 1 6 6 14 14 1 1 1 5 5 5 15 15 15 5 5 12 12 5 5 10 10 3 3 11 11 16 16 3 3 3 10 10 10 16 16 16 2 2 2 8 8 8 20 20 20 2 2 2 2 2 3 3 3 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 8 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 8 13 20 4 7 10 11 16 9 15 9 15 10 12 10 12 10 12 17 18 19 17 18 19 17 18 19 8 21 8 21 2 4 2 4 7 21 7 21 7 21 2 13 20 2 13 20 2 13 20 22 23 24 22 23 24 22 23 24 -38.4446 86.1793 -155.964 -169.5143 13.9277 -59.6842 64.5905 -178.1801 -152.5962 3.3082 2.407 158.3115 -5.6838 176.9708 -73.4611 109.1935 130.2951 -47.0503 24.7546 144.987 -94.5581 -42.6416 77.5908 -161.9543 160.7455 -79.0221 41.4328 179.8944 -1.2739 -2.9276 175.9042 -174.1119 9.7742 8.4845 -167.6293 101.4516 -77.4352 -21.7955 159.3178 -146.0607 35.0525 -82.8012 154.96 28.4765 40.4666 -81.7721 151.7443 165.3347 43.096 -83.3876 163.0245 -75.0428 43.8606 -72.2831 49.6495 168.553 53.2043 175.137 -65.9596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4925 LenP2D= 16997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.35D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00410 0.00594 0.00916 0.01086 0.01284 0.01439 0.01569 0.01809 0.02325 0.02791 0.03581 0.04078 0.04490 0.04900 0.05520 0.05607 0.05811 0.05862 0.05890 0.06245 0.07529 0.08001 0.13159 0.13347 0.14554 0.14925 0.15674 0.15898 0.15981 0.16000 0.16004 0.16021 0.16048 0.16391 0.17104 0.17981 0.18520 0.20829 0.21401 0.23945 0.24899 0.26318 0.27036 0.28289 0.28915 0.30266 0.30634 0.31089 0.31627 0.31875 0.32412 0.33428 0.33501 0.33657 0.33773 0.33794 0.33858 0.34058 0.34108 0.34166 0.34270 0.34863 0.36324 0.40947 0.47149 0.50276 0.56069 0.94676 RFO step: Lambda=-1.68245026D-07. 1 2 0.00095861 0.00000096 0.00000110 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.84836 2.86960 2.84669 2.65200 2.79967 1.87573 2.36621 2.85200 2.82325 2.07359 2.85511 2.07831 2.58228 2.83043 2.85522 2.91282 2.08524 2.08476 2.08983 2.08773 2.07114 2.90113 2.08423 2.08853 2.08683 2.08340 2.08088 1.89808 2.02062 2.00153 2.12653 2.03903 2.01520 2.03360 1.95579 2.13051 2.02995 2.03818 2.14293 2.01916 2.11803 1.92732 1.95913 1.79312 1.95214 1.93621 1.88954 1.93263 1.92656 1.93254 1.89374 1.88856 1.88852 2.11924 2.08225 2.07973 1.94424 1.90077 1.79373 1.98828 1.89494 1.93222 2.07863 2.05198 2.15054 1.92278 1.95096 1.91492 1.89102 1.88916 1.89366 -0.76597 1.44148 -2.79190 -2.90308 0.30491 -0.94911 1.24221 -3.01501 -2.65637 0.04087 -0.00719 2.69005 0.00825 -3.05018 -1.21053 2.01424 2.41725 -0.64117 0.73541 2.83286 -1.35946 -0.47511 1.62233 -2.56999 3.11280 -1.07294 1.01792 -3.10559 -0.03177 -0.05178 3.02205 -3.09497 0.11597 0.12850 -2.94374 1.77616 -1.29776 -0.41911 2.79016 -2.53079 0.67847 -1.38948 2.73515 0.57345 0.78821 -1.37034 2.75114 2.92675 0.76819 -1.39351 2.95906 -1.22060 0.88093 -1.14222 0.96130 3.06284 0.99921 3.10273 -1.07892 0.00007 0.00006 -0.00010 0.00000 -0.00005 -0.00001 0.00013 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00011 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00000 -0.00006 0.00005 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00017 -0.00003 -0.00020 0.00028 -0.00010 0.00008 0.00029 -0.00003 -0.00005 0.00001 0.00031 0.00006 0.00008 -0.00002 0.00013 0.00011 -0.00004 0.00002 -0.00003 -0.00002 0.00002 0.00024 0.00003 0.00001 0.00000 -0.00004 -0.00017 -0.00014 0.00001 0.00005 0.00002 0.00001 -0.00004 0.00021 0.00003 0.00024 -0.00006 -0.00027 0.00002 0.00004 -0.00009 0.00002 0.00024 0.00014 -0.00010 -0.00006 -0.00022 -0.00001 -0.00020 -0.00026 0.00016 0.00022 0.00012 -0.00009 -0.00022 0.00030 0.00024 0.00013 0.00023 -0.00024 -0.00010 -0.00021 -0.00022 0.00026 -0.00002 -0.00034 0.00004 -0.00018 0.00009 0.00014 0.00026 0.00068 0.00064 0.00056 -0.00104 -0.00132 -0.00093 -0.00087 -0.00094 0.00019 -0.00012 0.00016 -0.00014 -0.00029 0.00010 -0.00025 0.00013 -0.00024 0.00014 0.00115 0.00122 0.00106 0.00089 0.00095 0.00079 0.00114 0.00121 0.00105 0.00023 0.00007 -0.00016 -0.00033 0.00068 0.00040 0.00105 0.00077 -0.00012 0.00006 -0.00037 -0.00019 0.00002 0.00021 0.00017 -0.00001 0.00051 0.00030 0.00011 0.00064 0.00000 -0.00018 0.00034 -0.00158 -0.00166 -0.00143 -0.00133 -0.00141 -0.00118 -0.00181 -0.00189 -0.00166 0.00015 0.00008 -0.00026 -0.00011 -0.00013 -0.00007 -0.00004 -0.00008 0.00002 -0.00003 -0.00024 -0.00002 0.00002 -0.00036 -0.00010 -0.00013 0.00002 -0.00005 0.00002 0.00001 -0.00003 0.00008 -0.00004 -0.00002 -0.00006 0.00003 0.00006 0.00006 -0.00010 -0.00007 0.00012 -0.00005 0.00003 -0.00001 0.00008 0.00008 -0.00007 -0.00006 -0.00002 0.00000 0.00003 -0.00008 0.00004 -0.00026 0.00003 0.00025 0.00000 0.00000 -0.00011 0.00008 -0.00001 -0.00001 0.00006 -0.00007 0.00003 0.00005 0.00006 0.00016 -0.00009 -0.00009 0.00008 -0.00012 -0.00009 0.00004 0.00005 0.00012 -0.00005 -0.00006 0.00009 -0.00009 -0.00002 0.00026 0.00030 0.00018 -0.00025 -0.00027 -0.00085 -0.00084 -0.00096 -0.00018 -0.00032 0.00003 -0.00011 -0.00006 -0.00015 -0.00007 -0.00016 -0.00026 -0.00035 0.00040 0.00031 0.00036 0.00031 0.00021 0.00027 0.00045 0.00036 0.00041 -0.00023 0.00009 -0.00013 0.00019 0.00031 0.00029 0.00021 0.00020 0.00015 -0.00018 0.00013 -0.00020 -0.00007 -0.00040 -0.00012 -0.00031 -0.00015 -0.00017 -0.00036 -0.00020 0.00017 -0.00002 0.00014 -0.00096 -0.00080 -0.00089 -0.00082 -0.00066 -0.00075 -0.00088 -0.00071 -0.00081 0.00031 0.00005 -0.00046 0.00017 -0.00022 0.00001 0.00025 -0.00010 -0.00003 -0.00002 0.00007 0.00004 0.00010 -0.00038 0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00032 -0.00001 -0.00001 -0.00006 -0.00001 -0.00012 -0.00009 -0.00008 -0.00002 0.00014 -0.00004 -0.00001 0.00020 0.00011 0.00032 -0.00014 -0.00032 0.00000 0.00004 -0.00006 -0.00006 0.00028 -0.00012 -0.00007 0.00018 -0.00021 -0.00001 -0.00031 -0.00019 0.00015 0.00021 0.00017 -0.00016 -0.00018 0.00035 0.00030 0.00029 0.00014 -0.00033 -0.00002 -0.00034 -0.00031 0.00029 0.00003 -0.00022 -0.00001 -0.00024 0.00018 0.00005 0.00024 0.00093 0.00094 0.00075 -0.00129 -0.00159 -0.00178 -0.00171 -0.00190 0.00001 -0.00044 0.00020 -0.00025 -0.00034 -0.00006 -0.00032 -0.00003 -0.00050 -0.00021 0.00155 0.00152 0.00142 0.00119 0.00117 0.00106 0.00159 0.00157 0.00146 0.00000 0.00016 -0.00030 -0.00014 0.00099 0.00069 0.00127 0.00097 0.00002 -0.00012 -0.00024 -0.00038 -0.00005 -0.00019 0.00005 -0.00032 0.00036 0.00013 -0.00024 0.00044 0.00017 -0.00020 0.00048 -0.00254 -0.00246 -0.00232 -0.00215 -0.00207 -0.00193 -0.00268 -0.00260 -0.00246 2.84867 2.86965 2.84623 2.65217 2.79945 1.87573 2.36646 2.85189 2.82322 2.07357 2.85519 2.07834 2.58238 2.83005 2.85525 2.91280 2.08522 2.08473 2.08982 2.08771 2.07114 2.90145 2.08422 2.08852 2.08677 2.08339 2.08077 1.89799 2.02053 2.00151 2.12668 2.03898 2.01519 2.03381 1.95590 2.13083 2.02982 2.03786 2.14293 2.01920 2.11796 1.92726 1.95941 1.79300 1.95207 1.93639 1.88933 1.93261 1.92625 1.93236 1.89389 1.88877 1.88869 2.11908 2.08207 2.08009 1.94454 1.90105 1.79387 1.98796 1.89492 1.93188 2.07832 2.05227 2.15057 1.92256 1.95095 1.91468 1.89120 1.88921 1.89390 -0.76504 1.44242 -2.79115 -2.90438 0.30332 -0.95089 1.24050 -3.01691 -2.65636 0.04043 -0.00700 2.68980 0.00790 -3.05023 -1.21084 2.01420 2.41676 -0.64138 0.73696 2.83438 -1.35804 -0.47392 1.62350 -2.56893 3.11439 -1.07137 1.01939 -3.10559 -0.03161 -0.05207 3.02191 -3.09399 0.11667 0.12976 -2.94277 1.77618 -1.29787 -0.41935 2.78978 -2.53084 0.67828 -1.38943 2.73483 0.57381 0.78835 -1.37059 2.75158 2.92692 0.76799 -1.39303 2.95652 -1.22306 0.87861 -1.14437 0.95923 3.06090 0.99653 3.10013 -1.08138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000025 0.005440 0.000959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.439499e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 13 13 13 5 6 11 12 8 25 12 6 7 14 9 15 10 12 10 11 16 17 18 19 21 13 20 22 23 24 1.5073 1.5185 1.5064 1.4034 1.4815 0.9926 1.2521 1.5092 1.494 1.0973 1.5109 1.0998 1.3665 1.4978 1.5109 1.5414 1.1035 1.1032 1.1059 1.1048 1.096 1.5352 1.1029 1.1052 1.1043 1.1025 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 1 1 6 6 7 1 1 5 5 9 5 5 10 3 3 3 10 10 11 6 6 6 17 17 18 7 7 8 2 2 2 8 8 13 2 2 4 11 11 11 22 22 23 2 3 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 25 7 14 7 14 14 9 15 9 15 15 10 12 12 10 11 16 11 16 16 17 18 19 18 19 19 8 21 21 8 13 20 13 20 20 4 7 7 22 23 24 23 24 24 119.2259 108.752 115.7728 114.679 121.8413 116.8276 115.4624 116.5168 112.0582 122.0695 116.3077 116.7793 122.7806 115.6895 121.3541 110.4273 112.2502 102.7382 111.8491 110.9365 108.2627 110.7314 110.3838 110.7266 108.5034 108.2066 108.2042 121.4236 119.3043 119.16 111.3967 108.9059 102.7732 113.9202 108.572 110.708 119.0967 117.5696 123.2167 110.1669 111.7817 109.7167 108.3475 108.241 108.4988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 25 25 7 7 14 14 1 1 6 6 14 14 1 1 1 5 5 5 15 15 15 5 5 12 12 5 5 10 10 3 3 11 11 16 16 3 3 3 10 10 10 16 16 16 2 2 2 8 8 8 20 20 2 2 2 2 2 3 3 3 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 12 12 8 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 8 13 20 4 7 10 11 16 9 15 9 15 10 12 10 12 10 12 17 18 19 17 18 19 17 18 19 8 21 8 21 2 4 2 4 7 21 7 21 7 21 2 13 20 2 13 20 2 13 20 22 23 24 22 23 24 22 23 -43.8868 82.5909 -159.964 -166.3344 17.4699 -54.3799 71.1732 -172.7476 -152.1987 2.3416 -0.412 154.1282 0.4725 -174.7623 -69.358 115.4072 138.4984 -36.7364 42.136 162.3108 -77.8914 -27.222 92.9528 -147.2494 178.3502 -61.475 58.3228 -177.9373 -1.8203 -2.9665 173.1506 -177.3289 6.6448 7.3623 -168.6639 101.7665 -74.356 -24.013 159.8645 -145.0038 38.8737 -79.6114 156.7125 32.856 45.1614 -78.5148 157.6287 167.6903 44.0142 -79.8423 169.5417 -69.9353 50.4737 -65.4443 55.0787 175.4876 57.2506 177.7735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:13,9,10,11,6,7,8,5,12,3,4,1,2/CRV:3.3,6.3,9.3,11.1/rA:25OOOO1CCC3CCC3CC3CHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s3;s6;s7s8;s2s8;s2s4s7;s11;s5;s6;s8;s9;s9;s9;s11;s10;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.946718 0.000000 5.077871 3.146794 0.000000 4.330232 2.192675 4.694296 0.000000 1.462847 3.767876 4.623803 2.874964 0.000000 1.468655 4.771390 5.699902 3.928383 1.515042 0.000000 2.496058 2.456610 3.318114 2.416193 1.484755 2.604805 0.000000 4.372665 2.497203 1.427364 4.099892 3.879079 4.720363 2.485670 0.000000 2.515402 5.940141 7.120537 4.661200 2.612397 1.496887 3.922793 6.182183 0.000000 2.867768 2.833110 2.408275 3.588258 2.487635 3.328017 1.338430 1.506648 4.789038 0.000000 5.169395 1.455853 2.441657 3.532074 4.309178 5.127866 2.846830 1.547337 6.478455 2.532591 0.000000 3.831470 1.383667 3.628187 1.205587 2.509458 3.606483 1.491039 2.908906 4.677544 2.469686 2.476988 0.000000 5.538917 2.407161 3.745338 4.143805 4.770292 5.173539 3.494620 2.546359 6.461206 3.255082 1.517593 3.203668 0.000000 2.156577 4.110467 5.119403 2.720631 1.099046 2.274719 2.187351 4.591645 2.842827 3.300084 4.916828 2.760905 5.534266 0.000000 2.144339 4.748776 5.668773 4.309380 2.261606 1.094871 2.823427 4.506480 2.210318 3.275937 4.862794 3.805492 4.628180 3.204936 0.000000 4.860022 3.444585 1.988298 5.117440 4.623746 5.215009 3.348867 1.120096 6.707973 2.181733 2.203680 3.914347 2.691519 5.459119 4.812339 0.000000 2.618337 6.389432 7.386253 4.931561 2.816760 2.164604 4.279646 6.622944 1.100943 5.170066 7.021002 5.050389 7.202815 2.693439 3.101994 7.225783 0.000000 3.384979 5.867830 7.512344 4.384585 3.043197 2.154788 4.206917 6.523974 1.099232 5.244721 6.563875 4.622453 6.457171 3.121728 2.699993 7.118355 1.773441 0.000000 3.079458 6.800935 7.832748 5.677336 3.522000 2.158779 4.753370 6.828748 1.098941 5.444781 7.193215 5.607746 7.023127 3.879918 2.488179 7.212218 1.762879 1.775917 0.000000 6.173754 1.988915 2.520406 4.171202 5.288396 6.207278 3.813640 2.204911 7.542857 3.449973 1.118564 3.261067 2.201906 5.788459 5.978377 2.716062 8.038604 7.599608 8.289174 0.000000 2.531395 3.928855 2.898600 4.521593 2.749514 3.324281 2.128826 2.225948 4.769716 1.096101 3.506958 3.478856 4.082659 3.617570 3.257414 2.485379 5.090223 5.426516 5.275008 4.376098 0.000000 6.264023 3.362170 4.005991 5.221862 5.663061 5.982399 4.378303 2.920038 7.310891 3.869233 2.179321 4.240029 1.096711 6.490388 5.331166 2.652029 8.080669 7.372450 7.780126 2.526637 4.531834 0.000000 4.819583 2.817988 4.138367 4.069207 4.176411 4.316486 3.117934 2.755789 5.579986 2.969167 2.188573 3.140556 1.096530 5.051884 3.651046 2.851596 6.396896 5.612174 6.052440 3.127406 3.662556 1.773983 0.000000 6.202072 2.539593 4.579824 4.094394 5.262202 5.647579 4.072535 3.493855 6.789705 4.121697 2.162523 3.414821 1.102151 5.910486 5.137239 3.762454 7.558354 6.606555 7.387081 2.583834 5.029634 1.769128 1.762123 0.000000 5.033279 2.907632 0.985921 4.188965 4.407265 5.667251 3.169696 2.003548 6.998062 2.613599 2.677428 3.275236 4.138038 4.701547 5.805389 2.847934 7.160324 7.333569 7.810508 2.708260 3.230244 4.588721 4.536412 4.822194 0.000000 1.3180521 0.5101356 0.4553605 -9.97960 -9.97550 -9.97179 -9.97087 -9.94690 -9.93664 -9.90292 -9.90027 -1.03337 -1.00289 -0.96885 -0.95316 -0.77298 -0.73191 -0.69034 -0.66422 -0.61702 -0.59301 -0.57357 -0.55475 -0.50657 -0.49332 -0.45994 -0.45044 -0.44302 -0.42562 -0.41071 -0.39313 -0.39076 -0.38341 -0.38007 -0.36776 -0.35849 -0.35149 -0.34139 -0.33412 -0.31254 -0.30184 -0.28486 -0.26601 -0.25124 -0.23970 -0.23569 -0.22668 -0.09941 0.00186 0.03471 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80346 -18.78381 -18.77743 -18.76345 -10.03648 -9.97960 -9.97550 -9.97179 -9.97087 -9.94690 -9.93664 -9.90292 -9.90027 -1.03337 -1.00289 -0.96885 -0.95316 -0.77298 -0.73191 -0.69034 -0.66422 -0.61702 -0.59301 -0.57357 -0.55475 -0.50657 -0.49332 -0.45994 -0.45044 -0.44302 -0.42562 -0.41071 -0.39313 -0.39076 -0.38341 -0.38007 -0.36776 -0.35849 -0.35149 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-0.01785 -0.00266 0.00263 -0.01579 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13264 0.85900 0.97127 0.95571 1.20439 0.98631 1.15657 0.39382 0.28435 0.33347 1.13235 0.85929 0.95021 0.87810 1.06329 1.20514 1.17599 0.19363 0.39832 0.35647 1.13231 0.85947 0.94586 0.89767 1.23710 1.23816 0.98182 0.46924 0.45752 0.19141 1.13245 0.85919 0.97546 0.83654 1.25130 1.12543 1.03031 0.40045 0.26982 0.30725 1.17432 0.81397 0.75691 0.60312 0.88547 0.77171 0.94226 0.07316 0.07511 0.12880 1.17443 0.81407 0.77038 0.50226 0.91130 0.74422 0.90575 0.04307 0.06678 0.10894 1.17433 0.81392 0.75794 0.39146 0.91475 0.89502 0.81270 -0.10467 -0.03303 0.20059 1.17438 0.81407 0.74249 0.57427 0.85787 0.88504 0.83471 0.03664 0.07118 0.14273 1.17419 0.81434 0.72895 0.68385 0.87506 0.92864 0.93832 0.13087 0.20713 0.22719 1.17441 0.81398 0.75292 0.55345 0.89832 0.94804 0.75351 0.04492 0.16325 0.18660 1.17445 0.81402 0.74937 0.56629 0.89967 0.82692 0.82426 0.16866 0.04946 0.06670 1.17449 0.81386 0.80076 0.21669 0.80825 0.89853 0.79464 0.09778 0.14293 0.12371 1.17419 0.81434 0.72621 0.68176 0.93092 0.93240 0.87465 0.21513 0.23142 0.13515 0.51011 0.23548 0.51773 0.24610 0.50825 0.25949 0.50719 0.24955 0.50760 0.26014 0.51075 0.26041 0.50806 0.23456 0.50760 0.20166 0.51112 0.25593 0.51241 0.26042 0.50732 0.24069 0.48725 0.16317 -0.5978 -0.5860 -2.9793 3.0947 -72.0215 -91.3286 -72.0733 -2.1557 -1.0928 -3.7443 6.4530 -12.8541 6.4011 -2.1557 -1.0928 -3.7443 -37.2502 14.6607 -4.0479 -6.8371 33.8756 -14.5689 4.3557 -6.1667 -22.2447 -2.6139 -2196.3888 -716.1377 -425.4954 10.9059 59.1240 -7.3566 -16.6725 72.6286 -21.4821 -569.9868 -408.2728 -194.7170 9.7299 10.2140 -13.1311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,9,10,11,6,7,8,5,12,3,4,1,2/CRV:3.3,6.3,9.3,11.1/rA:25OOOO1CCC3CCC3CC3CHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s3;s6;s7s8;s2s8;s2s4s7;s11;s5;s6;s8;s9;s9;s9;s11;s10;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.022492 0.000000 5.079566 3.191656 0.000000 4.344654 2.290496 4.810168 0.000000 1.507285 3.810256 4.674686 2.850416 0.000000 1.518529 4.882866 5.742876 3.967107 1.509211 0.000000 2.542084 2.481646 3.384892 2.421992 1.493998 2.624658 0.000000 4.405899 2.517813 1.481522 4.176721 3.906015 4.754041 2.510580 0.000000 2.576285 6.076438 7.190610 4.717141 2.642302 1.510861 3.966377 6.235584 0.000000 2.896748 2.863556 2.457704 3.638107 2.511966 3.332627 1.366486 1.510918 4.818249 0.000000 5.226991 1.506404 2.510021 3.642944 4.336797 5.191426 2.860421 1.541399 6.562159 2.528294 0.000000 3.891730 1.403379 3.692082 1.252145 2.532882 3.686620 1.497798 2.934334 4.782739 2.498120 2.510601 0.000000 5.629023 2.474833 3.848309 4.221271 4.781715 5.238494 3.491066 2.579099 6.528158 3.253371 1.535213 3.222047 0.000000 2.203888 4.113137 5.222978 2.600434 1.097297 2.230820 2.201288 4.645929 2.822735 3.365493 4.939315 2.738329 5.508631 0.000000 2.184000 4.851628 5.670973 4.357837 2.226768 1.099792 2.799561 4.494912 2.233732 3.217826 4.894316 3.868700 4.675315 3.142820 0.000000 4.897785 3.446012 2.033094 5.168323 4.635523 5.229696 3.353048 1.103462 6.734693 2.166107 2.158601 3.916217 2.692723 5.497768 4.777672 0.000000 2.735802 6.337911 7.406730 4.725761 2.767297 2.163288 4.231452 6.627161 1.103209 5.181523 6.988052 4.964688 7.155640 2.546351 3.130324 7.242123 0.000000 3.497200 6.109266 7.665876 4.634782 3.181603 2.160933 4.325541 6.604513 1.105891 5.302415 6.684734 4.856928 6.480593 3.279904 2.605020 7.118572 1.792887 0.000000 2.996727 6.985937 7.835233 5.779605 3.497595 2.164416 4.779266 6.863511 1.104777 5.428053 7.316090 5.743229 7.194777 3.796950 2.591049 7.229706 1.788635 1.790781 0.000000 6.215475 2.054356 2.566159 4.341022 5.329092 6.266967 3.840219 2.162241 7.633687 3.434875 1.102929 3.326211 2.184217 5.846788 5.993258 2.610643 8.012518 7.751582 8.403674 0.000000 2.495087 3.958591 2.948032 4.532236 2.728608 3.259283 2.129451 2.257837 4.727988 1.096000 3.520103 3.488768 4.107643 3.657194 3.131631 2.528288 5.101143 5.388744 5.147128 4.369989 0.000000 6.255689 3.434530 4.060538 5.298506 5.603386 5.951373 4.315038 2.881742 7.286035 3.777448 2.179049 4.241772 1.105200 6.418217 5.268366 2.564214 7.976326 7.288181 7.845569 2.510255 4.457071 0.000000 4.910372 2.828378 4.264296 4.026598 4.134183 4.344195 3.065820 2.826195 5.587868 2.974934 2.198762 3.079645 1.104303 4.946859 3.683384 2.937902 6.303324 5.518013 6.198851 3.111654 3.712548 1.791456 0.000000 6.390392 2.638698 4.654685 4.262631 5.370704 5.841427 4.143295 3.519914 6.998838 4.168414 2.171264 3.506289 1.102487 5.962829 5.325175 3.739776 7.606075 6.794095 7.733487 2.531218 5.096118 1.788782 1.790961 0.000000 4.924019 2.964217 0.992591 4.285455 4.379863 5.630834 3.176634 2.031163 6.994780 2.599502 2.781720 3.317360 4.253560 4.736655 5.739527 2.868191 7.076012 7.470341 7.723621 2.863442 3.183462 4.673985 4.623535 4.937195 0.000000 1.2742763 0.4992717 0.4453871 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4918 LenP2D= 16925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.43D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.901381125924 -649.987853443458 -0.086472317534 -650.060886184335 -0.073032740877 -649.570803848604 0.490082335731 -650.129074516305 -0.558270667701 -650.162732645526 -0.033658129220 -650.173612208937 -0.010879563411 -650.174076294987 -0.000464086050 -650.174086172518 -0.000009877532 -650.174090488577 -0.000004316058 -650.174074457249 0.000016031328 -650.174074634432 -0.000000177183 -650.174074602448 0.000000031984 -650.174074656998 -0.000000054550 -650.174074663455 -0.000000006457 -650.174074663788 -0.000000000333 -650.174074663827 -0.000000000038 -650.174074663835 -0.000000000008 -650.174074664 18 6.479130434009e+02 -3.174254315584e+03 1.049620549891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35195896e-01 -2.30565258e-01 -1.17214138e+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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002691743 -0.036608532 0.003728084 0.007588859 0.005116364 0.007940346 0.017754132 -0.020085576 0.021564016 -0.043470555 0.047515703 0.038331630 0.006573411 0.008264163 0.003511871 -0.004887684 0.012542895 0.001256070 -0.013629700 0.019397791 0.008302687 0.003356974 0.006193753 -0.016219848 -0.011506968 0.004302184 0.000261913 0.012584094 -0.021174078 -0.016281234 0.012829001 -0.007092867 -0.009679329 0.024983104 -0.036980098 -0.026509240 0.003112868 0.009991545 -0.009489895 -0.003225247 0.004655303 -0.003561076 0.005223891 0.003178286 -0.001079296 -0.004975234 0.009870674 0.004242887 0.002739152 -0.001163854 0.002962762 0.000579707 0.004328442 -0.001340302 -0.001650200 -0.001502755 -0.003798896 -0.006018189 -0.007792743 -0.008979326 -0.002978211 0.001449628 0.002213140 0.003357270 -0.003895075 -0.002436732 -0.005547530 -0.003225390 -0.000027914 0.001730002 0.001172263 0.001262394 -0.001831205 0.001541975 0.003825288 0.047515703 0.013836643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.188661338386 -650.188709581741 -0.000048243355 -650.188709003548 0.000000578193 -650.188750433168 -0.000041429620 -650.188750132225 0.000000300943 -650.188750583031 -0.000000450805 -650.188750599493 -0.000000016462 -650.188750628247 -0.000000028754 -650.188750628676 -0.000000000429 -650.188750628746 -0.000000000070 -650.188750628767 -0.000000000020 -650.188750628771 -0.000000000005 -650.188750629 12 6.472121807409e+02 -3.152411520739e+03 1.039161076325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811477 -18.784937 -18.781808 -18.767551 -10.041384 -9.983757 -9.982350 -9.972785 -9.971652 -9.953052 -9.942241 -9.911962 -9.905777 -1.011532 -0.975052 -0.951822 -0.938359 -0.769580 -0.734114 -0.690245 -0.664806 -0.617133 -0.587727 -0.576892 -0.548528 -0.500677 -0.488361 -0.455565 -0.450801 -0.436179 -0.418120 -0.409101 -0.393024 -0.388740 -0.379863 -0.377825 -0.365885 -0.363461 -0.349615 -0.342995 -0.331418 -0.314564 -0.301433 -0.291160 -0.267210 -0.253463 -0.240213 -0.236975 -0.226682 -0.109220 -0.011856 0.023410 0.028996 0.046665 0.052040 0.076126 0.091857 0.095070 0.098331 0.110470 0.112468 0.121720 0.128549 0.139294 0.144846 0.152451 0.159309 0.167199 0.178246 0.178822 0.193936 0.210772 0.214862 0.234420 0.240763 0.248675 0.250509 0.258329 0.267942 0.282460 0.289719 0.298553 0.315871 0.321041 0.331862 0.345868 0.354198 0.362850 0.372795 0.377404 0.387927 0.391612 0.419199 0.426147 0.430942 0.459137 0.473561 0.486964 0.502626 0.510040 0.525524 0.565780 0.595526 0.608381 0.647321 0.673481 0.703736 0.739499 0.746396 0.762411 0.779835 0.818704 0.850762 0.853971 0.858250 0.882113 0.897310 0.910145 0.925021 0.949434 0.962655 0.983786 1.014323 1.018628 1.044430 1.059102 1.070017 1.084483 1.092962 1.112605 1.150404 1.158210 1.205096 1.250153 1.288208 1.339159 1.353438 1.598744 1.632951 1.723784 1.776181 22.297217 22.460905 22.480126 22.516205 22.576614 22.606156 22.617876 22.622377 22.695396 41.471175 41.485853 41.518661 41.561119 29.115511 29.118118 29.118182 29.116913 15.956304 15.958815 15.959080 15.958375 15.955955 15.953738 15.954423 15.956145 15.956204 2.472239 2.295531 2.522540 2.738643 1.721332 1.661345 1.583953 1.618690 1.650506 1.788203 1.747254 1.446757 1.380853 1.601392 1.385407 1.444585 1.368854 1.479697 1.541062 1.374249 1.295643 1.848828 1.652287 1.381175 1.242602 1.376408 1.398622 1.605368 1.930560 1.991487 1.993075 2.317950 1.746708 2.270671 2.314229 2.339624 1.868049 2.161263 2.233749 2.132327 2.019756 1.937616 1.202567 1.230251 1.357090 1.235181 1.330068 1.557997 1.536930 1.358589 1.712976 1.242482 1.202115 1.196269 1.153801 1.593184 1.580917 1.695904 1.441669 1.610970 1.417631 1.732489 1.322986 1.485225 1.289300 2.171617 1.519646 1.487068 1.484279 1.887392 1.842010 1.930581 1.641238 2.009413 2.519002 2.027351 2.116288 1.695953 2.107445 2.347243 2.217183 1.852655 1.737360 1.967950 1.947393 2.834862 2.031508 2.475466 2.097909 1.968759 2.498845 2.448069 2.327351 2.328024 2.591137 2.641928 2.532250 2.603877 2.713922 2.759542 2.940776 2.725393 3.061249 3.033628 2.788866 2.853516 2.894406 2.870945 2.802149 3.041477 3.029827 2.716330 2.590862 2.661149 2.637942 2.667444 2.696308 2.678528 3.102576 2.752095 2.678882 2.819822 3.182330 2.851712 4.804983 5.090293 5.130705 5.343963 57.413860 57.414336 57.412669 57.396546 57.402208 57.387544 57.382220 57.380198 57.391482 105.851863 105.847451 105.844868 105.839193 6.472121807409D+02 PT1168.300S 2018-03-29T13:34:58.000+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 O O O O C C C C C C C C C H H H H H H H H H H H H -0.277534 -0.212780 -0.410549 -0.188220 -0.224819 -0.041196 0.176988 -0.133370 -0.708539 -0.289394 -0.139805 0.128366 -0.716176 0.254407 0.236175 0.232263 0.243267 0.232267 0.228842 0.257377 0.290743 0.232948 0.227169 0.251993 0.349576 0.00000 -9.98376 -9.98235 -9.97279 -9.97165 -9.95305 -9.94224 -9.91196 -9.90578 -1.01153 -0.97505 -0.95182 -0.93836 -0.76958 -0.73411 -0.69024 -0.66481 -0.61713 -0.58773 -0.57689 -0.54853 -0.50068 -0.48836 -0.45557 -0.45080 -0.43618 -0.41812 -0.40910 -0.39302 -0.38874 -0.37986 -0.37783 -0.36588 -0.36346 -0.34962 -0.34299 -0.33142 -0.31456 -0.30143 -0.29116 -0.26721 -0.25346 -0.24021 -0.23698 -0.22668 -0.10922 -0.01186 0.02341 0.02900 0.04666 0.05204 0.07613 0.09186 0.09507 0.09833 0.11047 0.11247 0.12172 0.12855 0.13929 0.14485 0.15245 0.15931 0.16720 0.17825 0.17882 0.19394 0.21077 0.21486 0.23442 0.24076 0.24868 0.25051 0.25833 0.26794 0.28246 0.28972 0.29855 0.31587 0.32104 0.33186 0.34587 0.35420 0.36285 0.37279 0.37740 0.38793 0.39161 0.41920 0.42615 0.43094 0.45914 0.47356 0.48696 0.50263 0.51004 0.52552 0.56578 0.59553 0.60838 0.64732 0.67348 0.70374 0.73950 0.74640 0.76241 0.77984 0.81870 0.85076 0.85397 0.85825 0.88211 0.89731 0.91015 0.92502 0.94943 0.96266 0.98379 1.01432 1.01863 1.04443 1.05910 1.07002 1.08448 1.09296 1.11260 1.15040 1.15821 1.20510 1.25015 1.28821 1.33916 1.35344 1.59874 1.63295 1.72378 1.77618 22.29722 22.46091 22.48013 22.51620 22.57661 22.60616 22.61788 22.62238 22.69540 41.47118 41.48585 41.51866 41.56112 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81148 -18.78494 -18.78181 -18.76755 -10.04138 -9.98376 -9.98235 -9.97279 -9.97165 -9.95305 -9.94224 -9.91196 -9.90578 -1.01153 -0.97505 -0.95182 -0.93836 -0.76958 -0.73411 -0.69024 -0.66481 -0.61713 -0.58773 -0.57689 -0.54853 -0.50068 -0.48836 -0.45557 -0.45080 -0.43618 -0.41812 -0.40910 -0.39302 -0.38874 -0.37986 -0.37783 -0.36588 -0.36346 -0.34962 -0.34299 -0.33142 -0.31456 -0.30143 -0.29116 -0.26721 -0.25346 -0.24021 -0.23698 -0.22668 -0.10922 -0.01186 0.02341 0.02900 0.04666 0.05204 0.07613 0.09186 0.09507 0.09833 0.11047 0.11247 0.12172 0.12855 0.13929 0.14485 0.15245 0.15931 0.16720 0.17825 0.17882 0.19394 0.21077 0.21486 0.23442 0.24076 0.24868 0.25051 0.25833 0.26794 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13274 0.85893 0.97680 0.96882 1.19584 0.95262 1.15706 0.40340 0.29700 0.35629 1.13243 0.85924 0.95398 0.89442 1.04831 1.20782 1.15198 0.20807 0.40986 0.35841 1.13240 0.85939 0.95114 0.91351 1.22426 1.23133 0.96651 0.47368 0.47117 0.19948 1.13255 0.85912 0.97858 0.86172 1.22824 1.11865 1.02084 0.40336 0.30026 0.32059 1.17437 0.81396 0.75624 0.61121 0.88361 0.75323 0.94479 0.07182 0.08197 0.13578 1.17449 0.81405 0.76874 0.51482 0.90865 0.72907 0.89967 0.03457 0.08134 0.10661 1.17439 0.81395 0.75840 0.40818 0.90634 0.88673 0.80371 -0.10179 -0.04347 0.19965 1.17441 0.81405 0.74186 0.58066 0.85441 0.87579 0.83443 0.04308 0.05257 0.15379 1.17421 0.81435 0.72852 0.69080 0.86862 0.92086 0.93854 0.12822 0.20247 0.22404 1.17445 0.81400 0.75371 0.56813 0.89400 0.93893 0.74759 0.04357 0.16467 0.19431 1.17451 0.81399 0.74949 0.58060 0.91609 0.81948 0.79464 0.17757 0.04535 0.05496 1.17458 0.81389 0.79893 0.25303 0.79801 0.87606 0.78336 0.09756 0.13607 0.13086 1.17422 0.81436 0.72567 0.69012 0.93047 0.92799 0.86423 0.21115 0.22063 0.13455 0.50990 0.23173 0.51591 0.25434 0.51351 0.25445 0.50753 0.25505 0.50503 0.26946 0.50693 0.26092 0.51299 0.22402 0.50643 0.20146 0.50755 0.26628 0.50904 0.26325 0.50691 0.23964 0.48508 0.16526 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 O O O O C C C C C C C C C H H H H H H H H H H H H -0.299523 -0.224516 -0.422871 -0.223891 -0.226988 -0.032015 0.193911 -0.125049 -0.690627 -0.293367 -0.126692 0.137666 -0.693372 0.258375 0.229741 0.232044 0.237420 0.225512 0.232149 0.262995 0.292112 0.226169 0.227711 0.253448 0.349660 0.00000 -2.05676048e-01 -1.72111365e-01 -1.40701962e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5228 -0.4375 -3.5763 3.6407 -72.0255 -91.6027 -72.8818 -2.2735 -1.6269 -4.1117 6.8112 -12.7661 5.9549 -2.2735 -1.6269 -4.1117 -40.4048 16.5123 -8.7385 -7.3755 35.0438 -21.1172 5.0202 -7.3254 -24.3313 -4.8634 -2234.7821 -740.9256 -442.4739 9.8399 54.3543 -5.7574 -23.3796 70.2727 -26.5072 -579.8634 -421.6332 -199.3678 10.0746 15.0465 -19.9534 0 -650.1887506 3.898E-9 5.507E-5 5.0639344,-9.4912506,4.4273162,-1.6903217,-1.2095648,-3.0569442 C01 [X(C9H12O4)] -0.205676 -0.1721114 -1.4070196 @ -0.000018081 -0.000120500 0.000011240 0.000077105 0.000012292 -0.000068311 -0.000048154 -0.000021146 -0.000046001 -0.000024409 0.000102446 0.000071099 0.000054153 0.000078649 -0.000028218 -0.000036466 0.000052672 0.000055824 0.000014119 0.000128102 0.000041034 -0.000004463 0.000034875 0.000008542 -0.000041580 -0.000001937 -0.000001191 0.000045479 -0.000072271 0.000001005 -0.000075674 0.000029526 0.000167240 0.000007561 -0.000259942 -0.000113090 -0.000042478 0.000003023 -0.000110005 0.000000727 -0.000005057 0.000000628 -0.000003458 0.000017052 0.000003661 0.000027612 0.000002748 0.000002240 0.000020230 0.000007781 0.000006251 0.000024081 0.000004750 0.000006169 0.000009636 -0.000001026 0.000013981 0.000000087 -0.000005832 -0.000030921 -0.000025140 0.000014756 0.000005620 0.000010115 0.000002283 0.000006059 0.000011483 -0.000015654 0.000006003 0.000000780 -0.000004866 0.000009526 0.000016736 0.000017276 -0.000018387 172.09389999999996 AuxInfo=1/0/N:13,9,10,11,6,7,8,5,12,3,4,1,2/CRV:3.3,6.3,9.3,11.1/rA:25OOOO1CCC3CCC3CC3CHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s3;s6;s7s8;s2s8;s2s4s7;s11;s5;s6;s8;s9;s9;s9;s11;s10;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000284691 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,9,10,11,6,7,8,5,12,3,4,1,2/CRV:3.3,6.3,9.3,11.1/rA:25OOOO1CCC3CCC3CC3CHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s3;s6;s7s8;s2s8;s2s4s7;s11;s5;s6;s8;s9;s9;s9;s11;s10;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-850.inp" -scrdir="/scratch/" chk=000284691-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 000284691 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000315 0.000075 0.033815 0.010510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.990487e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.8495296114 154 360 154 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 172.09389999999996 AuxInfo=1/0/N:13,9,10,11,6,7,8,5,12,3,4,1,2/CRV:3.3,6.3,9.3,11.1/rA:25OOOO1CCC3CCC3CC3CHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s3;s6;s7s8;s2s8;s2s4s7;s11;s5;s6;s8;s9;s9;s9;s11;s10;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.022493 0.000000 5.079566 3.191656 0.000000 4.344654 2.290496 4.810168 0.000000 1.507286 3.810256 4.674685 2.850416 0.000000 1.518529 4.882866 5.742876 3.967106 1.509211 0.000000 2.542085 2.481646 3.384891 2.421992 1.493998 2.624658 0.000000 4.405900 2.517814 1.481521 4.176721 3.906015 4.754041 2.510581 0.000000 2.576285 6.076439 7.190610 4.717141 2.642302 1.510862 3.966378 6.235584 0.000000 2.896748 2.863556 2.457703 3.638106 2.511966 3.332627 1.366486 1.510918 4.818250 0.000000 5.226991 1.506404 2.510021 3.642944 4.336796 5.191426 2.860421 1.541399 6.562159 2.528293 0.000000 3.891731 1.403379 3.692082 1.252144 2.532882 3.686620 1.497798 2.934335 4.782739 2.498120 2.510601 0.000000 5.629023 2.474833 3.848309 4.221270 4.781714 5.238493 3.491065 2.579099 6.528159 3.253370 1.535214 3.222048 0.000000 2.203888 4.113137 5.222978 2.600434 1.097297 2.230820 2.201289 4.645930 2.822735 3.365494 4.939315 2.738329 5.508631 0.000000 2.184001 4.851629 5.670973 4.357836 2.226768 1.099792 2.799561 4.494913 2.233732 3.217827 4.894316 3.868701 4.675315 3.142820 0.000000 4.897785 3.446012 2.033094 5.168322 4.635522 5.229695 3.353048 1.103461 6.734693 2.166107 2.158601 3.916218 2.692723 5.497768 4.777672 0.000000 2.735801 6.337911 7.406729 4.725761 2.767297 2.163288 4.231451 6.627161 1.103208 5.181523 6.988051 4.964688 7.155639 2.546350 3.130323 7.242122 0.000000 3.497200 6.109266 7.665876 4.634782 3.181603 2.160934 4.325542 6.604514 1.105891 5.302415 6.684735 4.856928 6.480593 3.279904 2.605020 7.118572 1.792887 0.000000 2.996727 6.985938 7.835233 5.779605 3.497595 2.164417 4.779266 6.863512 1.104777 5.428054 7.316090 5.743229 7.194777 3.796950 2.591049 7.229706 1.788635 1.790781 0.000000 6.215474 2.054356 2.566158 4.341022 5.329091 6.266966 3.840218 2.162240 7.633687 3.434874 1.102929 3.326212 2.184217 5.846788 5.993258 2.610643 8.012517 7.751581 8.403674 0.000000 2.495088 3.958591 2.948032 4.532235 2.728607 3.259283 2.129451 2.257838 4.727988 1.096001 3.520103 3.488769 4.107642 3.657195 3.131631 2.528288 5.101142 5.388744 5.147128 4.369988 0.000000 6.255690 3.434531 4.060538 5.298506 5.603386 5.951373 4.315038 2.881742 7.286036 3.777448 2.179050 4.241774 1.105201 6.418218 5.268367 2.564214 7.976326 7.288182 7.845569 2.510256 4.457070 0.000000 4.910372 2.828378 4.264295 4.026598 4.134183 4.344195 3.065819 2.826195 5.587868 2.974934 2.198761 3.079645 1.104303 4.946859 3.683384 2.937902 6.303323 5.518013 6.198851 3.111653 3.712547 1.791457 0.000000 6.390393 2.638698 4.654685 4.262631 5.370704 5.841426 4.143295 3.519914 6.998838 4.168413 2.171265 3.506290 1.102487 5.962829 5.325175 3.739776 7.606074 6.794096 7.733487 2.531218 5.096118 1.788782 1.790961 0.000000 4.924019 2.964217 0.992590 4.285455 4.379863 5.630834 3.176634 2.031163 6.994781 2.599502 2.781719 3.317361 4.253560 4.736656 5.739528 2.868190 7.076012 7.470342 7.723621 2.863441 3.183462 4.673984 4.623535 4.937194 0.000000 C9H12O4 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 0 172.09389999999996 AuxInfo=1/0/N:13,9,10,11,6,7,8,5,12,3,4,1,2/CRV:3.3,6.3,9.3,11.1/rA:25OOOO1CCC3CCC3CC3CHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s3;s6;s7s8;s2s8;s2s4s7;s11;s5;s6;s8;s9;s9;s9;s11;s10;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2742764 0.4992717 0.4453871 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4918 LenP2D= 16925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.43D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.923775561860 -649.999160078812 -0.075384516952 -650.041618446586 -0.042458367775 -649.628747346912 0.412871099674 -650.157844021289 -0.529096674376 -650.183214393657 -0.025370372368 -650.188323716684 -0.005109323028 -650.188692805654 -0.000369088970 -650.188706830967 -0.000014025313 -650.188711114902 -0.000004283935 -650.188718514436 -0.000007399534 -650.188718517486 -0.000000003050 -650.188718632750 -0.000000115265 -650.188718670050 -0.000000037300 -650.188718694802 -0.000000024752 -650.188718695179 -0.000000000376 -650.188718695194 -0.000000000015 -650.188718695211 -0.000000000018 -650.188718695 18 6.472123633161e+02 -3.152411918816e+03 1.039161307193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097392. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 1.93D+02 6.73D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 8.73D+01 1.92D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 2.83D-01 5.05D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 1.95D-04 1.00D-03. 49 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 1.76D-08 1.36D-05. 3 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 1.66D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 5.45D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 354 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.599 13.360 102.222 -2.228 -5.581 89.153 216.851 49.937 220.156 -11.274 -27.811 152.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT942.200S 2018-03-29T13:38:56.000+02:00 -18.81147 -18.78494 -18.78180 -18.76755 -10.04138 -9.98375 -9.98235 -9.97279 -9.97165 -9.95304 -9.94223 -9.91196 -9.90578 -1.01153 -0.97505 -0.95182 -0.93836 -0.76958 -0.73411 -0.69025 -0.66480 -0.61713 -0.58772 -0.57689 -0.54853 -0.50067 -0.48836 -0.45556 -0.45080 -0.43617 -0.41812 -0.40910 -0.39302 -0.38874 -0.37986 -0.37782 -0.36589 -0.36346 -0.34961 -0.34299 -0.33142 -0.31456 -0.30143 -0.29116 -0.26721 -0.25346 -0.24021 -0.23697 -0.22668 -0.10922 -0.01185 0.02341 0.02899 0.04666 0.05204 0.07613 0.09186 0.09507 0.09834 0.11047 0.11248 0.12172 0.12855 0.13929 0.14485 0.15246 0.15930 0.16722 0.17824 0.17882 0.19394 0.21077 0.21486 0.23443 0.24076 0.24869 0.25049 0.25830 0.26795 0.28245 0.28972 0.29857 0.31587 0.32104 0.33187 0.34588 0.35422 0.36285 0.37278 0.37742 0.38796 0.39162 0.41920 0.42615 0.43094 0.45918 0.47358 0.48697 0.50264 0.51004 0.52553 0.56576 0.59553 0.60839 0.64732 0.67347 0.70373 0.73952 0.74643 0.76241 0.77983 0.81873 0.85077 0.85397 0.85826 0.88212 0.89732 0.91017 0.92501 0.94946 0.96265 0.98377 1.01432 1.01862 1.04444 1.05910 1.07001 1.08448 1.09295 1.11260 1.15040 1.15820 1.20509 1.25014 1.28820 1.33916 1.35341 1.59876 1.63295 1.72379 1.77619 22.29723 22.46090 22.48013 22.51621 22.57662 22.60616 22.61788 22.62237 22.69541 41.47118 41.48585 41.51866 41.56112 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 O O O O C C C C C C C C C H H H H H H H H H H H H -0.299516 -0.224563 -0.422917 -0.223910 -0.226986 -0.032082 0.194020 -0.124748 -0.690686 -0.293478 -0.126863 0.137751 -0.693318 0.258363 0.229737 0.231987 0.237445 0.225533 0.232177 0.263022 0.292104 0.226155 0.227685 0.253448 0.349638 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.299516 -0.224563 -0.073278 -0.223910 0.031377 0.197655 0.194020 0.107239 0.004471 -0.001374 0.136159 0.137751 0.013970 0.00000 1.22216243e-01 -3.02114024e-01 1.39486866e+00 1.34599462e+02 1.33604946e+01 1.02222308e+02 -2.22794725e+00 -5.58091382e+00 8.91529401e+01 -20.8017 -3.9606 0.0008 0.0009 0.0010 10.8823 39.7445 54.6450 88.8781 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 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 39.1023 54.5324 88.8450 122.9532 133.1270 165.6732 194.6400 208.7093 225.9719 279.6539 306.4985 324.4836 355.6737 387.8311 418.8231 462.6060 471.2994 522.6532 539.9987 561.4266 698.8661 703.6857 739.3161 789.0401 808.7948 834.1505 876.7380 912.5900 921.7215 960.4175 1000.8952 1012.8557 1021.7892 1041.4992 1055.2860 1110.4394 1118.4967 1136.1679 1146.4334 1186.8596 1217.5340 1232.4248 1283.7258 1306.4640 1315.9807 1339.5088 1353.3435 1366.2522 1392.4235 1395.3916 1416.0265 1460.4590 1467.5122 1470.9490 1475.9515 1616.5795 1654.8027 2988.4373 2993.7231 3057.5006 3066.7794 3079.6160 3081.0163 3092.0990 3103.9273 3107.3976 3111.9799 3147.1020 3543.1101 4.1431 4.0873 5.5972 4.3573 3.6390 2.2887 1.4661 1.6109 1.5531 3.5461 3.6151 2.2167 1.7653 3.4049 4.0344 5.4980 5.2576 6.3901 4.8270 4.2887 5.4333 5.5625 5.2451 3.1067 4.4554 2.7830 4.0050 1.5870 2.6123 3.0256 1.7365 1.4649 1.7799 1.4741 3.4488 2.2323 1.4950 1.9463 1.5395 2.6121 1.3994 1.4416 1.4880 1.4359 1.5582 1.7347 1.4297 1.1760 1.2100 1.2604 2.5399 1.0934 1.0515 1.0634 1.0502 11.3036 8.8178 1.0363 1.0363 1.0850 1.0891 1.0949 1.0952 1.0976 1.0982 1.0999 1.0890 1.0925 1.0664 0.0037 0.0072 0.0260 0.0388 0.0380 0.0370 0.0327 0.0413 0.0467 0.1634 0.2001 0.1375 0.1316 0.3017 0.4170 0.6932 0.6881 1.0284 0.8293 0.7965 1.5635 1.6228 1.6891 1.1396 1.7172 1.1409 1.8138 0.7787 1.3076 1.6443 1.0250 0.8854 1.0949 0.9421 2.2629 1.6217 1.1020 1.4803 1.1921 2.1679 1.2222 1.2900 1.4448 1.4440 1.5899 1.8338 1.5428 1.2933 1.3822 1.4459 3.0007 1.3741 1.3342 1.3557 1.3479 17.4045 14.2266 5.4527 5.4720 5.9762 6.0351 6.1182 6.1255 6.1830 6.2337 6.2574 6.2135 6.3752 7.8878 2.0542 4.2170 3.5835 2.0111 7.8894 0.4083 0.5658 0.1677 1.2404 2.4189 0.4115 29.0761 95.4615 11.2888 7.7954 2.5891 6.1087 2.6295 1.5549 6.5939 13.4742 18.0708 3.7566 4.2770 40.9134 6.3810 25.7940 6.5788 98.5524 46.9060 11.7113 14.1741 51.2213 32.2233 142.2749 14.8790 1.2503 8.5521 12.5011 19.9100 55.6682 3.4756 10.9156 2.0174 3.8543 13.0323 25.3319 26.3297 28.8124 12.8260 30.8411 11.6683 9.2201 13.0201 4.6107 219.0828 58.1177 17.4724 11.9386 15.0850 2.0468 7.4580 17.6813 31.0168 22.2831 18.5484 16.4290 0.3982 14.6154 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.05 0.24 0.04 0.02 0.06 -0.08 0.12 -0.12 0.06 -0.06 0.01 -0.02 -0.11 -0.03 -0.02 0.15 0.00 -0.02 -0.08 -0.03 -0.05 -0.01 -0.07 -0.03 0.18 -0.12 -0.05 -0.07 -0.06 0.02 0.00 0.04 0.03 -0.05 0.01 0.10 -0.09 0.05 -0.02 -0.28 -0.14 -0.01 0.34 0.03 -0.09 -0.05 -0.12 -0.03 -0.05 -0.14 -0.06 0.28 -0.35 -0.01 0.33 0.02 0.02 0.07 0.07 -0.08 -0.08 -0.07 0.09 -0.09 0.04 0.11 -0.16 0.01 0.16 -0.08 0.12 -0.08 0.19 -0.08 -0.02 -0.04 0.06 0.01 0.01 -0.03 0.05 -0.08 0.01 0.09 0.06 0.22 -0.01 -0.04 0.00 0.08 0.03 -0.06 0.00 0.00 0.07 -0.02 0.00 0.01 0.09 0.00 -0.24 -0.01 0.01 0.06 -0.07 0.01 -0.09 0.03 0.02 0.10 -0.24 0.04 -0.08 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