Gaussian 09 GINC-KIMIK2080 CBGUSER 000296675 EM64L-G09RevD.01 22-Apr-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 224.1699999999999 0 1 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,8,7,5,3,4,9,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s4;s2s5s8;s3;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5956.inp" -scrdir="/scratch/" chk=000296675.chk nprocshared=4 mem=3GB #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 000296675 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 R28 R29 R30 1 2 3 3 3 4 4 4 5 5 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 6 9 5 6 10 6 7 8 9 11 12 13 9 19 14 20 15 21 16 22 17 23 15 24 25 18 26 18 27 28 1.2108 1.2119 1.4076 1.4972 1.3975 1.513 1.4755 1.3415 1.4975 1.3966 1.4045 1.4063 1.4894 1.0953 1.4023 1.0941 1.4024 1.0942 1.3972 1.0926 1.3963 1.0892 1.3951 1.0906 1.0906 1.3982 1.0894 1.3991 1.089 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 6 6 6 7 3 3 9 1 1 3 4 4 12 4 4 9 2 2 5 3 3 14 5 5 15 7 7 16 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 10 10 7 8 8 9 11 11 3 4 4 12 13 13 9 19 19 5 8 8 14 20 20 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 120.8304 119.8837 119.2733 117.6015 120.2753 122.1224 120.227 120.0362 119.7368 121.5558 122.4203 116.0155 120.7571 119.5927 119.6493 123.546 122.2141 114.24 122.3845 121.5542 116.0486 119.925 119.5389 120.5353 119.8926 119.4771 120.63 119.985 119.9303 120.078 120.0249 120.1167 119.8562 120.1457 119.6668 120.187 120.1135 119.6897 120.1966 120.2341 119.7202 120.0452 120.1699 119.8561 119.974 119.9334 120.0538 120.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 10 10 5 5 10 10 5 5 6 6 7 7 8 8 6 6 8 8 6 6 7 7 3 3 11 11 3 3 9 9 4 4 13 13 4 4 12 12 4 4 19 19 3 3 20 20 5 5 21 21 7 7 22 22 7 7 23 23 10 10 24 24 12 12 26 26 13 13 27 27 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 6 6 6 6 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 9 11 9 11 1 4 1 4 14 20 14 20 1 3 1 3 12 13 12 13 9 19 9 19 2 8 2 8 15 21 15 21 16 22 16 22 17 23 17 23 2 5 2 5 15 24 15 24 14 25 14 25 18 26 18 26 18 27 18 27 11 25 11 25 17 28 17 28 16 28 16 28 1.5331 -178.5057 -179.7708 0.1904 163.4539 -15.5198 -15.2501 165.7762 0.3349 -179.3348 179.0514 -0.6183 17.2125 -163.8235 -162.4628 16.5012 -45.9595 134.3841 133.7094 -45.9471 -3.2658 176.7021 177.074 -2.9581 -169.5293 11.7486 10.5094 -168.2128 -0.5382 179.288 179.4232 -0.7506 -178.9946 1.9465 0.6617 -178.3973 179.2656 -1.2692 -0.3947 179.0705 170.2002 -11.0662 -9.77 168.9636 -0.513 179.7344 179.1534 -0.5993 0.3614 -179.7894 -179.4628 0.3865 -0.4056 179.8562 178.6519 -1.0862 -0.1301 179.8559 -179.5968 0.3893 0.1648 -179.6837 179.9161 0.0676 -0.1211 -179.9192 179.6162 -0.1819 0.3895 -179.8122 -179.5964 0.2018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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= 7396 LenP2D= 24864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.72D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00415 0.01070 0.01250 0.01437 0.01608 0.01707 0.01790 0.01891 0.02010 0.02061 0.02071 0.02087 0.02088 0.02099 0.02101 0.02104 0.02107 0.02112 0.02114 0.02120 0.02122 0.02125 0.02209 0.04213 0.04302 0.15345 0.15924 0.15981 0.15996 0.15999 0.16000 0.16000 0.16001 0.16007 0.16026 0.21736 0.21993 0.22003 0.22017 0.22628 0.23617 0.23930 0.24511 0.24722 0.24997 0.25016 0.25505 0.28487 0.31186 0.31938 0.32736 0.34164 0.34325 0.34332 0.34374 0.34744 0.34754 0.34884 0.34905 0.34932 0.34971 0.35757 0.39684 0.40280 0.41620 0.41711 0.44365 0.44505 0.45273 0.45578 0.45705 0.45905 0.46023 0.47568 0.47983 0.55668 0.76984 0.99300 RFO step: Lambda=-5.17555788D-08. 1 2 0.00050482 0.00000014 0.00000009 0.00000004 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 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.40253 2.41146 2.69030 2.83152 2.67744 2.85778 2.80713 2.60950 2.82252 2.67337 2.69193 2.69397 2.78779 2.07115 2.66479 2.06836 2.66557 2.06870 2.66546 2.06335 2.66213 2.07109 2.67926 2.06946 2.06963 2.67193 2.06992 2.67435 2.07002 2.07043 2.11778 2.08692 2.07843 2.09774 2.07178 2.11360 2.08989 2.09591 2.09739 2.10122 2.11999 2.06182 2.12865 2.08793 2.06633 2.17223 2.10756 2.00304 2.12810 2.10259 2.05245 2.09700 2.06603 2.12015 2.09453 2.06420 2.12446 2.10312 2.08883 2.09122 2.11114 2.08648 2.08493 2.09698 2.09322 2.09299 2.09503 2.09477 2.09338 2.10341 2.08524 2.09453 2.09587 2.09049 2.09677 2.08642 2.09892 2.09782 -0.01128 3.13011 -3.14128 0.00011 -3.09639 0.02634 0.03366 -3.12678 -0.00242 3.13620 -3.13268 0.00594 -0.02291 3.13775 3.10669 -0.01584 -0.63531 2.53219 2.51857 -0.59711 -0.00972 3.10161 3.11976 -0.05209 3.13812 -0.01359 -0.00327 3.12820 0.00207 -3.13935 -3.13973 0.00204 -3.10227 0.03463 0.01373 -3.13256 3.10963 -0.07031 -0.00698 3.09627 -3.12666 0.02490 0.04358 -3.08805 0.00255 -3.14057 -3.13597 0.00409 -0.00194 3.14001 3.13947 -0.00176 -0.01061 3.13304 3.13569 -0.00385 -0.00300 3.12740 -3.10628 0.02412 -0.00037 3.14086 -3.14043 0.00080 0.00041 -3.13374 3.13994 0.00578 0.00636 3.14052 -3.12400 0.01016 0.00009 0.00006 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00015 -0.00012 -0.00013 -0.00010 0.00000 0.00002 -0.00001 0.00000 0.00015 0.00011 0.00018 0.00014 -0.00002 -0.00006 -0.00005 -0.00009 -0.00008 -0.00007 -0.00005 -0.00004 0.00007 0.00004 0.00007 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00009 0.00006 -0.00005 -0.00006 0.00004 0.00008 -0.00003 -0.00003 -0.00003 0.00004 0.00000 -0.00007 -0.00007 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00006 0.00002 0.00004 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00009 0.00009 -0.00001 0.00009 -0.00003 -0.00005 0.00015 -0.00004 -0.00010 -0.00007 -0.00003 0.00010 -0.00002 -0.00015 0.00016 0.00004 0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00006 0.00007 -0.00002 -0.00004 -0.00010 0.00015 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00037 0.00021 0.00018 0.00002 -0.00050 -0.00046 -0.00031 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0.00000 0.00004 -0.00003 -0.00001 -0.00006 0.00007 -0.00001 -0.00004 -0.00010 0.00015 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00004 -0.00004 0.00000 0.00040 0.00024 0.00018 0.00002 -0.00066 -0.00058 -0.00044 -0.00036 0.00006 0.00015 -0.00015 -0.00006 0.00083 0.00075 0.00009 0.00000 -0.00049 -0.00024 0.00027 0.00052 0.00076 0.00079 0.00001 0.00004 0.00042 0.00031 0.00058 0.00048 -0.00008 -0.00012 -0.00024 -0.00029 0.00001 0.00005 -0.00024 -0.00020 -0.00001 0.00019 0.00023 0.00043 -0.00104 -0.00093 -0.00106 -0.00096 -0.00009 -0.00011 -0.00018 -0.00020 0.00005 0.00010 0.00010 0.00015 0.00007 0.00001 0.00003 -0.00004 -0.00005 -0.00003 -0.00024 -0.00022 0.00003 -0.00002 0.00005 0.00000 0.00012 0.00003 0.00019 0.00009 -0.00013 -0.00004 -0.00015 -0.00006 2.40264 2.41154 2.69025 2.83144 2.67748 2.85785 2.80711 2.60948 2.82247 2.67341 2.69193 2.69390 2.78771 2.07118 2.66480 2.06835 2.66555 2.06870 2.66546 2.06335 2.66218 2.07111 2.67929 2.06946 2.06963 2.67194 2.06993 2.67434 2.07002 2.07043 2.11779 2.08694 2.07840 2.09766 2.07187 2.11359 2.08998 2.09587 2.09734 2.10136 2.11994 2.06172 2.12858 2.08789 2.06642 2.17221 2.10741 2.00321 2.12814 2.10259 2.05241 2.09702 2.06601 2.12015 2.09457 2.06417 2.12445 2.10306 2.08890 2.09121 2.11110 2.08638 2.08509 2.09694 2.09322 2.09302 2.09502 2.09475 2.09341 2.10341 2.08525 2.09452 2.09584 2.09049 2.09680 2.08646 2.09888 2.09783 -0.01088 3.13035 -3.14110 0.00013 -3.09705 0.02577 0.03322 -3.12714 -0.00235 3.13636 -3.13283 0.00588 -0.02208 3.13850 3.10677 -0.01583 -0.63580 2.53195 2.51885 -0.59659 -0.00896 3.10240 3.11977 -0.05205 3.13854 -0.01328 -0.00269 3.12868 0.00199 -3.13947 -3.13997 0.00175 -3.10226 0.03468 0.01348 -3.13276 3.10962 -0.07012 -0.00674 3.09670 -3.12770 0.02397 0.04252 -3.08901 0.00246 -3.14067 -3.13615 0.00389 -0.00190 3.14011 3.13957 -0.00161 -0.01054 3.13305 3.13571 -0.00388 -0.00305 3.12737 -3.10652 0.02391 -0.00033 3.14085 -3.14038 0.00080 0.00054 -3.13371 3.14012 0.00587 0.00622 3.14047 -3.12416 0.01009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.002377 0.000505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.924802e-08 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 R27 R28 R29 R30 1 2 3 3 3 4 4 4 5 5 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 6 9 5 6 10 6 7 8 9 11 12 13 9 19 14 20 15 21 16 22 17 23 15 24 25 18 26 18 27 28 1.2714 1.2761 1.4236 1.4984 1.4168 1.5123 1.4855 1.3809 1.4936 1.4147 1.4245 1.4256 1.4752 1.096 1.4101 1.0945 1.4106 1.0947 1.4105 1.0919 1.4087 1.096 1.4178 1.0951 1.0952 1.4139 1.0954 1.4152 1.0954 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 6 6 6 7 3 3 9 1 1 3 4 4 12 4 4 9 2 2 5 3 3 14 5 5 15 7 7 16 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 10 10 7 8 8 9 11 11 3 4 4 12 13 13 9 19 19 5 8 8 14 20 20 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 121.3398 119.5719 119.085 120.1916 118.7043 121.1004 119.7419 120.0866 120.1715 120.391 121.4664 118.1335 121.9625 119.6296 118.3919 124.4595 120.7545 114.7655 121.9313 120.4695 117.5966 120.1493 118.3746 121.4759 120.0075 118.2701 121.7224 120.5001 119.6811 119.8182 120.9593 119.5466 119.458 120.1479 119.9328 119.9192 120.0367 120.0218 119.9416 120.5165 119.4755 120.0079 120.0844 119.7765 120.1359 119.5431 120.259 120.1965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 10 10 5 5 10 10 5 5 6 6 7 7 8 8 6 6 8 8 6 6 7 7 3 3 11 11 3 3 9 9 4 4 13 13 4 4 12 12 4 4 19 19 3 3 20 20 5 5 21 21 7 7 22 22 7 7 23 23 10 10 24 24 12 12 26 26 13 13 27 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 5 6 6 6 6 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 9 11 9 11 1 4 1 4 14 20 14 20 1 3 1 3 12 13 12 13 9 19 9 19 2 8 2 8 15 21 15 21 16 22 16 22 17 23 17 23 2 5 2 5 15 24 15 24 14 25 14 25 18 26 18 26 18 27 18 27 11 25 11 25 17 28 17 28 16 28 16 -0.6461 179.3422 -179.9821 0.0061 -177.4103 1.5093 1.9289 -179.1515 -0.1385 179.6913 -179.4895 0.3402 -1.3125 179.7801 178.0 -0.9074 -36.4006 145.0838 144.3037 -34.2119 -0.5567 177.7093 178.7493 -2.9847 179.801 -0.7788 -0.1872 179.2329 0.1186 -179.8716 -179.8932 0.1166 -177.7467 1.9842 0.7865 -179.4826 178.1688 -4.0285 -0.3997 177.403 -179.1444 1.4266 2.4968 -176.9323 0.1464 -179.9412 -179.678 0.2345 -0.1114 179.9094 179.8785 -0.1007 -0.6079 179.51 179.6616 -0.2205 -0.1719 179.1868 -177.9765 1.3822 -0.021 179.9582 -179.9335 0.0457 0.0237 -179.5503 179.9051 0.3312 0.3641 179.9383 -178.9923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,8,7,5,3,4,9,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s4;s2s5s8;s3;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.301117 0.000000 2.367497 3.623046 0.000000 2.391563 3.577709 2.553089 0.000000 3.612678 2.378043 1.407582 2.906902 0.000000 1.210767 4.128357 1.497232 1.513045 2.526488 0.000000 2.880937 4.826066 3.878329 1.475504 4.372841 2.556392 0.000000 3.563951 2.361439 2.874621 1.341467 2.533714 2.476977 2.466089 0.000000 4.115985 1.211909 2.519108 2.495247 1.497457 2.928984 3.859830 1.489449 0.000000 2.836080 4.798326 1.397482 3.825949 2.427837 2.498175 5.004515 4.267214 3.800559 0.000000 4.781545 2.852887 2.428923 4.298270 1.396578 3.805531 5.758211 3.811562 2.503490 2.802922 0.000000 2.844136 5.908055 4.544398 2.503886 5.274519 3.063406 1.404527 3.618519 4.921498 5.486321 6.659856 0.000000 4.134885 5.261785 4.864740 2.490865 5.164779 3.718873 1.406350 3.027799 4.458114 6.005357 6.484460 2.429978 0.000000 4.230502 5.047977 2.423739 4.967331 2.798354 3.789560 6.253077 5.129609 4.295785 1.402268 2.424077 6.832758 7.171705 0.000000 5.027373 4.251459 2.800073 5.156368 2.422653 4.297059 6.568419 4.948174 3.792900 2.424378 1.402374 7.333782 7.377102 1.395107 0.000000 4.079166 7.119451 5.896688 3.782208 6.626145 4.410718 2.426145 4.801854 6.191872 6.787610 8.014779 1.397154 2.798554 8.152584 8.689694 0.000000 5.059583 6.595929 6.144688 3.773531 6.538732 4.885921 2.427499 4.376355 5.832043 7.210073 7.869267 2.799881 1.396326 8.435625 8.724616 2.421730 0.000000 5.040284 7.417218 6.583728 4.278559 7.169338 5.168517 2.803178 5.109550 6.577247 7.552308 8.547208 2.423718 2.422971 8.873000 9.311906 1.398223 1.399089 0.000000 4.498548 2.579367 3.964525 2.136769 3.491133 3.494318 2.729666 1.095309 2.181224 5.354779 4.651077 3.917328 2.878513 6.173136 5.882844 4.891965 4.112452 4.973463 0.000000 2.544787 5.749248 2.158152 4.165880 3.417441 2.692416 5.107206 4.884667 4.675617 1.094096 3.896947 5.358635 6.160332 2.173103 3.418490 6.568931 7.233037 7.414247 5.968839 0.000000 5.732107 2.557291 3.417775 4.916430 2.156802 4.681299 6.364375 4.158027 2.700309 3.897105 1.094248 7.353630 6.969491 3.419088 2.174329 8.687331 8.365375 9.135498 4.802975 4.991077 0.000000 2.333386 5.990927 4.264139 2.723507 5.122582 2.818794 2.167467 3.876538 4.970004 5.071167 6.460440 1.092625 3.420862 6.425419 7.018534 2.162414 3.892328 3.413683 4.366470 4.861092 7.221038 0.000000 4.637955 4.799820 4.857391 2.703209 4.923226 3.985840 2.168266 2.834676 4.119806 6.033757 6.138945 3.418708 1.089200 7.058651 7.104487 3.887716 2.156467 3.408677 2.545373 6.336228 6.511135 4.323033 0.000000 4.899691 6.120197 3.409668 5.934901 3.888936 4.657928 7.148740 6.188565 5.386364 2.160924 3.413856 7.632299 8.080565 1.090585 2.160041 8.914100 9.297041 9.673809 7.241651 2.497960 4.322854 7.166955 8.000789 0.000000 6.097854 4.921897 3.890679 6.216252 3.408805 5.387642 7.637242 5.918823 4.663345 3.414117 2.161285 8.421966 8.404558 2.160161 1.090608 9.778527 9.762023 10.384675 6.796365 4.321901 2.500081 8.099739 8.073221 2.492021 0.000000 4.548088 7.992667 6.581677 4.657471 7.405609 5.086331 3.412040 5.718688 7.054401 7.361014 8.780754 2.155887 3.887909 8.748199 9.377657 1.089358 3.409528 2.160318 5.853656 7.027721 9.495855 2.484884 4.977062 9.443774 10.467251 0.000000 6.052508 7.149898 6.974447 4.645567 7.266966 5.808498 3.414040 5.075713 6.486794 8.044782 8.544350 3.888871 2.156301 9.214153 9.436123 3.408576 1.089002 2.160044 4.667290 8.106056 8.967782 4.981275 2.480696 10.080167 10.440791 4.309037 0.000000 6.024331 8.459926 7.653965 5.367461 8.256965 6.228467 3.892100 6.174282 7.649356 8.585565 9.632956 3.409981 3.409044 9.918282 10.386549 2.160050 2.160389 1.088924 5.973421 8.392979 10.216667 4.311941 4.306409 10.692742 11.459538 2.488994 2.487833 0.000000 1.0161041 0.2525901 0.2133944 -9.93449 -9.93310 -9.92861 -9.92826 -9.92822 -9.92651 -9.92552 -9.92489 -9.91395 -9.91183 -9.91120 -9.90915 -9.90837 -1.00364 -0.99402 -0.81675 -0.80097 -0.76754 -0.71875 -0.70873 -0.68736 -0.68248 -0.62949 -0.59398 -0.58607 -0.55661 -0.54444 -0.52894 -0.48830 -0.48528 -0.46665 -0.44298 -0.43181 -0.41936 -0.41529 -0.40542 -0.40201 -0.39792 -0.39080 -0.38348 -0.37728 -0.37403 -0.37151 -0.34536 -0.33735 -0.33547 -0.32498 -0.31621 -0.31161 -0.27877 -0.25678 -0.25160 -0.23844 -0.22866 -0.22571 -0.21412 -0.14208 -0.08066 -0.06439 -0.04170 -0.03142 -0.00846 0.03247 0.08889 0.09389 0.09878 0.11516 0.11594 0.12201 0.12881 0.13105 0.13725 0.14410 0.15382 0.15798 0.16788 0.17970 0.18568 0.19588 0.20499 0.21162 0.21642 0.22191 0.23486 0.24459 0.25460 0.25875 0.26229 0.26981 0.28340 0.28695 0.28829 0.29779 0.30957 0.31576 0.31990 0.32942 0.33834 0.34275 0.34646 0.35005 0.35370 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AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,8,7,5,3,4,9,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s4;s2s5s8;s3;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.490340 0.000000 2.406021 3.693601 0.000000 2.431168 3.666270 2.582444 0.000000 3.694779 2.423929 1.423647 2.954444 0.000000 1.271363 4.219620 1.498374 1.512274 2.547715 0.000000 2.929885 4.885559 3.947627 1.485470 4.439878 2.598660 0.000000 3.650882 2.390379 2.884200 1.380889 2.539419 2.489938 2.496518 0.000000 4.214828 1.276088 2.523372 2.527547 1.493611 2.944026 3.884432 1.475236 0.000000 2.834096 4.876150 1.416839 3.876178 2.454612 2.513269 5.110409 4.300799 3.820753 0.000000 4.864197 2.882950 2.459143 4.368975 1.414685 3.840534 5.854417 3.839715 2.521140 2.832083 0.000000 2.899454 6.090153 4.562127 2.544833 5.333513 3.102669 1.424507 3.728126 5.018292 5.483169 6.722473 0.000000 4.222191 5.187399 5.044498 2.516513 5.291113 3.821997 1.425589 2.990135 4.433760 6.285108 6.670803 2.448015 0.000000 4.243571 5.114514 2.450083 5.032520 2.827747 3.812741 6.372330 5.170049 4.321351 1.410147 2.449884 6.836472 7.478154 0.000000 5.083219 4.292253 2.833829 5.231638 2.446824 4.332000 6.685994 4.985973 3.815152 2.450900 1.410557 7.370382 7.644471 1.417801 0.000000 4.164473 7.268649 5.961149 3.833020 6.707543 4.487176 2.461363 4.898068 6.278267 6.854920 8.106868 1.410502 2.818578 8.223955 8.776416 0.000000 5.171262 6.534424 6.337257 3.816564 6.674526 5.011069 2.466390 4.366546 5.824274 7.509872 8.064373 2.828010 1.408736 8.762761 9.006943 2.444438 0.000000 5.154008 7.467189 6.730487 4.336328 7.290455 5.286380 2.851513 5.163270 6.625088 7.762027 8.704635 2.452364 2.446648 9.097819 9.516147 1.413922 1.415207 0.000000 4.574972 2.583961 3.977330 2.157763 3.502964 3.501383 2.729282 1.096007 2.175359 5.394010 4.689118 4.020425 2.742098 6.223835 5.932044 4.968964 4.012031 4.973942 0.000000 2.481989 5.823688 2.163188 4.189672 3.436975 2.687789 5.195689 4.903887 4.684888 1.094528 3.926380 5.315006 6.444971 2.190501 3.452458 6.611798 7.547324 7.625678 5.991249 0.000000 5.817097 2.543909 3.439207 4.971403 2.160257 4.706059 6.434386 4.165716 2.703710 3.926462 1.094708 7.416391 7.094518 3.453544 2.193603 8.766186 8.496684 9.251106 4.821186 5.020546 0.000000 2.370324 6.269304 4.204072 2.769380 5.155923 2.821281 2.182153 4.030284 5.115514 4.921877 6.473279 1.091880 3.440583 6.283378 6.952868 2.171024 3.919864 3.438796 4.531455 4.633818 7.263328 0.000000 4.717529 4.613760 5.083504 2.722611 5.075500 4.092822 2.185041 2.733727 4.047681 6.393420 6.375166 3.442997 1.095973 7.461624 7.454676 3.914090 2.168932 3.436019 2.292892 6.703166 6.667845 4.350294 0.000000 4.900398 6.188895 3.441872 6.005492 3.922856 4.686687 7.281362 6.236011 5.416463 2.174607 3.440856 7.625511 8.429608 1.095112 2.181350 8.985382 9.674607 9.928556 7.299957 2.528138 4.361311 6.985920 8.460240 0.000000 6.154781 4.960371 3.929023 6.299560 3.439621 5.427152 7.763400 5.964623 4.695147 3.441681 2.176003 8.460393 8.689759 2.181663 1.095200 9.867430 10.063848 10.600158 6.856196 4.359146 2.534177 8.030722 8.449428 2.510653 0.000000 4.627322 8.194873 6.610535 4.712180 7.472392 5.151480 3.449442 5.839610 7.165546 7.357606 8.842977 2.170198 3.913927 8.741173 9.405857 1.095356 3.438663 2.179013 5.969177 6.985645 9.559180 2.492421 5.009416 9.418890 10.491510 0.000000 6.170548 7.011275 7.203440 4.687479 7.418530 5.945930 3.455143 5.035265 6.448351 8.414733 8.772486 3.923317 2.171904 9.624114 9.783592 3.439319 1.095410 2.181589 4.514039 8.501957 9.115905 5.015149 2.491828 10.559756 10.816161 4.347365 0.000000 6.146919 8.505836 7.812552 5.431907 8.385931 6.356653 3.947133 6.232072 7.700011 8.813445 9.800016 3.444761 3.439926 10.162880 10.606379 2.181927 2.182415 1.095623 5.976581 8.627286 10.338726 4.342568 4.340310 10.972221 11.691827 2.513834 2.516241 0.000000 1.0144519 0.2472868 0.2029696 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= 194 194 194 194 194 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 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= 7361 LenP2D= 24710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.32D-04 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.865965937239 -764.949223258182 -0.083257320943 -765.036697454109 -0.087474195928 -764.568936599779 0.467760854331 -765.098685404903 -0.529748805125 -765.134760929395 -0.036075524491 -765.135008151270 -0.000247221875 -765.135027183866 -0.000019032596 -765.135032046081 -0.000004862215 -765.135042663239 -0.000010617158 -765.135042230293 0.000000432946 -765.135042865932 -0.000000635639 -765.135042868575 -0.000000002644 -765.135042909446 -0.000000040871 -765.135042909953 -0.000000000507 -765.135042909986 -0.000000000033 -765.135042909997 -0.000000000011 -765.135042910 17 7.623060190228e+02 -4.088401600843e+03 1.407857152612e+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= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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. 6.91159429e-02 -5.93497525e-01 3.58116884e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.028792683 -0.066814104 -0.036869646 0.030366428 0.078700800 0.011170310 -0.008984067 -0.000049329 -0.000928270 -0.014315060 -0.025527609 -0.006639391 -0.005561362 0.007049537 0.000917430 0.031360104 0.062545061 0.033894698 0.010451680 0.002627294 -0.001197628 0.016496719 0.027246908 0.010421097 -0.031066793 -0.072600313 -0.008492716 0.001428669 -0.012570337 -0.003739795 0.010192832 0.007675025 0.002462138 0.002024957 -0.006674633 -0.011183052 0.000756926 0.005007082 0.005053443 0.000979641 -0.013441556 -0.003033245 0.010455992 0.008225172 0.003487524 -0.003584956 -0.004366364 -0.008067570 -0.004807855 0.003788990 0.008883724 -0.011052833 -0.001669251 0.000836540 -0.002012255 0.000569585 -0.001663942 -0.001427164 0.000265585 -0.000287286 -0.001333422 0.001014580 -0.000054848 -0.000938745 0.001261119 0.000250273 0.002979198 0.001440765 0.003313437 0.002035734 -0.002423080 -0.000064629 0.003143704 -0.000015862 0.000613686 -0.001958615 -0.001587268 -0.003261224 -0.002228714 0.001135363 0.003772936 -0.004608060 -0.000813159 0.000406007 0.078700800 0.018883465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.151672922996 -765.151741995548 -0.000069072553 -765.151739579960 0.000002415589 -765.151742633802 -0.000003053842 -765.151742632529 0.000000001273 -765.151742745413 -0.000000112884 -765.151742754405 -0.000000008992 -765.151742754621 -0.000000000216 -765.151742754634 -0.000000000013 -765.151742754647 -0.000000000014 -765.151742755 10 7.613234758433e+02 -4.058168667825e+03 1.393339881366e+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= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775430 -18.767511 -10.011269 -10.001188 -9.955622 -9.941947 -9.940432 -9.935689 -9.934280 -9.934230 -9.933603 -9.930580 -9.929890 -9.920675 -9.920142 -9.918442 -9.916539 -9.916207 -0.968705 -0.956868 -0.811225 -0.796428 -0.764163 -0.717061 -0.706941 -0.687045 -0.681047 -0.634643 -0.593969 -0.586316 -0.556812 -0.545902 -0.528129 -0.487008 -0.483065 -0.467522 -0.441105 -0.431034 -0.419428 -0.410791 -0.403069 -0.400381 -0.395888 -0.388034 -0.381988 -0.371096 -0.368666 -0.361969 -0.343075 -0.336248 -0.332540 -0.323867 -0.319419 -0.312761 -0.277987 -0.254917 -0.250659 -0.239140 -0.227824 -0.224178 -0.215875 -0.154316 -0.087867 -0.073848 -0.047378 -0.038805 -0.011165 0.026851 0.084809 0.088538 0.094468 0.106719 0.116856 0.119012 0.122995 0.127048 0.132842 0.138614 0.152415 0.155203 0.169092 0.171813 0.181675 0.185227 0.204432 0.205425 0.207974 0.217769 0.234548 0.239681 0.249184 0.255234 0.260258 0.266715 0.275189 0.282318 0.292576 0.293505 0.300258 0.311124 0.315829 0.325454 0.330919 0.335619 0.337875 0.342910 0.347520 0.351742 0.355306 0.363283 0.366406 0.370232 0.376851 0.382632 0.386044 0.393868 0.396839 0.400415 0.403500 0.412369 0.427768 0.439703 0.451279 0.452346 0.459832 0.472702 0.479109 0.490482 0.499304 0.502147 0.515716 0.533277 0.545464 0.563927 0.573033 0.579017 0.602766 0.606739 0.617725 0.620430 0.631395 0.652939 0.656461 0.687636 0.713040 0.729332 0.749354 0.762724 0.780964 0.801639 0.817229 0.838701 0.860781 0.883423 0.888767 0.910209 0.925653 0.933611 0.954381 0.968633 0.976589 0.991567 0.996406 1.022172 1.039728 1.053148 1.099340 1.110306 1.128345 1.137704 1.170570 1.173781 1.205208 1.220395 1.256703 1.299277 1.315151 1.354363 1.457928 1.482067 1.637405 1.719222 22.226211 22.399069 22.459628 22.528851 22.543481 22.557195 22.565219 22.599749 22.622532 22.663062 22.667612 22.670717 22.695956 22.730150 22.763175 22.771036 41.522200 41.554746 29.116682 29.117217 15.954374 15.954664 15.953277 15.952066 15.952102 15.952274 15.954114 15.955637 15.955653 15.953962 15.954037 15.954419 15.955982 15.955711 15.954577 15.955432 2.606634 2.609996 1.568306 1.502788 1.558646 1.617140 1.685648 1.611073 1.672968 1.823802 1.529332 1.488224 1.478236 1.531282 1.473248 1.259354 1.396922 1.358696 1.562784 1.310390 1.375684 1.350789 1.335019 1.295690 1.343205 1.712756 1.280647 1.914393 1.833434 1.585827 1.058372 1.501767 1.163953 1.508583 1.566855 1.373627 1.451351 1.404473 1.278505 1.238723 1.320289 2.282015 2.338132 1.905747 1.559241 1.447601 1.397078 1.526916 1.926872 1.727904 1.538691 1.349798 1.372782 1.446557 1.188114 1.915008 1.195991 1.213716 1.305974 1.354332 1.358977 1.481792 1.370946 2.030512 1.669295 1.304266 1.280662 1.141894 1.343888 1.072488 1.193763 1.251613 1.742645 1.274195 1.240587 1.533654 1.928291 1.316551 1.415784 2.249584 2.029938 1.468210 1.394655 1.567777 1.926835 1.821473 1.622526 1.967749 1.655167 2.091406 1.845989 1.541641 1.525860 1.334747 1.538286 1.599137 1.856767 1.890017 1.937525 1.706653 1.894526 2.028627 2.033646 2.129661 1.789812 1.892967 2.128182 1.756542 1.960539 3.197933 1.941343 1.985750 1.812024 2.383255 2.317543 2.009913 1.946619 1.990098 2.305513 3.413304 3.191307 1.907409 2.242757 2.260837 2.324406 2.620421 2.853792 2.475773 2.219422 2.601007 2.458099 2.381421 2.344359 2.578967 2.560895 2.616735 2.851760 2.723389 2.868626 2.818901 2.785835 2.937654 2.936184 2.851274 2.936341 2.940362 2.995014 2.880852 2.911625 2.689184 2.601230 2.913089 2.632537 2.916108 3.033689 2.819346 2.729527 2.780275 2.697749 2.837769 2.892946 2.902739 5.155487 5.238595 57.415369 57.406734 57.411806 57.411011 57.406215 57.402440 57.411564 57.402279 57.399024 57.400340 57.396508 57.394693 57.398230 57.391238 57.381750 57.378910 105.845411 105.840638 7.613234758433D+02 PT2308.300S 2018-04-22T09:54:27.000+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 C C C C C C C C C C C C C C C C H H H H H H H H H H -0.138129 -0.159460 0.259315 0.295014 0.226387 -0.152412 0.340511 -0.531485 -0.029782 -0.374663 -0.367707 -0.356079 -0.402741 -0.231064 -0.225243 -0.244861 -0.233284 -0.235230 0.283014 0.282708 0.283120 0.270435 0.251984 0.243118 0.243183 0.234527 0.233035 0.235785 0.00000 -9.94195 -9.94043 -9.93569 -9.93428 -9.93423 -9.93360 -9.93058 -9.92989 -9.92068 -9.92014 -9.91844 -9.91654 -9.91621 -0.96871 -0.95687 -0.81123 -0.79643 -0.76416 -0.71706 -0.70694 -0.68705 -0.68105 -0.63464 -0.59397 -0.58632 -0.55681 -0.54590 -0.52813 -0.48701 -0.48307 -0.46752 -0.44110 -0.43103 -0.41943 -0.41079 -0.40307 -0.40038 -0.39589 -0.38803 -0.38199 -0.37110 -0.36867 -0.36197 -0.34308 -0.33625 -0.33254 -0.32387 -0.31942 -0.31276 -0.27799 -0.25492 -0.25066 -0.23914 -0.22782 -0.22418 -0.21588 -0.15432 -0.08787 -0.07385 -0.04738 -0.03881 -0.01116 0.02685 0.08481 0.08854 0.09447 0.10672 0.11686 0.11901 0.12299 0.12705 0.13284 0.13861 0.15241 0.15520 0.16909 0.17181 0.18167 0.18523 0.20443 0.20542 0.20797 0.21777 0.23455 0.23968 0.24918 0.25523 0.26026 0.26671 0.27519 0.28232 0.29258 0.29351 0.30026 0.31112 0.31583 0.32545 0.33092 0.33562 0.33787 0.34291 0.34752 0.35174 0.35531 0.36328 0.36641 0.37023 0.37685 0.38263 0.38604 0.39387 0.39684 0.40042 0.40350 0.41237 0.42777 0.43970 0.45128 0.45235 0.45983 0.47270 0.47911 0.49048 0.49930 0.50215 0.51572 0.53328 0.54546 0.56393 0.57303 0.57902 0.60277 0.60674 0.61773 0.62043 0.63139 0.65294 0.65646 0.68764 0.71304 0.72933 0.74935 0.76272 0.78096 0.80164 0.81723 0.83870 0.86078 0.88342 0.88877 0.91021 0.92565 0.93361 0.95438 0.96863 0.97659 0.99157 0.99641 1.02217 1.03973 1.05315 1.09934 1.11031 1.12835 1.13770 1.17057 1.17378 1.20521 1.22040 1.25670 1.29928 1.31515 1.35436 1.45793 1.48207 1.63740 1.71922 22.22621 22.39907 22.45963 22.52885 22.54348 22.55719 22.56522 22.59975 22.62253 22.66306 22.66761 22.67072 22.69596 22.73015 22.76317 22.77104 41.52220 41.55475 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13255 0.85911 0.97811 0.87248 1.32075 1.07908 0.95717 0.39955 0.24492 0.33872 1.13257 0.85911 0.97923 0.87077 1.32468 1.07004 0.95533 0.42445 0.25155 0.33776 1.17434 0.81373 0.75080 0.48669 0.90240 0.91255 0.79535 -0.10450 -0.17522 0.18980 1.17444 0.81371 0.75738 0.49770 0.91720 0.90399 0.75065 -0.10955 -0.24219 0.21358 1.17435 0.81374 0.75333 0.48621 0.92572 0.89540 0.78772 -0.07494 -0.19807 0.17137 1.17458 0.81359 0.78331 0.43450 0.92817 0.85079 0.69875 0.18019 0.11572 0.17861 1.17434 0.81388 0.75211 0.45100 0.89064 0.84307 0.87139 -0.13771 0.09347 -0.09483 1.17441 0.81383 0.75283 0.62208 0.91549 0.93297 0.75451 0.20512 0.14427 0.22142 1.17455 0.81373 0.78668 0.36648 0.93029 0.85174 0.71187 0.15573 0.05662 0.17152 1.17439 0.81397 0.75587 0.56447 0.92443 0.93253 0.74982 0.05351 0.19058 0.21094 1.17439 0.81398 0.75601 0.55986 0.91722 0.93801 0.75278 0.06458 0.17571 0.21022 1.17441 0.81398 0.75671 0.56213 0.93179 0.80163 0.86860 0.06173 0.18570 0.19173 1.17439 0.81399 0.75306 0.56363 0.92451 0.80832 0.87514 0.06254 0.22573 0.18589 1.17443 0.81411 0.75740 0.53833 0.92871 0.91287 0.75805 0.04465 0.08024 0.21933 1.17443 0.81412 0.75795 0.54061 0.94934 0.89511 0.75304 0.15105 -0.01838 0.20702 1.17441 0.81412 0.75529 0.52830 0.91851 0.81701 0.87092 0.00848 0.20499 0.14564 1.17441 0.81413 0.75465 0.52967 0.92135 0.81433 0.87127 0.03762 0.18126 0.13657 1.17444 0.81414 0.75796 0.53700 0.94253 0.80261 0.85015 0.14520 0.14829 0.05923 0.50971 0.21388 0.50977 0.20236 0.50946 0.20301 0.51302 0.21921 0.51610 0.23874 0.51472 0.24432 0.51465 0.24422 0.51535 0.25327 0.51545 0.25348 0.51540 0.25081 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 C C C C C C C C C C C C C C C C H H H H H H H H H H -0.182430 -0.205489 0.254063 0.323096 0.265180 -0.158215 0.342629 -0.536922 -0.019209 -0.370526 -0.362755 -0.348398 -0.387196 -0.228136 -0.224290 -0.237670 -0.235251 -0.231552 0.276408 0.287877 0.287524 0.267773 0.245153 0.240964 0.241131 0.231380 0.231069 0.233793 0.00000 -2.17601493e-02 -4.42581711e-01 -2.33870065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0553 -1.1249 -0.5944 1.2735 -75.9366 -113.4610 -102.5527 -9.6044 -3.4477 1.7071 21.3801 -16.1442 -5.2359 -9.6044 -3.4477 1.7071 15.0332 -25.1838 -8.9785 -0.5264 -23.7762 -7.6436 -15.9883 -2.6377 -16.0221 -15.5986 -4506.4486 -1192.6397 -374.1814 -18.1522 -23.0196 -90.7364 -237.3206 8.3535 -198.8234 -1085.7290 -989.1263 -246.6567 23.2554 -37.1961 0.5510 0 -765.1517428 6.425E-9 2.318E-5 15.8955939,-12.0028169,-3.892777,-7.1406484,-2.5632713,1.2691738 C01 [X(C16H10O2)] -0.0217601 -0.4425817 -0.2338701 @ -0.000053807 -0.000068044 -0.000028575 0.000017046 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224.1699999999999 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,8,7,5,3,4,9,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s4;s2s5s8;s3;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000296675 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C16H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,8,7,5,3,4,9,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s4;s2s5s8;s3;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6582.inp" -scrdir="/scratch/" chk=000296675-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 000296675 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000110 0.000032 0.032159 0.011248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.898641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.3535829361 200 472 200 61 61 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 0 224.1699999999999 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,8,7,5,3,4,9,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s4;s2s5s8;s3;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.490340 0.000000 2.406022 3.693601 0.000000 2.431168 3.666269 2.582444 0.000000 3.694779 2.423929 1.423646 2.954444 0.000000 1.271363 4.219620 1.498374 1.512275 2.547715 0.000000 2.929886 4.885559 3.947627 1.485471 4.439879 2.598660 0.000000 3.650882 2.390379 2.884200 1.380889 2.539419 2.489938 2.496518 0.000000 4.214829 1.276087 2.523372 2.527548 1.493612 2.944026 3.884433 1.475237 0.000000 2.834097 4.876150 1.416839 3.876178 2.454611 2.513269 5.110409 4.300798 3.820753 0.000000 4.864198 2.882951 2.459143 4.368975 1.414685 3.840534 5.854417 3.839715 2.521140 2.832083 0.000000 2.899454 6.090153 4.562128 2.544833 5.333513 3.102669 1.424506 3.728126 5.018292 5.483169 6.722473 0.000000 4.222191 5.187398 5.044498 2.516513 5.291113 3.821997 1.425590 2.990134 4.433759 6.285108 6.670803 2.448015 0.000000 4.243571 5.114514 2.450082 5.032519 2.827746 3.812740 6.372329 5.170048 4.321351 1.410146 2.449883 6.836472 7.478153 0.000000 5.083219 4.292253 2.833829 5.231638 2.446824 4.332000 6.685994 4.985974 3.815152 2.450900 1.410556 7.370382 7.644471 1.417801 0.000000 4.164473 7.268649 5.961150 3.833021 6.707543 4.487176 2.461363 4.898068 6.278267 6.854920 8.106868 1.410502 2.818579 8.223954 8.776416 0.000000 5.171262 6.534424 6.337257 3.816564 6.674526 5.011069 2.466390 4.366546 5.824274 7.509872 8.064373 2.828009 1.408736 8.762760 9.006943 2.444438 0.000000 5.154008 7.467189 6.730488 4.336329 7.290455 5.286381 2.851513 5.163269 6.625088 7.762028 8.704635 2.452365 2.446648 9.097819 9.516148 1.413923 1.415207 0.000000 4.574973 2.583960 3.977331 2.157763 3.502964 3.501384 2.729283 1.096008 2.175358 5.394010 4.689118 4.020426 2.742098 6.223834 5.932044 4.968965 4.012031 4.973942 0.000000 2.481989 5.823687 2.163188 4.189671 3.436974 2.687789 5.195689 4.903886 4.684889 1.094529 3.926379 5.315005 6.444970 2.190501 3.452459 6.611797 7.547323 7.625678 5.991249 0.000000 5.817097 2.543910 3.439206 4.971402 2.160256 4.706059 6.434386 4.165716 2.703710 3.926461 1.094708 7.416391 7.094518 3.453543 2.193602 8.766186 8.496684 9.251106 4.821186 5.020545 0.000000 2.370323 6.269304 4.204072 2.769380 5.155923 2.821281 2.182153 4.030284 5.115514 4.921877 6.473279 1.091880 3.440583 6.283378 6.952868 2.171024 3.919863 3.438797 4.531455 4.633817 7.263327 0.000000 4.717529 4.613759 5.083504 2.722611 5.075500 4.092822 2.185042 2.733727 4.047681 6.393419 6.375166 3.442997 1.095973 7.461623 7.454676 3.914091 2.168932 3.436019 2.292892 6.703166 6.667845 4.350294 0.000000 4.900398 6.188894 3.441872 6.005492 3.922855 4.686687 7.281362 6.236010 5.416463 2.174607 3.440856 7.625511 8.429608 1.095113 2.181351 8.985382 9.674606 9.928556 7.299957 2.528139 4.361310 6.985920 8.460240 0.000000 6.154782 4.960371 3.929022 6.299560 3.439621 5.427151 7.763400 5.964623 4.695147 3.441681 2.176003 8.460393 8.689759 2.181663 1.095200 9.867430 10.063847 10.600159 6.856196 4.359146 2.534176 8.030722 8.449428 2.510652 0.000000 4.627322 8.194873 6.610536 4.712180 7.472393 5.151480 3.449441 5.839610 7.165546 7.357606 8.842977 2.170198 3.913927 8.741172 9.405857 1.095355 3.438663 2.179013 5.969177 6.985644 9.559180 2.492421 5.009416 9.418890 10.491509 0.000000 6.170548 7.011274 7.203439 4.687479 7.418530 5.945931 3.455143 5.035265 6.448351 8.414733 8.772486 3.923317 2.171904 9.624113 9.783592 3.439320 1.095410 2.181589 4.514039 8.501957 9.115905 5.015149 2.491828 10.559756 10.816161 4.347364 0.000000 6.146919 8.505836 7.812553 5.431908 8.385932 6.356654 3.947134 6.232072 7.700012 8.813446 9.800016 3.444761 3.439927 10.162880 10.606380 2.181928 2.182415 1.095623 5.976581 8.627286 10.338726 4.342568 4.340311 10.972221 11.691828 2.513834 2.516242 0.000000 C16H10O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,8,7,5,3,4,9,6,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s3s4;s4;s4;s2s5s8;s3;s5;s7;s7;s10;s11s14;s12;s13;s16s17;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0144520 0.2472868 0.2029696 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= 7361 LenP2D= 24710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.32D-04 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= 193 193 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.891729362965 -764.962839214436 -0.071109851471 -765.041870298662 -0.079031084226 -764.614977037947 0.426893260715 -765.120787003473 -0.505809965527 -765.144605152645 -0.023818149171 -765.150019099556 -0.005413946911 -765.151585023257 -0.001565923701 -765.151619137876 -0.000034114619 -765.151622649773 -0.000003511897 -765.151722970323 -0.000100320550 -765.151722802000 0.000000168323 -765.151723162062 -0.000000360062 -765.151723218514 -0.000000056452 -765.151723331274 -0.000000112761 -765.151723337822 -0.000000006548 -765.151723337983 -0.000000000161 -765.151723338020 -0.000000000036 -765.151723338027 -0.000000000007 -765.151723338 19 7.613236385594e+02 -4.058169121409e+03 1.393340176576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 402652700 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= 9.75D-15 1.15D-09 XBig12= 1.00D+03 1.77D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.75D-15 1.15D-09 XBig12= 2.62D+02 2.86D+00. 84 vectors produced by pass 2 Test12= 9.75D-15 1.15D-09 XBig12= 1.53D+00 1.25D-01. 84 vectors produced by pass 3 Test12= 9.75D-15 1.15D-09 XBig12= 6.04D-04 2.61D-03. 72 vectors produced by pass 4 Test12= 9.75D-15 1.15D-09 XBig12= 1.70D-07 3.18D-05. 16 vectors produced by pass 5 Test12= 9.75D-15 1.15D-09 XBig12= 2.89D-11 4.59D-07. 2 vectors produced by pass 6 Test12= 9.75D-15 1.15D-09 XBig12= 4.78D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.399 14.592 190.486 -3.134 5.939 77.102 582.798 123.259 565.404 -16.785 3.821 129.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1646.200S 2018-04-22T10:01:27.000+02:00 -18.77542 -18.76751 -10.01126 -10.00119 -9.95562 -9.94194 -9.94043 -9.93568 -9.93428 -9.93423 -9.93360 -9.93058 -9.92989 -9.92067 -9.92014 -9.91844 -9.91654 -9.91620 -0.96870 -0.95687 -0.81122 -0.79643 -0.76416 -0.71706 -0.70694 -0.68704 -0.68105 -0.63464 -0.59397 -0.58632 -0.55681 -0.54590 -0.52813 -0.48701 -0.48306 -0.46752 -0.44110 -0.43103 -0.41943 -0.41079 -0.40307 -0.40038 -0.39589 -0.38803 -0.38198 -0.37109 -0.36866 -0.36197 -0.34307 -0.33625 -0.33253 -0.32386 -0.31942 -0.31276 -0.27798 -0.25491 -0.25066 -0.23914 -0.22782 -0.22417 -0.21587 -0.15432 -0.08786 -0.07385 -0.04738 -0.03881 -0.01116 0.02685 0.08481 0.08854 0.09448 0.10673 0.11685 0.11901 0.12300 0.12705 0.13284 0.13861 0.15241 0.15521 0.16909 0.17181 0.18167 0.18525 0.20442 0.20544 0.20797 0.21776 0.23456 0.23972 0.24919 0.25526 0.26029 0.26672 0.27520 0.28236 0.29256 0.29351 0.30025 0.31108 0.31582 0.32544 0.33093 0.33562 0.33788 0.34292 0.34754 0.35174 0.35533 0.36331 0.36642 0.37026 0.37685 0.38269 0.38606 0.39390 0.39685 0.40043 0.40351 0.41240 0.42779 0.43972 0.45128 0.45237 0.45985 0.47269 0.47912 0.49049 0.49930 0.50214 0.51575 0.53329 0.54548 0.56394 0.57302 0.57900 0.60280 0.60674 0.61775 0.62045 0.63146 0.65295 0.65649 0.68763 0.71304 0.72935 0.74937 0.76272 0.78096 0.80168 0.81723 0.83870 0.86078 0.88341 0.88878 0.91020 0.92566 0.93360 0.95439 0.96864 0.97659 0.99159 0.99645 1.02218 1.03978 1.05312 1.09943 1.11032 1.12835 1.13770 1.17054 1.17371 1.20522 1.22037 1.25671 1.29933 1.31515 1.35437 1.45795 1.48211 1.63740 1.71920 22.22621 22.39907 22.45963 22.52885 22.54348 22.55720 22.56523 22.59975 22.62254 22.66307 22.66762 22.67072 22.69596 22.73016 22.76318 22.77104 41.52221 41.55475 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 C C C C C C C C C C C C C C C C H H H H H H H H H H -0.182461 -0.205495 0.253929 0.323230 0.265263 -0.158097 0.342709 -0.537040 -0.019172 -0.370494 -0.362793 -0.348415 -0.387287 -0.228117 -0.224304 -0.237693 -0.235272 -0.231534 0.276409 0.287861 0.287520 0.267746 0.245161 0.240969 0.241138 0.231383 0.231076 0.233781 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 C C C C C C C C C C C C C C C C -0.182461 -0.205495 0.253929 0.323230 0.265263 -0.158097 0.342709 -0.260631 -0.019172 -0.082634 -0.075273 -0.080669 -0.142126 0.012851 0.016834 -0.006310 -0.004196 0.002247 0.00000 -2.10431425e-02 -4.99823916e-01 -2.73056216e-02 3.07399499e+02 1.45918362e+01 1.90485724e+02 -3.13396363e+00 5.93912558e+00 7.71023866e+01 -10.4396 -2.7154 -0.0005 0.0004 0.0005 0.9405 35.3479 55.9896 84.5267 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 35.3276 55.9758 84.5256 120.7619 121.7249 183.9482 222.2719 247.3435 264.1710 303.4840 368.5547 389.9827 403.7342 424.4505 453.1756 467.3124 471.3221 530.1895 566.0047 614.7609 652.7267 661.0008 670.3594 694.6350 703.5956 717.2670 769.5954 792.7440 802.6713 835.4546 842.0250 846.2018 913.5928 924.6903 938.5309 975.1944 987.9489 997.1564 998.2688 1009.1213 1014.8402 1029.7282 1048.0322 1075.2867 1089.9658 1119.8683 1172.1469 1175.9215 1199.6441 1216.8892 1256.0091 1260.4489 1302.5567 1323.5961 1339.9050 1377.5151 1399.0288 1434.6462 1440.3354 1469.9057 1481.1038 1527.8335 1545.7992 1570.3775 1580.0902 1604.5657 1609.7141 1611.3623 3127.1467 3135.8881 3137.6908 3145.6046 3149.5421 3151.9829 3162.7746 3164.6934 3172.5306 3189.4644 6.5419 4.3044 5.5909 6.2216 4.8823 5.5898 4.7889 6.7879 5.7577 5.7300 10.2311 4.2745 2.8634 3.8755 10.5490 4.2255 7.5532 3.5795 7.5125 6.4037 5.9013 6.1410 3.5771 1.9188 4.3845 3.0924 2.0332 1.8901 2.9447 3.4260 5.5504 1.2850 1.3915 1.4551 1.7307 1.3967 5.7433 1.3975 1.3410 4.8980 1.3606 2.2426 2.2870 3.0012 1.6441 1.9278 1.0803 1.0546 1.1258 2.3688 1.8151 1.9911 2.6636 1.6951 2.3628 6.8019 9.8838 2.3277 2.5185 2.7378 2.2994 10.2257 9.3376 6.3037 6.3678 6.3219 7.4275 6.7113 1.0855 1.0888 1.0863 1.0914 1.0939 1.0902 1.0947 1.0995 1.1004 1.0956 0.0048 0.0079 0.0235 0.0535 0.0426 0.1114 0.1394 0.2447 0.2367 0.3109 0.8188 0.3830 0.2750 0.4114 1.2764 0.5437 0.9886 0.5928 1.4180 1.4259 1.4814 1.5809 0.9471 0.5455 1.2789 0.9374 0.7095 0.6999 1.1178 1.4089 2.3186 0.5421 0.6843 0.7330 0.8982 0.7826 3.3028 0.8187 0.7873 2.9387 0.8256 1.4010 1.4800 2.0445 1.1508 1.4245 0.8745 0.8592 0.9546 2.0667 1.6871 1.8638 2.6626 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