Gaussian 09 GINC-KIMIK2075 CBGUSER 000069233 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1586999999999 0 1 AuxInfo=1/0/N:12,13,14,15,16,17,8,9,10,11,4,5,6,7,18,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s6;s7;s4;s5;s8;s9;s10s14;s11s15;s1s2s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4824.inp" -scrdir="/scratch/" chk=000069233.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069233 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 16 16 16 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 6 18 7 18 18 6 8 12 7 9 13 10 11 14 19 15 20 16 21 17 22 23 24 25 26 27 28 16 29 17 30 31 32 1.3626 1.4027 1.3971 1.3887 1.2253 1.3949 1.3949 1.4932 1.3776 1.3949 1.4931 1.395 1.3783 1.3949 1.0867 1.3949 1.0868 1.3948 1.0866 1.3949 1.0856 1.0946 1.0951 1.0954 1.0946 1.0954 1.0952 1.3948 1.0861 1.3948 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 7 6 6 8 7 7 9 1 1 4 2 2 5 4 4 14 5 5 15 6 6 16 7 7 17 4 4 4 23 23 24 5 5 5 26 26 27 8 8 16 9 9 17 10 10 14 11 11 15 1 1 2 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 8 12 12 9 13 13 4 10 10 5 11 11 14 19 19 15 20 20 16 21 21 17 22 22 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 17 30 30 14 31 31 15 32 32 2 3 3 114.3021 112.9997 119.9991 120.7342 119.2666 118.7647 121.9693 119.2661 120.7648 119.2405 119.9946 119.5315 117.9892 122.4793 119.9989 120.8949 119.1061 119.9993 120.8906 119.1101 120.0028 120.4085 119.5886 118.7594 121.29 119.9506 110.2614 110.7734 111.696 109.1465 107.8936 106.9529 110.257 111.6877 110.7812 107.9427 109.1266 106.9286 120.0041 120.0075 119.9884 120.0045 120.0103 119.9852 120.0004 120.0028 119.9968 119.9928 120.0032 120.004 108.6578 125.0198 126.3224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 6 6 18 18 7 7 8 8 12 12 6 6 12 12 6 6 6 8 8 8 9 9 13 13 7 7 13 13 7 7 7 9 9 9 1 1 4 4 2 2 5 5 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 29 29 9 9 30 30 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 6 6 18 18 7 7 18 18 6 6 6 6 8 8 8 8 12 12 12 12 12 12 7 7 7 7 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 4 10 2 3 5 11 1 3 1 10 1 10 14 19 14 19 23 24 25 23 24 25 2 11 2 11 15 20 15 20 26 27 28 26 27 28 16 21 16 21 17 22 17 22 16 29 16 29 17 30 17 30 14 31 14 31 15 32 15 32 10 31 10 31 11 32 11 32 90.0104 -89.9993 -179.9602 0.0006 -89.9849 89.9961 179.9559 -0.0042 179.9846 -0.0057 -0.0086 -179.9988 0.0 179.9013 179.9933 -0.1054 -72.596 48.3317 167.4465 107.4108 -131.6615 -12.5467 179.9836 0.0035 -0.0168 -179.997 -0.0047 -179.904 179.9957 0.0964 73.4794 -166.5095 -47.4256 -106.521 13.49 132.5739 -179.9801 -0.019 0.0103 179.9714 -179.9769 0.0686 0.0035 -179.951 0.001 179.9742 -179.9021 0.0711 -0.001 -179.9641 179.9001 -0.063 -0.0093 179.9959 -179.9707 0.0345 -0.0093 179.9944 179.9459 -0.0504 0.0037 179.9985 -179.9695 0.0252 0.008 -179.9956 179.9712 -0.0325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8272 LenP2D= 27049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.68D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00743 0.00959 0.01627 0.01680 0.01723 0.01913 0.02080 0.02154 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02178 0.02209 0.02220 0.02243 0.02289 0.02558 0.02625 0.02705 0.07241 0.07258 0.07350 0.07371 0.10434 0.15244 0.15976 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16013 0.16058 0.16066 0.16080 0.16347 0.17709 0.22000 0.22024 0.22541 0.22691 0.24393 0.24556 0.24955 0.24995 0.25067 0.25219 0.27801 0.30191 0.31116 0.33162 0.33878 0.34195 0.34204 0.34226 0.34352 0.34433 0.34605 0.35188 0.35215 0.35230 0.35265 0.35267 0.35273 0.35321 0.35359 0.40964 0.42386 0.42672 0.43219 0.44127 0.46381 0.46424 0.46486 0.46504 0.46595 0.47268 0.47626 0.48659 0.48770 0.52136 0.62206 0.92732 RFO step: Lambda=-2.37242046D-07. 1 2 3 0.00211266 0.00000189 0.00000000 0.00000112 0.00000007 0.00000007 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 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.72567 2.63082 2.72643 2.63035 2.34855 2.67654 2.68028 2.86256 2.67648 2.68039 2.86251 2.65766 2.65767 2.67004 2.07183 2.66994 2.07183 2.66806 2.06781 2.66800 2.06779 2.09034 2.08853 2.08372 2.09036 2.08375 2.08847 2.67129 2.06985 2.67134 2.06985 2.06906 2.06905 2.06113 2.06103 2.03272 2.12859 2.12188 2.03253 2.12901 2.12165 2.10105 2.03043 2.14837 2.10144 2.02983 2.14859 2.12424 2.06913 2.08980 2.12429 2.06904 2.08985 2.07874 2.08147 2.12298 2.07862 2.08142 2.12315 1.93040 1.94495 1.93509 1.87538 1.88572 1.89007 1.93022 1.93506 1.94517 1.88578 1.87542 1.88996 2.09568 2.09151 2.09597 2.09571 2.09155 2.09590 2.08650 2.09252 2.10416 2.08650 2.09256 2.10412 1.83837 2.22218 2.22263 1.27415 -1.95251 3.12471 -0.01265 -1.26854 1.95799 -3.12762 0.00973 3.06630 0.01572 -0.07576 -3.12634 -0.00408 -3.14150 3.13797 0.00055 -1.32022 0.76476 2.87145 1.82089 -2.37732 -0.27062 -3.06680 -0.01613 0.07537 3.12604 0.00431 3.14152 -3.13786 -0.00065 1.32795 -2.86378 -0.75710 -1.81303 0.27842 2.38510 -3.07003 0.06832 -0.01604 3.12232 3.07048 -0.06808 0.01636 -3.12221 -0.00685 -3.14053 3.13053 -0.00316 0.00689 3.14052 -3.13027 0.00336 0.00425 -3.13860 -3.13402 0.00630 -0.00427 3.13858 3.13422 -0.00612 0.00677 -3.13355 3.14044 0.00012 -0.00692 3.13340 -3.14054 -0.00021 0.00027 0.00001 0.00009 0.00010 0.00002 -0.00008 0.00002 0.00000 -0.00006 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00005 0.00001 -0.00004 0.00003 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00046 -0.00017 0.00033 0.00010 0.00010 -0.00007 -0.00004 -0.00016 0.00001 -0.00013 -0.00016 -0.00013 -0.00021 -0.00005 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00006 -0.00003 -0.00001 -0.00007 -0.00002 -0.00002 0.00000 -0.00007 -0.00008 -0.00002 -0.00011 -0.00002 -0.00003 -0.00003 -0.00041 -0.00041 -0.00014 0.00011 0.00002 -0.00008 -0.00001 0.00009 -0.00004 -0.00015 0.00021 -0.00005 -0.00010 0.00015 0.00000 0.00003 -0.00004 -0.00001 0.00005 -0.00004 -0.00012 0.00003 0.00009 -0.00009 0.00004 0.00005 -0.00014 0.00006 0.00006 0.00001 0.00001 -0.00001 -0.00019 0.00010 0.00002 -0.00003 0.00008 0.00002 0.00007 -0.00005 -0.00002 0.00005 -0.00004 -0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00019 -0.00004 -0.00016 -0.00018 0.00004 -0.00028 -0.00009 -0.00173 -0.00178 0.00122 0.00103 0.00034 0.00012 0.00009 -0.00013 -0.00003 -0.00003 0.00022 0.00021 -0.00172 -0.00176 -0.00169 -0.00198 -0.00202 -0.00195 -0.00005 -0.00001 0.00012 0.00016 -0.00006 -0.00004 -0.00024 -0.00022 0.00053 0.00043 0.00054 0.00071 0.00062 0.00073 -0.00025 -0.00026 -0.00003 -0.00004 0.00007 0.00005 0.00003 0.00001 -0.00016 0.00004 -0.00015 0.00005 0.00012 -0.00005 0.00010 -0.00007 -0.00016 0.00002 -0.00015 0.00003 0.00003 -0.00005 0.00005 -0.00004 0.00025 0.00007 0.00005 -0.00013 -0.00010 -0.00001 0.00006 0.00015 0.00030 0.00004 0.00008 0.00013 -0.00002 -0.00013 0.00007 0.00007 -0.00015 0.00007 0.00010 0.00007 0.00011 0.00004 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00002 0.00004 0.00005 0.00002 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00015 -0.00011 0.00000 0.00006 -0.00006 0.00010 -0.00015 0.00005 -0.00005 0.00007 -0.00001 0.00002 0.00002 -0.00004 0.00003 0.00004 -0.00007 0.00001 0.00004 -0.00005 0.00005 0.00006 -0.00011 0.00003 0.00006 -0.00005 0.00002 0.00004 -0.00010 0.00011 -0.00007 0.00003 0.00006 -0.00005 -0.00008 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00003 0.00001 0.00002 -0.00005 0.00001 0.00004 -0.00003 0.00009 -0.00006 -0.00161 -0.00160 0.00072 0.00107 0.00016 0.00005 -0.00006 -0.00041 0.00011 0.00011 0.00020 0.00020 -0.00015 -0.00003 -0.00024 -0.00012 -0.00194 -0.00185 -0.00197 -0.00184 -0.00176 -0.00187 -0.00018 -0.00006 -0.00022 -0.00010 0.00015 0.00007 0.00019 0.00011 0.00039 0.00049 0.00036 0.00035 0.00045 0.00032 -0.00028 -0.00012 -0.00027 -0.00011 0.00025 0.00021 0.00014 0.00010 0.00036 -0.00009 0.00024 -0.00020 -0.00031 0.00007 -0.00023 0.00014 0.00047 0.00003 0.00030 -0.00014 -0.00029 0.00000 -0.00025 0.00005 -0.00051 -0.00007 -0.00007 0.00037 0.00038 0.00008 0.00000 -0.00030 0.00076 -0.00013 0.00041 0.00023 0.00009 -0.00020 0.00003 -0.00009 -0.00014 -0.00006 -0.00006 -0.00007 -0.00011 -0.00001 -0.00002 0.00005 -0.00002 0.00003 -0.00004 0.00007 -0.00003 -0.00002 -0.00004 0.00001 -0.00003 0.00001 -0.00004 -0.00003 0.00000 -0.00007 0.00000 -0.00002 -0.00001 -0.00043 -0.00044 -0.00017 0.00026 -0.00009 -0.00009 0.00006 0.00003 0.00006 -0.00030 0.00026 -0.00010 -0.00003 0.00014 0.00003 0.00005 -0.00008 0.00002 0.00009 -0.00011 -0.00011 0.00007 0.00004 -0.00004 0.00010 -0.00006 -0.00011 0.00012 0.00000 0.00003 0.00005 -0.00010 -0.00008 0.00003 0.00005 0.00003 0.00003 -0.00006 0.00005 -0.00005 -0.00001 0.00003 -0.00006 0.00003 -0.00006 0.00004 0.00002 -0.00007 0.00003 0.00004 0.00016 0.00005 -0.00022 -0.00179 -0.00156 0.00043 0.00097 -0.00157 -0.00173 0.00116 0.00062 0.00045 0.00023 0.00029 0.00008 -0.00017 -0.00007 -0.00002 0.00009 -0.00366 -0.00361 -0.00366 -0.00382 -0.00378 -0.00382 -0.00024 -0.00008 -0.00010 0.00006 0.00008 0.00003 -0.00005 -0.00010 0.00092 0.00093 0.00091 0.00106 0.00107 0.00105 -0.00053 -0.00037 -0.00031 -0.00015 0.00032 0.00026 0.00017 0.00011 0.00020 -0.00005 0.00009 -0.00016 -0.00019 0.00002 -0.00013 0.00007 0.00031 0.00005 0.00015 -0.00011 -0.00026 -0.00005 -0.00020 0.00001 -0.00026 0.00000 -0.00002 0.00024 0.00027 0.00006 0.00006 -0.00014 2.72643 2.63069 2.72684 2.63058 2.34864 2.67634 2.68031 2.86247 2.67634 2.68033 2.86246 2.65760 2.65757 2.67003 2.07181 2.66999 2.07181 2.66809 2.06778 2.66808 2.06776 2.09032 2.08849 2.08373 2.09033 2.08376 2.08844 2.67126 2.06985 2.67127 2.06985 2.06904 2.06904 2.06070 2.06059 2.03255 2.12885 2.12179 2.03245 2.12906 2.12168 2.10111 2.03013 2.14863 2.10134 2.02980 2.14873 2.12427 2.06918 2.08973 2.12431 2.06913 2.08974 2.07862 2.08154 2.12302 2.07858 2.08152 2.12308 1.93029 1.94508 1.93509 1.87541 1.88578 1.88997 1.93014 1.93509 1.94521 1.88581 1.87545 1.88990 2.09573 2.09147 2.09596 2.09574 2.09149 2.09593 2.08644 2.09256 2.10418 2.08644 2.09258 2.10416 1.83853 2.22223 2.22241 1.27236 -1.95407 3.12514 -0.01168 -1.27011 1.95627 -3.12647 0.01035 3.06674 0.01595 -0.07547 -3.12626 -0.00425 -3.14156 3.13795 0.00064 -1.32387 0.76115 2.86780 1.81707 -2.38109 -0.27444 -3.06704 -0.01621 0.07527 3.12610 0.00439 3.14155 -3.13791 -0.00075 1.32887 -2.86285 -0.75620 -1.81197 0.27950 2.38615 -3.07056 0.06795 -0.01634 3.12217 3.07080 -0.06782 0.01652 -3.12210 -0.00665 -3.14058 3.13061 -0.00332 0.00670 3.14054 -3.13041 0.00343 0.00456 -3.13855 -3.13387 0.00620 -0.00453 3.13853 3.13402 -0.00611 0.00651 -3.13356 3.14042 0.00036 -0.00665 3.13347 -3.14047 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000029 0.007097 0.002113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.681488e-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 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 6 18 7 18 18 6 8 12 7 9 13 10 11 14 19 15 20 16 21 17 22 23 24 25 26 27 28 16 29 17 30 31 32 1.4424 1.3922 1.4428 1.3919 1.2428 1.4164 1.4183 1.5148 1.4163 1.4184 1.5148 1.4064 1.4064 1.4129 1.0964 1.4129 1.0964 1.4119 1.0942 1.4118 1.0942 1.1062 1.1052 1.1027 1.1062 1.1027 1.1052 1.4136 1.0953 1.4136 1.0953 1.0949 1.0949 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 6 7 6 6 8 7 7 9 1 1 4 2 2 5 4 4 14 5 5 15 6 6 16 7 7 17 4 4 4 23 23 24 5 5 5 26 26 27 8 8 16 9 9 17 10 10 14 11 11 15 1 1 2 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 8 12 12 9 13 13 4 10 10 5 11 11 14 19 19 15 20 20 16 21 21 17 22 22 23 24 25 24 25 25 26 27 28 27 28 28 16 29 29 17 30 30 14 31 31 15 32 32 2 3 3 118.0939 118.0882 116.466 121.9592 121.5748 116.4555 121.9832 121.5613 120.381 116.3349 123.0926 120.4037 116.3005 123.1049 121.7103 118.5524 119.7369 121.7129 118.5472 119.7394 119.1028 119.2594 121.6375 119.096 119.2565 121.6473 110.6035 111.4377 110.8723 107.4515 108.0439 108.293 110.5933 110.8707 111.4499 108.0475 107.4539 108.2867 120.0734 119.835 120.0901 120.0753 119.837 120.0861 119.5477 119.8926 120.5597 119.5479 119.8947 120.5574 105.3309 127.3215 127.3471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 6 6 18 18 7 7 8 8 12 12 6 6 12 12 6 6 6 8 8 8 9 9 13 13 7 7 13 13 7 7 7 9 9 9 1 1 4 4 2 2 5 5 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 29 29 9 9 30 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 6 6 18 18 7 7 18 18 6 6 6 6 8 8 8 8 12 12 12 12 12 12 7 7 7 7 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 4 10 2 3 5 11 1 3 1 10 1 10 14 19 14 19 23 24 25 23 24 25 2 11 2 11 15 20 15 20 26 27 28 26 27 28 16 21 16 21 17 22 17 22 16 29 16 29 17 30 17 30 14 31 14 31 15 32 15 32 10 31 10 31 11 32 11 73.0034 -111.8704 179.0325 -0.725 -72.6822 112.1848 -179.1997 0.5577 175.6858 0.9004 -4.3406 -179.126 -0.2337 -179.9946 179.7926 0.0317 -75.6428 43.8176 164.5222 104.3295 -136.2102 -15.5056 -175.7148 -0.9244 4.3185 179.1089 0.2469 179.996 -179.7863 -0.0371 76.0858 -164.0825 -43.3787 -103.8792 15.9525 136.6562 -175.8999 3.9146 -0.9189 178.8957 175.9258 -3.9009 0.9373 -178.8893 -0.3922 -179.9394 179.3659 -0.1813 0.3948 179.9388 -179.3514 0.1926 0.2436 -179.8288 -179.5664 0.3612 -0.2448 179.8272 179.5776 -0.3504 0.3879 -179.5392 179.9339 0.0068 -0.3967 179.5308 -179.9395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:12,13,14,15,16,17,8,9,10,11,4,5,6,7,18,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s6;s7;s4;s5;s8;s9;s10s14;s11s15;s1s2s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267633 0.000000 2.332704 2.333606 0.000000 2.397237 4.361435 3.315161 0.000000 4.352736 2.397272 3.293694 5.837601 0.000000 1.362551 3.512513 2.677209 1.394915 5.371304 0.000000 3.538125 1.397118 2.677105 5.401582 1.377564 4.641013 0.000000 3.665913 5.672765 4.307003 1.394872 7.074933 2.416016 6.648630 0.000000 5.661525 3.665950 4.278868 7.071194 1.394876 6.616545 2.385937 8.236701 0.000000 2.378954 4.337382 3.302259 2.416051 6.293055 1.394976 5.378608 2.789708 7.442996 0.000000 4.328878 2.378894 3.281262 6.293286 2.415912 5.348551 1.378313 7.446799 2.789590 5.784401 0.000000 2.857206 4.317961 3.670927 1.493188 5.397593 2.510842 5.276619 2.492337 6.644709 3.789647 6.404768 0.000000 4.312126 2.857207 3.658295 5.399941 1.493105 5.250322 2.510996 6.650545 2.492260 6.406557 3.789435 4.611004 0.000000 4.152213 6.217236 4.720953 2.416011 7.797760 2.789745 7.182852 1.394912 8.914121 2.415838 7.765675 3.777377 7.596490 0.000000 6.204994 4.152261 4.690153 7.792755 2.416036 7.149805 2.755229 8.912718 1.394932 7.760357 2.415782 7.589755 3.777318 9.409502 0.000000 3.653970 5.654284 4.297123 2.789787 7.455170 2.416063 6.629982 2.415969 8.558022 1.394813 7.022037 4.282895 7.490928 1.394751 8.884427 0.000000 5.643208 3.654029 4.269285 7.451798 2.789827 6.598062 2.386493 8.558191 2.415995 7.018134 1.394850 7.485939 4.282852 8.886004 1.394756 8.183400 0.000000 1.402653 1.388682 1.225339 3.179874 3.150799 2.323159 2.323040 4.406229 4.374071 3.160161 3.131367 3.421401 3.401646 4.899344 4.865545 4.392034 4.360106 0.000000 4.556569 6.460169 5.080584 2.164088 7.649624 3.406777 7.383518 1.086718 8.780477 3.876329 8.268650 2.708249 7.062330 2.145103 9.555770 3.394646 9.324690 5.233845 0.000000 6.448661 4.556659 5.052732 7.644712 2.164138 7.351873 3.379762 8.779201 1.086827 8.263916 3.876322 7.055251 2.708158 9.555915 2.145254 9.323362 3.394799 5.202961 9.215402 0.000000 2.622679 4.228807 3.489691 3.403536 6.311318 2.158994 5.221744 3.876325 7.406902 1.086638 5.401278 4.667624 6.641513 3.397782 7.552890 2.150129 6.648499 3.251537 4.962910 8.318329 0.000000 4.215870 2.615777 3.470761 6.307184 3.399961 5.188566 2.152332 7.406594 3.875189 5.398185 1.085599 6.634990 4.662822 7.554822 3.399236 6.649653 2.153164 3.223268 8.318688 4.961910 4.836712 0.000000 3.011588 3.942940 3.139132 2.135392 4.595843 2.904916 4.662358 3.131583 5.757152 4.190973 5.828904 1.094634 3.780837 4.351132 6.751541 4.776077 6.782278 3.096174 3.331018 6.098958 4.984506 6.206363 0.000000 2.703462 4.057772 4.032770 2.142174 5.305044 2.754090 5.146763 3.279822 6.632294 4.092696 6.331630 1.095141 4.450516 4.463367 7.608020 4.787262 7.478887 3.449879 3.570142 7.065595 4.831690 6.541554 1.784354 0.000000 3.922390 5.388335 4.654542 2.153803 6.299958 3.416620 6.299508 2.599127 7.495838 4.563365 7.453577 1.095406 5.375597 3.988291 8.507023 4.789617 8.488461 4.503156 2.359687 7.801686 5.527425 7.715747 1.770584 1.760351 0.000000 3.945137 3.023383 3.137029 4.605168 2.135259 4.648550 2.916402 5.769706 3.125523 5.838932 4.194942 3.785986 1.094627 6.765565 4.346627 6.795205 4.775754 3.091375 6.111793 3.321023 6.220931 4.985737 2.844509 3.832805 4.497542 0.000000 5.383282 3.920102 4.645568 6.306126 2.153621 6.277011 3.408472 7.506848 2.600649 7.457965 4.562079 5.379260 1.095398 8.518915 3.989248 8.497429 4.789479 4.485034 7.814860 2.362813 7.723803 5.521805 4.498947 5.230208 6.011028 1.771124 0.000000 4.045808 2.693047 4.015132 5.298617 2.142278 5.109463 2.759121 6.627983 3.284403 6.324099 4.089221 4.443897 1.095248 7.603699 4.466876 7.473181 4.787574 3.424430 7.062650 3.577464 6.539917 4.821006 3.820789 4.029105 5.223016 1.784215 1.760153 0.000000 5.238260 7.287481 5.690430 3.400255 8.800687 3.875800 8.215894 2.154203 9.877204 3.399960 8.766558 4.645345 8.581882 1.086056 10.359117 2.153856 9.846733 5.954442 2.466690 10.489476 4.293413 8.545231 5.217949 5.379138 4.665303 7.706366 9.470666 8.623800 0.000000 7.274333 5.238391 5.658057 8.793938 3.400375 8.182320 3.841367 9.873860 2.154320 8.759474 3.399988 8.573593 4.645385 10.357119 1.086139 9.843204 2.153894 5.920250 10.487392 2.466918 8.541367 4.296021 7.691112 8.627180 9.456410 5.211470 4.666954 5.384312 11.277005 0.000000 4.530142 6.420464 5.058195 3.875901 8.255960 3.400333 7.343085 3.400195 9.300374 2.154113 7.569488 5.369001 8.415345 2.153993 9.499018 1.086114 8.696653 5.203202 4.289061 10.110608 2.474469 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-0.6650 1.0349 -88.1253 -90.3762 -112.0832 0.0722 -0.0514 2.9296 8.7362 6.4854 -15.2216 0.0722 -0.0514 2.9296 4.6378 25.1700 4.0652 1.1509 11.5216 -52.3628 0.6329 0.6238 3.2138 0.0419 -5670.6705 -1042.5804 -414.1741 1.1537 -1.4893 -0.0823 12.1303 -0.5432 -4.3668 -1042.8318 -1089.5607 -250.1500 4.9842 0.2007 0.3276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:12,13,14,15,16,17,8,9,10,11,4,5,6,7,18,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s6;s7;s4;s5;s8;s9;s10s14;s11s15;s1s2s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.213653 0.000000 2.362342 2.362381 0.000000 2.480503 4.374827 3.258558 0.000000 4.373209 2.481109 3.255536 5.862545 0.000000 1.442363 3.575963 2.839180 1.416363 5.509327 0.000000 3.576387 1.442767 2.839502 5.511516 1.416333 4.837270 0.000000 3.745424 5.737179 4.410026 1.418341 7.211507 2.410055 6.861047 0.000000 5.736093 3.745934 4.407891 7.212061 1.418400 6.859332 2.409943 8.528388 0.000000 2.420344 4.459649 3.775616 2.481763 6.581573 1.406375 5.713836 2.817893 7.874233 0.000000 4.461852 2.420241 3.778829 6.585609 2.481886 5.715800 1.406381 7.878026 2.817926 6.342680 0.000000 2.949484 4.246379 3.263955 1.514803 5.193897 2.563595 5.191221 2.560524 6.516335 3.871002 6.458330 0.000000 4.243059 2.950651 3.257823 5.191357 1.514777 5.187064 2.563842 6.513201 2.560384 6.452856 3.871249 4.207866 0.000000 4.232261 6.342324 5.068832 2.472802 8.074160 2.793016 7.520758 1.412922 9.377962 2.441325 8.361481 3.865218 7.571086 0.000000 6.342636 4.232509 5.069068 8.076410 2.472839 7.520646 2.792861 9.379840 1.412870 8.359200 2.441325 7.575574 3.865096 10.080161 0.000000 3.720610 5.808308 4.810346 2.866857 7.803933 2.429570 7.027452 2.448731 9.090918 1.411875 7.682853 4.381636 7.549273 1.413585 9.623586 0.000000 5.810061 3.720615 4.812899 7.807750 2.866946 7.029010 2.429465 9.094548 2.448734 7.682363 1.411845 7.554795 4.381699 9.625547 1.413612 8.991328 0.000000 1.392168 1.391924 1.242800 3.169254 3.167156 2.431000 2.431067 4.479216 4.477751 3.414486 3.416440 3.237649 3.233948 5.091810 5.091741 4.664085 4.665469 0.000000 4.638732 6.505502 5.081096 2.167991 7.730484 3.405950 7.552999 1.096363 9.016875 3.914233 8.656044 2.755067 6.862302 2.176028 9.971460 3.440122 9.814254 5.260005 0.000000 6.503581 4.639310 5.077646 7.729880 2.167988 7.550272 3.405834 9.015612 1.096365 8.651274 3.914267 6.864431 2.754739 9.968296 2.176010 9.809466 3.440143 5.257795 9.391064 0.000000 2.604207 4.335817 4.040911 3.457335 6.617400 2.163235 5.563930 3.911629 7.850098 1.094240 5.972224 4.726603 6.721410 3.445240 8.163147 2.193517 7.326285 3.528604 5.007942 8.722461 0.000000 4.339313 2.603653 4.045747 6.622493 3.457374 5.567331 2.163197 7.855132 3.911645 5.973978 1.094227 6.727275 4.726810 8.166999 3.445294 7.328549 2.193582 3.531737 8.728263 5.007959 5.436282 0.000000 3.175519 4.013974 2.649281 2.167376 4.541366 2.990235 4.700911 3.186951 5.773120 4.297727 5.977927 1.106161 3.554928 4.432911 6.859730 4.884976 6.951694 2.975379 3.354693 6.062844 5.076134 6.370204 0.000000 2.720290 3.780531 3.464037 2.177125 4.792168 2.799814 4.783582 3.375833 6.156796 4.161785 6.086491 1.105201 3.781888 4.573850 7.228766 4.890892 7.202494 3.086360 3.660664 6.525945 4.861677 6.367507 1.782787 0.000000 4.004833 5.311284 4.281491 2.168108 6.073919 3.457385 6.207020 2.673303 7.346831 4.638574 7.507692 1.102656 4.930868 4.078148 8.484686 4.885425 8.559102 4.336021 2.421490 7.577695 5.584304 7.814254 1.787469 1.789507 0.000000 4.018331 3.182573 2.647385 4.546791 2.167231 4.703992 2.993513 5.776993 3.183711 5.978455 4.300181 3.564860 1.106171 6.861397 4.430543 6.951920 4.885009 2.978535 6.067756 3.349225 6.369777 5.079707 2.720931 3.418638 4.262096 0.000000 5.306964 4.004503 4.277730 6.071317 2.168077 6.202708 3.456778 7.344082 2.674004 7.502332 4.638060 4.930237 1.102672 8.480763 4.078455 8.554007 4.885252 4.332636 7.576057 2.422898 7.808340 5.583480 4.253442 4.499613 5.488413 1.787530 0.000000 3.769596 2.717146 3.450580 4.780092 2.177234 4.771271 2.798059 6.144558 3.377819 6.074228 4.160733 3.770823 1.105173 7.216123 4.575406 7.189836 4.891223 3.075266 6.514382 3.663640 6.356102 4.859776 3.396032 3.098834 4.491440 1.782800 1.789426 0.000000 5.327355 7.432341 6.070226 3.458286 9.114487 3.888300 8.591485 2.176222 10.401788 3.435853 9.422719 4.735925 8.570080 1.095317 11.113514 2.179560 10.671035 6.166574 2.501664 10.962263 4.357903 9.219021 5.296380 5.500861 4.759949 7.813968 9.445570 8.232097 0.000000 7.432644 5.327607 6.070417 9.116755 3.458338 8.591354 3.888147 10.403709 2.176198 9.420364 3.435823 8.574637 4.735768 11.113482 1.095319 10.668968 2.179543 6.166485 10.965541 2.501690 9.215068 4.357943 7.812671 8.244767 9.449392 5.292903 4.760533 5.503067 12.133747 0.000000 4.593736 6.605347 5.680164 3.961745 8.681201 3.423713 7.808214 3.444235 9.933541 2.175552 8.326260 5.476511 8.532061 2.184231 10.363491 1.094898 9.631297 5.527700 4.348476 10.700094 2.531589 7.860429 5.960494 5.964323 5.960551 7.951879 9.558818 8.187320 2.519425 11.396859 0.000000 6.607939 4.593655 5.683882 8.685992 3.961833 7.810805 3.423649 9.938342 3.444207 8.326938 2.175547 8.538245 5.476572 10.366752 2.184230 9.632567 1.094896 5.529830 10.706040 4.348462 7.859245 2.531747 7.952813 8.199994 9.564508 5.960568 5.960321 5.964669 11.400303 2.519347 10.184848 0.000000 1.1946929 0.1983759 0.1789840 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8195 LenP2D= 26733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.13D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.215205629057 -804.128914658123 0.086290970934 -804.457288033847 -0.328373375724 -804.404209753368 0.053078280479 -804.564129476522 -0.159919723154 -804.614362545388 -0.050233068866 -804.614637873382 -0.000275327994 -804.614885787896 -0.000247914514 -804.614892411249 -0.000006623352 -804.615015386766 -0.000122975517 -804.615014971685 0.000000415081 -804.615015836613 -0.000000864928 -804.615015887226 -0.000000050613 -804.615015928188 -0.000000040961 -804.615015930563 -0.000000002375 -804.615015930651 -0.000000000088 -804.615015930662 -0.000000000011 -804.615015931 17 8.018294733659e+02 -4.371884242789e+03 1.517817439881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30825064e-01 -2.83208713e-01 -2.61616165e-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 29 30 31 32 8 8 8 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 1 1 1 1 0.050445673 -0.005516813 0.024896343 -0.030159066 -0.003853847 0.015720318 0.000741450 0.003179965 -0.023942786 0.002395624 -0.020578739 0.000728129 0.006318348 -0.028908413 -0.005606461 -0.041836452 0.013211958 -0.020270417 0.005945027 0.009269539 0.001044864 -0.008049497 0.003377752 -0.003129254 0.009725869 0.001913808 -0.004484418 0.003165679 0.010432902 0.004594712 0.005116032 0.019201570 0.001220490 0.001921532 -0.007149805 0.003697792 -0.002499111 -0.006436696 0.004496986 -0.010894058 0.001031840 -0.006937885 0.010715783 0.000911834 -0.006970799 -0.004390034 0.009413776 -0.000042819 0.005715811 0.011657472 -0.000550876 -0.004586336 -0.004382777 0.019930298 -0.000321976 -0.006449293 -0.000953904 0.000431044 -0.006266748 -0.000990607 0.004604587 0.003688040 0.003054440 -0.004761493 0.003419384 0.003125705 0.008063380 -0.003207749 -0.002352990 0.005628404 -0.001612715 0.004907386 -0.003098200 -0.002622800 -0.003032562 -0.007903423 -0.003140878 -0.002392272 0.003190761 -0.002366612 -0.003100443 -0.005620309 -0.001503863 0.004676527 -0.005661161 0.000812539 -0.003392657 0.005492082 0.000803610 -0.003318880 -0.002069193 0.005865763 -0.000249181 0.002233222 0.005805996 -0.000374776 0.050445673 0.010862699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.633515030754 -804.633534797355 -0.000019766601 -804.633533962345 0.000000835009 -804.633534955977 -0.000000993631 -804.633534969589 -0.000000013612 -804.633534976505 -0.000000006917 -804.633534977118 -0.000000000612 -804.633534977104 0.000000000014 -804.633534977122 -0.000000000018 -804.633534977 9 8.006766475416e+02 -4.325485274679e+03 1.495372655697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13232 0.85935 0.94654 0.90066 0.97166 1.28837 1.17983 0.15665 0.46153 0.37904 1.13232 0.85935 0.94659 0.90064 0.97173 1.28809 1.17989 0.15685 0.46144 0.37893 1.13254 0.85912 0.97723 0.85629 1.29252 1.05345 1.03300 0.40449 0.38685 0.21875 1.17440 0.81395 0.75808 0.38550 0.89993 0.89274 0.78780 -0.08133 -0.13248 0.15573 1.17440 0.81395 0.75808 0.38532 0.90005 0.89258 0.78785 -0.08144 -0.13231 0.15565 1.17444 0.81386 0.76934 0.36423 0.73816 0.95993 0.83255 0.00274 -0.04691 0.15809 1.17444 0.81386 0.76934 0.36460 0.73789 0.95977 0.83278 0.00260 -0.04625 0.15817 1.17440 0.81406 0.75379 0.54450 0.89228 0.93093 0.78557 0.07824 0.17155 0.23355 1.17440 0.81406 0.75378 0.54452 0.89237 0.93078 0.78564 0.07761 0.17160 0.23357 1.17437 0.81408 0.75423 0.53716 0.90561 0.92126 0.79514 0.06071 0.15184 0.23137 1.17437 0.81408 0.75423 0.53722 0.90572 0.92105 0.79527 0.06035 0.15210 0.23148 1.17417 0.81429 0.72082 0.74377 0.92390 0.87931 0.93588 0.21631 0.17613 0.23052 1.17417 0.81429 0.72082 0.74378 0.92380 0.87936 0.93595 0.21601 0.17626 0.23065 1.17442 0.81417 0.75597 0.52428 0.91964 0.90399 0.78093 0.15566 -0.02022 0.22306 1.17442 0.81417 0.75597 0.52427 0.91978 0.90381 0.78098 0.15557 -0.01988 0.22285 1.17441 0.81418 0.75551 0.52376 0.89635 0.92840 0.78091 0.04776 0.09101 0.20392 1.17441 0.81418 0.75551 0.52378 0.89652 0.92817 0.78097 0.04783 0.09109 0.20377 1.17453 0.81423 0.80715 0.14378 0.80880 0.79077 0.84350 0.13336 0.13415 0.11688 0.51564 0.24983 0.51564 0.24983 0.51118 0.23464 0.51117 0.23455 0.50527 0.23481 0.50707 0.25656 0.51092 0.26190 0.50521 0.23473 0.51091 0.26187 0.50713 0.25659 0.51549 0.25485 0.51548 0.25485 0.51519 0.25146 0.51519 0.25144 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 29 30 31 32 O O O 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 H H H H -0.275951 -0.275826 -0.214261 0.345681 0.345868 0.233549 0.232789 -0.378880 -0.378348 -0.345770 -0.345858 -0.815105 -0.815088 -0.231879 -0.231936 -0.216202 -0.216221 0.232844 0.234521 0.234530 0.254182 0.254284 0.259912 0.236375 0.227181 0.260059 0.227220 0.236280 0.229666 0.229669 0.233345 0.233369 0.00000 1.37255467e-03 -3.35481405e-01 -1.03315543e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0035 -0.8527 -0.2626 0.8922 -83.4650 -90.2628 -114.8019 0.0085 0.0147 2.0693 12.7115 5.9138 -18.6253 0.0085 0.0147 2.0693 0.5757 19.5387 19.1261 0.1311 15.8597 -38.0256 0.1856 -1.9858 5.9891 0.1172 -5975.2870 -1004.3172 -320.5471 -0.2824 -0.3396 -0.6982 -25.7260 -1.4380 -50.7444 -1127.1208 -1256.1377 -236.8239 19.2824 -0.2024 -0.2451 0 -804.633535 4.226E-9 5.577E-5 9.450726,4.3967498,-13.8474758,0.0063415,0.0109435,1.5384727 C01 [X(C15H14O3)] 0.0013726 -0.3354814 -0.1033155 @ 0.000233854 0.000071692 0.000122387 0.000014410 0.000017330 0.000066792 0.000010163 0.000025010 -0.000023355 0.000078569 0.000080601 0.000041151 -0.000044239 0.000091867 0.000037371 -0.000312194 -0.000118759 -0.000152591 0.000106965 -0.000082936 -0.000066103 0.000010713 -0.000030513 -0.000029201 -0.000030889 -0.000043672 -0.000004607 0.000039389 0.000005135 0.000037011 -0.000035207 -0.000015128 0.000017951 0.000000886 0.000013678 -0.000018726 -0.000000967 -0.000007174 -0.000032425 -0.000012485 0.000006513 0.000028403 0.000024087 0.000026268 0.000022956 -0.000006663 0.000015927 -0.000032064 0.000020118 0.000018083 -0.000028385 -0.000103923 -0.000054021 -0.000024554 -0.000005723 0.000014801 -0.000003308 0.000008815 0.000015692 -0.000005161 -0.000014077 -0.000001024 0.000002804 0.000018126 0.000002555 0.000002793 -0.000016571 -0.000008489 0.000000422 0.000001099 -0.000008681 -0.000002640 -0.000002080 -0.000007551 0.000015259 0.000012150 -0.000000972 0.000015187 0.000003963 -0.000003658 0.000008732 0.000005142 -0.000012867 0.000005530 0.000000062 0.000000003 -0.000005526 -0.000001005 -0.000004637 -0.000004096 -0.000001175 -0.000003751 0.000004184 -0.000001311 -0.000001323 0.000003812 228.1586999999999 AuxInfo=1/0/N:12,13,14,15,16,17,8,9,10,11,4,5,6,7,18,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s6;s7;s4;s5;s8;s9;s10s14;s11s15;s1s2s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000069233 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:12,13,14,15,16,17,8,9,10,11,4,5,6,7,18,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s6;s7;s4;s5;s8;s9;s10s14;s11s15;s1s2s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5575.inp" -scrdir="/scratch/" chk=000069233-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 000069233 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 16 16 16 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000372 0.000072 0.020459 0.006473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.418375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1224.8024271733 208 488 208 64 64 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 32 32 32 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 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:12,13,14,15,16,17,8,9,10,11,4,5,6,7,18,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s6;s7;s4;s5;s8;s9;s10s14;s11s15;s1s2s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.213653 0.000000 2.362342 2.362381 0.000000 2.480502 4.374827 3.258557 0.000000 4.373209 2.481109 3.255536 5.862545 0.000000 1.442363 3.575963 2.839180 1.416363 5.509328 0.000000 3.576388 1.442767 2.839502 5.511516 1.416333 4.837271 0.000000 3.745424 5.737179 4.410026 1.418342 7.211508 2.410055 6.861048 0.000000 5.736094 3.745934 4.407891 7.212061 1.418400 6.859333 2.409943 8.528388 0.000000 2.420343 4.459649 3.775615 2.481763 6.581573 1.406374 5.713836 2.817894 7.874234 0.000000 4.461853 2.420241 3.778829 6.585609 2.481885 5.715801 1.406380 7.878027 2.817926 6.342680 0.000000 2.949484 4.246379 3.263955 1.514803 5.193898 2.563595 5.191222 2.560525 6.516336 3.871002 6.458330 0.000000 4.243060 2.950652 3.257823 5.191357 1.514777 5.187065 2.563843 6.513201 2.560384 6.452856 3.871249 4.207866 0.000000 4.232261 6.342325 5.068832 2.472803 8.074160 2.793016 7.520759 1.412923 9.377963 2.441325 8.361482 3.865218 7.571087 0.000000 6.342636 4.232509 5.069068 8.076410 2.472839 7.520646 2.792861 9.379840 1.412870 8.359199 2.441325 7.575574 3.865096 10.080161 0.000000 3.720610 5.808308 4.810346 2.866857 7.803933 2.429569 7.027452 2.448732 9.090919 1.411875 7.682854 4.381637 7.549273 1.413585 9.623587 0.000000 5.810061 3.720614 4.812899 7.807749 2.866945 7.029010 2.429464 9.094548 2.448734 7.682363 1.411845 7.554794 4.381699 9.625548 1.413612 8.991328 0.000000 1.392168 1.391924 1.242799 3.169254 3.167157 2.431000 2.431068 4.479216 4.477752 3.414486 3.416440 3.237650 3.233949 5.091810 5.091741 4.664085 4.665468 0.000000 4.638732 6.505502 5.081095 2.167991 7.730484 3.405950 7.552999 1.096362 9.016875 3.914233 8.656044 2.755068 6.862302 2.176028 9.971460 3.440122 9.814253 5.260005 0.000000 6.503582 4.639310 5.077646 7.729880 2.167988 7.550272 3.405834 9.015612 1.096365 8.651274 3.914266 6.864431 2.754738 9.968296 2.176010 9.809466 3.440143 5.257795 9.391063 0.000000 2.604206 4.335816 4.040910 3.457335 6.617400 2.163234 5.563930 3.911630 7.850098 1.094240 5.972225 4.726603 6.721411 3.445240 8.163146 2.193517 7.326284 3.528604 5.007941 8.722461 0.000000 4.339313 2.603652 4.045747 6.622492 3.457374 5.567331 2.163196 7.855132 3.911646 5.973977 1.094227 6.727275 4.726810 8.166999 3.445294 7.328549 2.193582 3.531736 8.728262 5.007958 5.436281 0.000000 3.175520 4.013974 2.649281 2.167375 4.541367 2.990236 4.700912 3.186951 5.773121 4.297727 5.977928 1.106161 3.554929 4.432911 6.859730 4.884976 6.951695 2.975380 3.354692 6.062845 5.076134 6.370204 0.000000 2.720290 3.780530 3.464035 2.177125 4.792168 2.799814 4.783582 3.375833 6.156796 4.161785 6.086490 1.105201 3.781888 4.573850 7.228765 4.890892 7.202493 3.086360 3.660664 6.525945 4.861677 6.367506 1.782787 0.000000 4.004833 5.311284 4.281490 2.168109 6.073919 3.457385 6.207021 2.673303 7.346832 4.638574 7.507692 1.102656 4.930868 4.078148 8.484686 4.885425 8.559102 4.336022 2.421490 7.577696 5.584304 7.814253 1.787468 1.789507 0.000000 4.018331 3.182573 2.647385 4.546791 2.167232 4.703992 2.993514 5.776993 3.183711 5.978455 4.300181 3.564860 1.106171 6.861397 4.430543 6.951920 4.885009 2.978535 6.067755 3.349226 6.369776 5.079707 2.720931 3.418638 4.262095 0.000000 5.306964 4.004504 4.277729 6.071317 2.168077 6.202708 3.456778 7.344081 2.674004 7.502331 4.638060 4.930237 1.102671 8.480763 4.078455 8.554006 4.885251 4.332636 7.576056 2.422898 7.808339 5.583479 4.253442 4.499613 5.488412 1.787530 0.000000 3.769597 2.717147 3.450580 4.780092 2.177234 4.771272 2.798060 6.144558 3.377820 6.074228 4.160734 3.770823 1.105174 7.216123 4.575407 7.189836 4.891223 3.075267 6.514382 3.663640 6.356103 4.859776 3.396033 3.098834 4.491440 1.782800 1.789426 0.000000 5.327354 7.432340 6.070226 3.458286 9.114487 3.888300 8.591485 2.176222 10.401789 3.435854 9.422719 4.735925 8.570080 1.095317 11.113514 2.179560 10.671035 6.166574 2.501664 10.962263 4.357903 9.219021 5.296380 5.500861 4.759949 7.813967 9.445569 8.232097 0.000000 7.432645 5.327607 6.070417 9.116755 3.458338 8.591355 3.888147 10.403709 2.176198 9.420364 3.435823 8.574637 4.735768 11.113483 1.095319 10.668969 2.179543 6.166485 10.965541 2.501691 9.215068 4.357943 7.812672 8.244767 9.449392 5.292903 4.760534 5.503068 12.133747 0.000000 4.593736 6.605347 5.680164 3.961745 8.681202 3.423713 7.808214 3.444235 9.933541 2.175552 8.326261 5.476511 8.532062 2.184231 10.363491 1.094898 9.631297 5.527700 4.348476 10.700094 2.531590 7.860429 5.960494 5.964323 5.960551 7.951879 9.558818 8.187320 2.519425 11.396859 0.000000 6.607940 4.593655 5.683882 8.685991 3.961832 7.810805 3.423648 9.938342 3.444207 8.326938 2.175547 8.538245 5.476572 10.366752 2.184230 9.632567 1.094897 5.529830 10.706040 4.348461 7.859245 2.531748 7.952814 8.199993 9.564509 5.960568 5.960321 5.964669 11.400303 2.519347 10.184848 0.000000 C15H14O3 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 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:12,13,14,15,16,17,8,9,10,11,4,5,6,7,18,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:32OOO1C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s6;s7;s4;s5;s8;s9;s10s14;s11s15;s1s2s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1946929 0.1983758 0.1789840 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= 9316 NPrTT= 48006 LenC2= 8195 LenP2D= 26733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.13D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.263139708996 -804.154390199817 0.108749509179 -804.469431714291 -0.315041514473 -804.457917375835 0.011514338456 -804.582485729360 -0.124568353525 -804.632845351905 -0.050359622545 -804.633181255622 -0.000335903717 -804.633524090590 -0.000342834968 -804.633530941348 -0.000006850758 -804.633481047043 0.000049894305 -804.633480167506 0.000000879536 -804.633481636358 -0.000001468852 -804.633481676228 -0.000000039870 -804.633481763493 -0.000000087265 -804.633481766043 -0.000000002550 -804.633481766085 -0.000000000042 -804.633481766108 -0.000000000023 -804.633481766 17 8.006769553396e+02 -4.325485860291e+03 1.495372996012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811845. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 3.58D+02 8.90D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.04D+02 3.79D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 4.19D-01 7.78D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 1.32D-04 1.10D-03. 68 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 2.13D-08 1.48D-05. 9 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 2.18D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.25D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.471 0.042 173.859 -0.041 -3.554 91.700 372.410 0.118 348.840 -0.094 -23.048 179.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1900S Sat Jun 3 14:01:52 2017 -18.82427 -18.82418 -18.77394 -10.08277 -9.97243 -9.97236 -9.92884 -9.92879 -9.91610 -9.91607 -9.91455 -9.91453 -9.91314 -9.91311 -9.91282 -9.91279 -9.89727 -9.89725 -1.05650 -0.98136 -0.95438 -0.79215 -0.78565 -0.71109 -0.70931 -0.70250 -0.67965 -0.63741 -0.62732 -0.60354 -0.55677 -0.55358 -0.54818 -0.51342 -0.49499 -0.45163 -0.44904 -0.44827 -0.42877 -0.42805 -0.40554 -0.40235 -0.39731 -0.38694 -0.38432 -0.37564 -0.37434 -0.36511 -0.35394 -0.35036 -0.34961 -0.32470 -0.32325 -0.31921 -0.31646 -0.31240 -0.31215 -0.27925 -0.27396 -0.25208 -0.23110 -0.22929 -0.22513 -0.22037 -0.05150 -0.04399 -0.04349 -0.04036 -0.03204 0.02548 0.07681 0.08265 0.08572 0.09208 0.09578 0.11805 0.12741 0.12942 0.13118 0.13447 0.13641 0.13971 0.14318 0.15341 0.15517 0.15964 0.16420 0.17090 0.17520 0.19375 0.20433 0.20498 0.21561 0.22511 0.23783 0.24502 0.24738 0.26034 0.26183 0.26704 0.27151 0.27601 0.27728 0.29056 0.29385 0.31381 0.32560 0.34301 0.34510 0.35021 0.35044 0.35910 0.35946 0.36532 0.36644 0.36933 0.37333 0.38137 0.38652 0.39716 0.40016 0.40167 0.40181 0.41644 0.41828 0.42383 0.42557 0.43006 0.43485 0.47080 0.48182 0.48441 0.49482 0.49829 0.51169 0.51785 0.51909 0.53439 0.57969 0.60443 0.60999 0.61219 0.61363 0.62146 0.63017 0.64249 0.65778 0.69579 0.69657 0.70914 0.70990 0.71639 0.78420 0.80370 0.85883 0.86168 0.86341 0.89257 0.89540 0.90957 0.91074 0.93147 0.93477 0.94933 0.95469 0.96719 0.98858 1.01678 1.02212 1.05836 1.07528 1.07675 1.08842 1.11331 1.12203 1.16082 1.17174 1.19466 1.19495 1.23152 1.26932 1.27629 1.28383 1.31783 1.39262 1.45253 1.45365 1.66543 1.74384 1.74653 22.26681 22.31729 22.35309 22.52097 22.52861 22.56983 22.56998 22.61322 22.63898 22.64587 22.64886 22.67198 22.67321 22.77117 22.77194 41.50518 41.53587 41.53651 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 29 30 31 32 O O O 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 H H H H -0.275995 -0.275867 -0.214408 0.345743 0.345936 0.233400 0.232639 -0.378953 -0.378419 -0.345593 -0.345684 -0.814986 -0.814975 -0.231867 -0.231926 -0.216240 -0.216259 0.233266 0.234491 0.234497 0.254139 0.254240 0.259857 0.236299 0.227154 0.260007 0.227194 0.236204 0.229674 0.229679 0.233363 0.233388 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.275995 -0.275867 -0.214408 0.345743 0.345936 0.233400 0.232639 -0.144463 -0.143922 -0.091454 -0.091443 -0.091676 -0.091570 -0.002192 -0.002247 0.017123 0.017129 0.233266 0.00000 -1.25468857e-03 3.45453258e-01 -6.11736767e-02 2.35471179e+02 4.19359318e-02 1.73858934e+02 -4.14715555e-02 -3.55369492e+00 9.17004694e+01 -15.3404 -5.2944 0.0006 0.0007 0.0009 6.3370 18.0650 31.6687 46.0559 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 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|A|A|A|A|A|A|A|A|A|A|A|A 17.8720 31.6487 45.7651 72.1761 78.7129 110.2731 130.6732 149.1921 174.5930 194.3931 208.0676 275.5033 286.6992 294.1803 294.4219 410.4858 428.0672 445.0870 446.5894 504.6644 515.4152 526.3737 542.3125 565.9523 634.3721 656.7317 681.5036 708.2467 720.2589 721.9693 750.9025 774.0479 775.1810 815.7822 829.7945 864.0895 865.6044 933.8019 944.9731 947.3370 985.1575 985.3817 985.4503 986.2072 1039.5839 1040.3681 1047.6213 1051.1820 1086.2601 1108.8971 1123.7624 1161.2831 1170.3222 1170.7637 1178.4280 1223.2176 1229.9804 1280.1656 1281.0550 1377.7302 1378.7874 1392.9365 1398.9133 1432.2325 1433.4052 1463.3377 1465.2693 1475.3679 1479.4333 1480.8932 1490.9431 1588.0342 1588.8453 1620.2025 1620.3068 1655.9040 2980.9925 2982.7478 3062.6677 3063.4777 3093.5154 3094.7396 3126.9867 3127.0414 3141.9776 3141.9926 3157.7868 3157.9209 3173.5905 3173.6945 3.6401 4.8952 6.0400 4.9975 8.0196 4.7132 1.0725 1.1555 2.5626 3.3654 6.0265 4.1912 4.0944 4.4214 4.0082 4.5671 3.7371 2.9960 2.9083 5.9201 4.1681 3.7113 5.8219 6.3115 6.9066 6.0903 12.0102 3.4362 2.7836 3.8834 1.6467 1.5824 2.7914 4.9696 4.7012 1.3308 1.3975 4.5674 1.3791 1.5631 1.6009 1.3291 1.3234 1.6515 2.0114 1.9980 1.5383 1.5321 3.3012 1.8917 4.3947 2.1873 1.0933 1.0725 2.4545 2.5817 2.7807 1.4753 1.4762 6.7392 7.7765 1.2464 1.2313 2.1513 2.2320 1.0790 1.0919 1.3700 2.2627 1.8733 1.1908 5.8572 6.1571 7.4121 7.4531 11.6306 1.0373 1.0369 1.0973 1.0973 1.0992 1.0991 1.0870 1.0870 1.0896 1.0896 1.0946 1.0946 1.1002 1.1002 0.0007 0.0029 0.0075 0.0153 0.0293 0.0338 0.0108 0.0152 0.0460 0.0749 0.1537 0.1874 0.1983 0.2254 0.2047 0.4534 0.4035 0.3497 0.3417 0.8883 0.6524 0.6058 1.0088 1.1911 1.6376 1.5476 3.2865 1.0155 0.8508 1.1926 0.5470 0.5586 0.9883 1.9486 1.9072 0.5854 0.6169 2.3466 0.7256 0.8265 0.9154 0.7603 0.7572 0.9464 1.2807 1.2742 0.9947 0.9975 2.2950 1.3705 3.2699 1.7380 0.8823 0.8661 2.0082 2.2759 2.4786 1.4245 1.4273 7.5368 8.7102 1.4249 1.4197 2.6000 2.7020 1.3613 1.3812 1.7570 2.9179 2.4205 1.5596 8.7029 9.1577 11.4639 11.5287 18.7898 5.4310 5.4350 6.0640 6.0675 6.1978 6.2020 6.2621 6.2623 6.3377 6.3378 6.4308 6.4313 6.5284 6.5288 0.0060 0.6828 0.8017 0.0326 0.7175 1.2646 0.0475 2.4619 1.9215 4.8026 2.4035 4.2686 1.8468 2.4825 3.6318 0.4417 1.7679 0.0109 15.1727 10.5783 0.0095 1.2778 0.6014 1.0185 0.8480 1.3284 13.8011 7.8062 12.1303 7.9042 81.9441 26.4359 47.0641 0.2870 26.5164 0.7974 2.7950 3.1702 0.8719 6.5937 2.9902 0.1034 0.1454 0.3377 2.5317 6.6127 3.6503 13.7019 553.4418 10.0740 1139.8959 23.4875 0.0284 1.9681 2.9875 18.3414 0.3899 2.3635 0.1971 1.3750 2.6921 7.7613 16.8177 8.1019 1.1270 0.4135 42.1556 1.7375 23.6369 138.3057 12.5671 5.2599 14.5496 2.6249 3.6067 178.6537 11.6532 28.7810 0.7854 21.5170 28.0811 18.6361 1.5666 7.8675 0.0740 22.1140 41.5841 8.2585 14.2285 10.9192 8 8 8 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 1 1 1 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.02 0.00 0.11 0.02 0.00 -0.11 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 0.03 0.09 0.01 -0.03 -0.09 -0.03 -0.01 -0.13 -0.03 0.01 0.13 0.04 -0.01 0.23 0.03 0.01 -0.23 -0.01 0.03 -0.03 -0.01 -0.03 0.03 -0.03 0.01 -0.14 -0.03 -0.01 0.14 0.00 0.00 0.00 0.03 0.04 0.18 0.03 -0.04 -0.18 -0.04 -0.02 -0.22 -0.04 0.02 0.22 0.00 0.06 0.28 0.08 -0.08 0.25 0.04 -0.01 0.27 0.00 -0.06 -0.27 0.04 0.01 -0.27 0.07 0.08 -0.25 -0.02 0.05 -0.03 -0.02 -0.05 0.03 -0.05 0.02 -0.24 -0.05 -0.01 0.24 0.00 0.12 0.08 0.00 0.11 0.08 0.00 0.12 0.08 0.06 0.00 0.01 -0.06 0.00 0.01 -0.01 0.03 0.03 0.01 0.03 0.03 0.04 -0.09 -0.06 -0.04 -0.09 -0.06 -0.10 -0.02 -0.02 0.10 -0.02 -0.02 0.15 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