Gaussian 09 GINC-KIMIK2022 CBGUSER 000077149 EM64L-G09RevD.01 9-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 232.1473999999999 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,5,6,17,18,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(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/rA:32OOOOC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s1s9;s2s10;s7;s8;s3s11s13;s4s12s14;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15834.inp" -scrdir="/scratch/" chk=000077149.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077149 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 16 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 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 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 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 13 29 14 30 17 31 18 32 6 7 9 8 10 11 15 12 16 13 19 14 20 17 21 18 22 17 18 23 24 25 26 27 28 1.3623 0.9726 1.3624 0.9727 1.3622 0.9731 1.3622 0.973 1.4495 1.3949 1.3947 1.395 1.3947 1.3949 1.4952 1.3948 1.4951 1.395 1.0883 1.395 1.0882 1.3947 1.0874 1.3948 1.0874 1.3947 1.3947 1.0959 1.0948 1.0942 1.0944 1.0958 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 17 18 6 6 7 5 5 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 17 8 8 18 1 1 9 2 2 10 7 7 7 23 23 24 8 8 8 26 26 27 3 3 11 4 4 12 1 2 3 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 29 30 31 32 7 9 9 8 10 10 11 15 15 12 16 16 13 19 19 14 20 20 17 21 21 18 22 22 9 17 17 10 18 18 23 24 25 24 25 25 26 27 28 27 28 28 11 13 13 12 14 14 109.0513 109.0479 108.3136 108.3228 121.0558 118.9428 120.0014 121.0493 118.9475 120.0032 119.9961 121.5107 118.4932 119.9954 121.5157 118.4889 119.9969 120.25 119.7532 119.9931 120.2467 119.7602 120.0022 120.6548 119.343 120.0046 120.6573 119.3381 119.464 120.5352 120.0008 119.4623 120.5334 120.0043 111.6546 110.7385 111.0553 106.8654 106.8678 109.4929 111.0517 111.6563 110.7394 106.8669 109.4884 106.8719 119.446 120.5514 120.0026 119.4515 120.549 119.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 31 31 32 32 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 5 5 5 11 11 11 6 6 16 16 6 6 6 12 12 12 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 9 9 2 2 10 10 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 14 14 17 17 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 9 17 10 18 11 13 12 14 8 10 8 10 11 15 11 15 13 19 13 19 12 16 12 16 14 20 14 20 17 21 17 21 23 24 25 23 24 25 18 22 18 22 26 27 28 26 27 28 1 17 1 17 2 18 2 18 3 13 3 13 4 14 4 14 3 11 3 11 4 12 4 12 0.0034 179.9661 0.0164 179.9718 -179.9835 -0.0396 -179.9761 -0.0424 -89.9818 90.0022 90.0184 -89.9975 179.9967 -0.0461 -0.0036 179.9537 -179.9897 -0.0308 0.0106 179.9695 179.9973 -0.0608 0.0134 179.9553 -179.9871 -0.0218 -0.0028 179.9624 -0.0031 179.983 -179.9616 0.0245 -179.8425 -60.8881 60.9891 0.1154 119.0698 -119.053 -0.0204 179.9802 -179.964 0.0366 60.9887 -179.8452 -60.881 -119.0686 0.0975 119.0617 179.952 -0.0109 -0.0071 -179.97 179.9548 -0.0008 -0.0106 -179.9662 179.947 0.0028 -0.0393 -179.9835 179.9508 0.0167 -0.0498 -179.9838 0.0981 -179.9583 -179.9394 0.0042 0.1054 -179.9613 -179.9395 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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= 8393 LenP2D= 27911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.22D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00830 0.00905 0.01611 0.01620 0.01925 0.01934 0.02069 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02160 0.02163 0.02164 0.02164 0.02165 0.02168 0.02190 0.02191 0.02192 0.07151 0.07167 0.07211 0.07262 0.14067 0.15875 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16110 0.16223 0.16609 0.17663 0.20862 0.23000 0.23968 0.24024 0.24498 0.24878 0.24981 0.24999 0.24999 0.25000 0.25000 0.25000 0.25775 0.26691 0.32890 0.33351 0.34147 0.34219 0.34258 0.34273 0.34323 0.34626 0.35011 0.35027 0.35114 0.35185 0.38339 0.40606 0.42400 0.42669 0.42802 0.42932 0.45797 0.46471 0.46481 0.46499 0.46503 0.46722 0.50106 0.52482 0.52513 0.52631 0.52731 0.52762 0.52844 0.54353 0.63777 RFO step: Lambda=-1.50282547D-07. 1 2 3 0.00357662 0.00000392 0.00000000 0.00000214 0.00000008 0.00000008 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 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 2.67940 1.86428 2.67939 1.86428 2.64463 1.87733 2.64463 1.87733 2.84054 2.69763 2.68428 2.69763 2.68428 2.68010 2.87230 2.68010 2.87230 2.65483 2.07409 2.65483 2.07409 2.65802 2.06858 2.65802 2.06858 2.67844 2.67844 2.08461 2.08991 2.09028 2.09028 2.08461 2.08991 1.95207 1.95207 1.89545 1.89545 2.11962 2.07904 2.08450 2.11962 2.07904 2.08450 2.08032 2.11313 2.08971 2.08032 2.11313 2.08971 2.10291 2.07928 2.10099 2.10292 2.07928 2.10099 2.11456 2.10580 2.06283 2.11456 2.10579 2.06283 2.19070 1.99131 2.10118 2.19070 1.99131 2.10118 1.93925 1.94542 1.94966 1.88592 1.88460 1.85533 1.94966 1.93925 1.94542 1.88460 1.85533 1.88592 2.09829 2.10200 2.08290 2.09829 2.10200 2.08290 -0.01428 3.12852 -0.01426 3.12853 3.13790 -0.00496 3.13790 -0.00495 -1.52661 1.62335 1.62335 -1.50987 -3.13397 -0.00070 -0.00077 3.13250 3.13493 -0.00849 0.00154 3.14130 -3.13398 -0.00072 -0.00078 3.13248 3.13494 -0.00849 0.00154 3.14130 -0.00077 3.13898 -3.13415 0.00560 3.13235 -1.04626 1.02654 -0.01762 2.08697 -2.12342 -0.00076 3.13898 -3.13413 0.00561 1.02647 3.13227 -1.04633 -2.12350 -0.01770 2.08688 -3.14110 -0.00078 0.00235 -3.14052 -3.14110 -0.00078 0.00235 -3.14051 -3.14131 0.00153 0.00209 -3.13826 -3.14131 0.00153 0.00209 -3.13826 -0.00064 3.13970 -3.14110 -0.00075 -0.00064 3.13970 -3.14110 -0.00076 -0.00004 0.00001 -0.00004 0.00001 0.00009 0.00003 0.00009 0.00003 0.00001 0.00009 -0.00007 0.00009 -0.00007 -0.00008 -0.00001 -0.00008 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00003 -0.00015 0.00003 0.00010 0.00002 0.00010 0.00002 0.00013 0.00029 -0.00014 0.00029 -0.00014 -0.00012 0.00004 -0.00012 0.00004 0.00012 0.00005 0.00012 0.00005 0.00009 0.00002 0.00009 0.00002 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00000 -0.00003 0.00004 0.00017 0.00017 -0.00011 -0.00011 0.00006 -0.00001 -0.00006 0.00006 -0.00001 -0.00006 -0.00012 -0.00003 0.00014 -0.00012 -0.00003 0.00014 0.00022 0.00004 -0.00026 0.00022 0.00004 -0.00026 0.00011 0.00009 -0.00021 0.00011 0.00009 -0.00021 0.00029 -0.00007 -0.00022 0.00029 -0.00007 -0.00022 -0.00003 -0.00018 0.00015 0.00012 0.00011 -0.00016 0.00015 -0.00003 -0.00018 0.00011 -0.00016 0.00012 -0.00022 0.00016 0.00006 -0.00022 0.00016 0.00006 -0.00158 -0.00142 -0.00159 -0.00144 0.00004 -0.00002 0.00004 -0.00002 0.00396 0.00430 0.00430 0.00463 0.00006 -0.00066 -0.00028 -0.00099 0.00001 -0.00034 0.00034 -0.00001 0.00006 -0.00065 -0.00028 -0.00099 0.00001 -0.00034 0.00034 -0.00001 0.00006 -0.00008 0.00077 0.00062 -0.00067 -0.00066 -0.00089 -0.00138 -0.00138 -0.00161 0.00007 -0.00008 0.00077 0.00062 -0.00089 -0.00067 -0.00066 -0.00161 -0.00138 -0.00138 -0.00002 -0.00018 0.00034 0.00018 -0.00002 -0.00018 0.00034 0.00017 0.00003 0.00009 0.00017 0.00023 0.00003 0.00009 0.00017 0.00023 -0.00012 -0.00018 0.00003 -0.00003 -0.00012 -0.00018 0.00003 -0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00009 0.00003 0.00009 0.00003 -0.00009 0.00002 -0.00005 0.00002 -0.00005 -0.00010 -0.00006 -0.00010 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00006 -0.00006 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00006 0.00006 0.00006 0.00006 -0.00006 -0.00001 0.00008 -0.00006 -0.00001 0.00008 -0.00004 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00003 0.00008 -0.00005 -0.00003 0.00008 -0.00005 -0.00014 0.00018 -0.00004 -0.00014 0.00018 -0.00004 0.00001 -0.00002 0.00004 -0.00002 -0.00004 0.00003 0.00004 0.00001 -0.00002 -0.00004 0.00003 -0.00002 -0.00004 -0.00003 0.00007 -0.00004 -0.00003 0.00007 -0.00043 -0.00040 -0.00043 -0.00041 0.00002 0.00002 0.00002 0.00002 0.00054 0.00055 0.00055 0.00056 -0.00004 -0.00021 -0.00005 -0.00022 0.00007 0.00001 0.00008 0.00002 -0.00003 -0.00021 -0.00004 -0.00022 0.00007 0.00001 0.00008 0.00002 -0.00003 -0.00001 0.00014 0.00016 0.00030 0.00026 0.00031 0.00012 0.00008 0.00014 -0.00003 -0.00001 0.00014 0.00016 0.00031 0.00030 0.00026 0.00014 0.00012 0.00008 -0.00001 -0.00003 0.00005 0.00003 -0.00001 -0.00004 0.00005 0.00003 0.00007 0.00007 0.00005 0.00006 0.00007 0.00007 0.00005 0.00006 -0.00006 -0.00006 -0.00003 -0.00004 -0.00006 -0.00006 -0.00003 -0.00004 -0.00018 0.00003 -0.00017 0.00003 0.00018 0.00004 0.00018 0.00004 0.00004 0.00031 -0.00019 0.00031 -0.00019 -0.00021 -0.00002 -0.00021 -0.00002 0.00011 0.00005 0.00011 0.00005 0.00011 0.00003 0.00011 0.00003 -0.00006 -0.00006 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00023 0.00023 -0.00005 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00016 0.00001 0.00014 -0.00016 0.00001 0.00014 0.00018 0.00004 -0.00022 0.00018 0.00004 -0.00023 0.00009 0.00017 -0.00026 0.00009 0.00017 -0.00026 0.00015 0.00011 -0.00025 0.00015 0.00011 -0.00025 -0.00003 -0.00021 0.00019 0.00010 0.00008 -0.00013 0.00019 -0.00003 -0.00021 0.00008 -0.00012 0.00010 -0.00026 0.00013 0.00013 -0.00026 0.00013 0.00013 -0.00201 -0.00183 -0.00202 -0.00184 0.00007 0.00000 0.00007 0.00000 0.00450 0.00485 0.00484 0.00519 0.00002 -0.00086 -0.00032 -0.00121 0.00008 -0.00034 0.00042 0.00000 0.00002 -0.00086 -0.00032 -0.00121 0.00008 -0.00034 0.00042 0.00000 0.00004 -0.00010 0.00091 0.00078 -0.00037 -0.00040 -0.00058 -0.00126 -0.00130 -0.00147 0.00004 -0.00010 0.00091 0.00078 -0.00058 -0.00037 -0.00041 -0.00147 -0.00126 -0.00130 -0.00003 -0.00022 0.00039 0.00020 -0.00003 -0.00022 0.00039 0.00020 0.00010 0.00016 0.00023 0.00029 0.00010 0.00016 0.00023 0.00029 -0.00018 -0.00024 -0.00001 -0.00007 -0.00018 -0.00024 -0.00001 -0.00007 2.67922 1.86431 2.67922 1.86431 2.64481 1.87737 2.64481 1.87737 2.84059 2.69794 2.68409 2.69794 2.68409 2.67989 2.87229 2.67989 2.87229 2.65494 2.07414 2.65494 2.07414 2.65814 2.06861 2.65814 2.06861 2.67838 2.67838 2.08460 2.08995 2.09027 2.09027 2.08460 2.08996 1.95231 1.95231 1.89540 1.89540 2.11962 2.07901 2.08452 2.11962 2.07901 2.08452 2.08015 2.11314 2.08985 2.08015 2.11314 2.08985 2.10310 2.07932 2.10076 2.10310 2.07932 2.10076 2.11465 2.10597 2.06257 2.11465 2.10597 2.06257 2.19084 1.99142 2.10093 2.19084 1.99142 2.10093 1.93923 1.94521 1.94985 1.88602 1.88468 1.85521 1.94985 1.93923 1.94521 1.88468 1.85520 1.88601 2.09803 2.10213 2.08303 2.09803 2.10213 2.08303 -0.01629 3.12669 -0.01628 3.12669 3.13797 -0.00495 3.13796 -0.00495 -1.52211 1.62820 1.62820 -1.50468 -3.13395 -0.00157 -0.00109 3.13129 3.13501 -0.00883 0.00196 3.14130 -3.13395 -0.00158 -0.00110 3.13127 3.13502 -0.00882 0.00196 3.14130 -0.00073 3.13888 -3.13323 0.00638 3.13198 -1.04666 1.02597 -0.01888 2.08567 -2.12489 -0.00072 3.13889 -3.13322 0.00639 1.02589 3.13191 -1.04674 -2.12497 -0.01896 2.08558 -3.14113 -0.00100 0.00274 -3.14031 -3.14113 -0.00100 0.00274 -3.14031 -3.14121 0.00169 0.00231 -3.13797 -3.14121 0.00169 0.00231 -3.13797 -0.00082 3.13946 -3.14110 -0.00083 -0.00082 3.13946 -3.14111 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000024 0.009804 0.003577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.040006e-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 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 13 29 14 30 17 31 18 32 6 7 9 8 10 11 15 12 16 13 19 14 20 17 21 18 22 17 18 23 24 25 26 27 28 1.4179 0.9865 1.4179 0.9865 1.3995 0.9934 1.3995 0.9934 1.5032 1.4275 1.4205 1.4275 1.4205 1.4183 1.52 1.4183 1.52 1.4049 1.0976 1.4049 1.0976 1.4066 1.0946 1.4066 1.0946 1.4174 1.4174 1.1031 1.1059 1.1061 1.1061 1.1031 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 17 18 6 6 7 5 5 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 17 8 8 18 1 1 9 2 2 10 7 7 7 23 23 24 8 8 8 26 26 27 3 3 11 4 4 12 1 2 3 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 29 30 31 32 7 9 9 8 10 10 11 15 15 12 16 16 13 19 19 14 20 20 17 21 21 18 22 22 9 17 17 10 18 18 23 24 25 24 25 25 26 27 28 27 28 28 11 13 13 12 14 14 111.8455 111.8456 108.6012 108.6012 121.445 119.12 119.4332 121.4451 119.12 119.4332 119.1933 121.0735 119.7315 119.1933 121.0736 119.7314 120.4881 119.134 120.3778 120.4882 119.134 120.3777 121.1554 120.6532 118.1913 121.1554 120.6532 118.1913 125.5176 114.0937 120.3887 125.5176 114.0936 120.3887 111.1111 111.4642 111.7074 108.0553 107.9797 106.3028 111.7076 111.1111 111.4642 107.9799 106.3026 108.0551 120.2233 120.4355 119.3412 120.2233 120.4355 119.3412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 30 30 31 31 32 32 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 5 5 5 11 11 11 6 6 16 16 6 6 6 12 12 12 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 9 9 2 2 10 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 13 13 14 14 17 17 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 9 17 10 18 11 13 12 14 8 10 8 10 11 15 11 15 13 19 13 19 12 16 12 16 14 20 14 20 17 21 17 21 23 24 25 23 24 25 18 22 18 22 26 27 28 26 27 28 1 17 1 17 2 18 2 18 3 13 3 13 4 14 4 14 3 11 3 11 4 12 4 -0.8182 179.2507 -0.8171 179.2517 179.7884 -0.2839 179.7884 -0.2839 -87.4682 93.0111 93.0114 -86.5093 -179.5631 -0.0402 -0.0441 179.4787 179.6184 -0.4866 0.0882 179.9831 -179.5636 -0.0411 -0.0444 179.4781 179.6188 -0.4863 0.0883 179.9832 -0.0439 179.8503 -179.5733 0.3209 179.4702 -59.946 58.8166 -1.0095 119.5743 -121.663 -0.0436 179.8505 -179.5726 0.3215 58.8122 179.4661 -59.9503 -121.6678 -1.0139 119.5696 -179.9717 -0.0447 0.1347 -179.9383 -179.9718 -0.0445 0.1346 -179.9381 -179.9837 0.0878 0.1196 -179.8089 -179.9837 0.0877 0.1196 -179.8089 -0.0366 179.8918 -179.9716 -0.0432 -0.0366 179.8918 -179.9718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,5,6,17,18,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(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/rA:32OOOOC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s1s9;s2s10;s7;s8;s3s11s13;s4s12s14;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.705157 0.000000 2.779254 8.670521 0.000000 8.670420 2.779229 9.752460 0.000000 3.655376 4.831428 4.151780 5.601116 0.000000 4.831304 3.655423 5.601115 4.151780 1.449459 0.000000 4.151869 5.593186 3.655127 6.432717 1.394901 2.476433 0.000000 5.593130 4.151954 6.432716 3.655135 2.476413 1.394970 3.346488 0.000000 2.381423 5.560274 3.663875 6.393541 1.394742 2.450083 2.415919 3.317650 0.000000 5.560198 2.381497 6.393546 3.663899 2.450131 1.394729 3.317617 2.415989 3.288810 0.000000 3.663639 6.841044 2.380909 7.803403 2.415973 3.750579 1.394879 4.597806 2.789659 4.563310 0.000000 6.840853 3.663741 7.803315 2.381012 3.750488 2.415944 4.597762 1.394787 4.563222 2.789697 5.913549 0.000000 1.362265 6.814293 2.394196 7.771228 2.415928 3.733303 2.789644 4.576893 1.394976 4.542522 2.415781 5.886785 0.000000 6.814181 1.362368 7.771224 2.394176 3.733310 2.415877 4.576865 2.789627 4.542490 1.394983 5.886874 2.415785 5.860299 0.000000 5.646762 5.472635 4.864482 6.170928 2.522203 2.924299 1.495192 3.553585 3.797603 3.534538 2.484187 4.543888 4.284497 4.528987 0.000000 5.472645 5.646783 6.171017 4.864396 2.924303 2.522268 3.553693 1.495129 3.534621 3.797637 4.543995 2.484000 4.529071 4.284415 3.874530 0.000000 2.394094 7.373903 1.362161 8.390344 2.789662 4.238960 2.415905 5.100354 2.415965 5.063321 1.394737 6.459605 1.394729 6.430565 3.772460 4.958744 0.000000 7.373819 2.394168 8.390344 1.362162 4.238960 2.789661 5.100341 2.415891 5.063325 2.416021 6.459681 1.394778 6.430579 1.394738 4.958633 3.772352 7.028221 0.000000 2.616282 5.384151 4.543911 6.111207 2.158503 2.664755 3.403920 3.361883 1.088322 3.341089 3.877973 4.423117 2.153426 4.407553 4.678120 3.681557 3.400585 4.860761 0.000000 5.384047 2.616389 6.111181 4.543876 2.664735 2.158359 3.361758 3.403858 3.341017 1.088205 4.423156 3.877895 4.407546 2.153411 3.681418 4.678038 4.860706 3.400567 3.483074 0.000000 4.538742 7.571267 2.608170 8.547516 3.405836 4.635386 2.162166 5.420548 3.877041 5.386555 1.087434 6.693793 3.396782 6.666375 2.689394 5.301442 2.148085 7.234316 4.965339 5.207419 0.000000 7.571083 4.538753 8.547413 2.608211 4.635265 3.405787 5.420481 2.162063 5.386469 3.877023 6.693757 1.087378 6.666277 3.396707 5.301285 2.689198 7.234229 2.148022 5.207385 4.965204 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0.87883 0.87771 0.09692 0.27404 0.28506 1.17427 0.81395 0.74147 0.55094 0.90723 0.87882 0.87776 0.09699 0.27407 0.28502 1.17429 0.81398 0.74715 0.54029 0.92971 0.86127 0.86434 0.16096 0.24228 0.24267 1.17429 0.81398 0.74716 0.54026 0.92974 0.86125 0.86438 0.16097 0.24234 0.24266 1.17425 0.81395 0.76527 0.26913 0.91845 0.83748 0.84788 0.03771 0.08989 0.08460 1.17426 0.81395 0.76527 0.26923 0.91842 0.83748 0.84785 0.03772 0.08996 0.08450 1.17414 0.81422 0.72271 0.73477 0.93306 0.91031 0.91263 0.24063 0.20116 0.20659 1.17414 0.81422 0.72270 0.73483 0.93305 0.91030 0.91260 0.24064 0.20119 0.20657 1.17431 0.81394 0.77197 0.28091 0.77934 0.90722 0.90428 -0.00089 0.10470 0.10694 1.17431 0.81394 0.77197 0.28093 0.77933 0.90718 0.90430 -0.00088 0.10466 0.10696 0.51810 0.23984 0.51815 0.23972 0.51554 0.21897 0.51557 0.21891 0.51631 0.25111 0.51326 0.24681 0.51365 0.24912 0.51358 0.24926 0.51633 0.25106 0.51324 0.24683 0.48712 0.14113 0.48706 0.14118 0.48645 0.13693 0.48645 0.13691 0.0001 -2.6065 0.0001 2.6065 -121.5727 -95.7469 -97.1235 -0.0022 10.0962 -0.0001 -16.7583 9.0675 7.6909 -0.0022 10.0962 -0.0001 -0.0082 -25.9038 -0.0043 0.0060 -40.5289 0.0028 -0.0016 -16.6683 0.0004 -26.1762 -5185.6668 -814.7869 -794.3614 -0.0254 207.9231 -0.0069 -0.0212 29.2232 0.0135 -950.6037 -977.3823 -215.5465 -0.0077 23.7884 -0.0015 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 0 232.1473999999999 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,5,6,17,18,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(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/rA:32OOOOC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s1s9;s2s10;s7;s8;s3s11s13;s4s12s14;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.015859 0.000000 2.706542 8.967527 0.000000 8.967537 2.706541 9.985140 0.000000 3.788626 5.030531 4.242032 5.744844 0.000000 5.030532 3.788626 5.744843 4.242033 1.503151 0.000000 4.248139 5.850294 3.736756 6.608483 1.427524 2.556582 0.000000 5.850300 4.248138 6.608489 3.736756 2.556583 1.427524 3.433790 0.000000 2.509677 5.745125 3.727940 6.548472 1.420460 2.520969 2.459356 3.438066 0.000000 5.745123 2.509677 6.548465 3.727941 2.520969 1.420460 3.438063 2.459355 3.349516 0.000000 3.682971 7.113842 2.432836 7.995795 2.454439 3.844849 1.418250 4.709282 2.817313 4.689941 0.000000 7.113852 3.682970 7.995800 2.432836 3.844849 2.454439 4.709278 1.418250 4.689947 2.817312 6.047961 0.000000 1.417875 7.021363 2.444814 7.937968 2.452818 3.817866 2.834923 4.707105 1.404874 4.621330 2.437449 6.025860 0.000000 7.021365 1.417874 7.937963 2.444814 3.817866 2.452819 4.707101 2.834923 4.621332 1.404874 6.025854 2.437449 5.952973 0.000000 5.766653 5.742714 4.973499 6.344166 2.566690 2.996257 1.519957 3.611760 3.861952 3.669545 2.541626 4.634133 4.354710 4.675286 0.000000 5.742719 5.766652 6.344182 4.973498 2.996260 2.566690 3.611770 1.519957 3.669546 3.861952 4.634149 2.541625 4.675291 4.354709 3.889349 0.000000 2.379099 7.632626 1.399477 8.586024 2.842556 4.345396 2.460486 5.238551 2.448917 5.182053 1.406566 6.613586 1.417371 6.561546 3.844067 5.094485 0.000000 7.632633 2.379098 8.586024 1.399477 4.345397 2.842556 5.238546 2.460486 5.182058 2.448917 6.613582 1.406566 6.561550 1.417372 5.094472 3.844066 7.186807 0.000000 2.791330 5.513395 4.618300 6.238058 2.177247 2.709608 3.450316 3.470812 1.097563 3.359575 3.914866 4.534649 2.176655 4.447909 4.741105 3.822357 3.445673 4.951731 0.000000 5.513390 2.791328 6.238047 4.618299 2.709608 2.177248 3.470810 3.450316 3.359573 1.097563 4.534641 3.914866 4.447904 2.176655 3.822364 4.741106 4.951723 3.445672 3.456210 0.000000 4.530978 7.872712 2.639498 8.759349 3.453955 4.740895 2.189228 5.537495 3.911708 5.533901 1.094647 6.838953 3.420025 6.828439 2.756222 5.387682 2.152077 7.406094 5.009269 5.345551 0.000000 7.872724 4.530976 8.759357 2.639498 4.740895 3.453955 5.537492 2.189228 5.533908 3.911707 6.838954 1.094647 6.828447 3.420025 5.387663 2.756220 7.406100 2.152077 5.345560 5.009268 7.589936 0.000000 6.213890 6.722615 4.923689 7.362726 3.480590 4.086255 2.176003 4.662497 4.635314 4.725030 2.628526 5.679593 4.851930 5.725802 1.103129 4.761790 4.033839 6.152708 5.606834 4.765910 2.378584 6.371553 0.000000 6.269219 4.978810 5.653276 5.871478 2.894312 2.971891 2.182557 3.754567 4.227863 3.199575 3.276222 4.539572 4.870770 4.094614 1.105933 4.412366 4.495347 4.694066 4.992111 3.236209 3.522639 5.387191 1.787795 0.000000 6.283081 5.767339 5.673183 5.882404 2.890807 2.959407 2.185745 3.112751 4.231825 3.811168 3.291099 4.042885 4.882365 4.595695 1.106130 3.212125 4.511348 4.701091 4.992702 4.252322 3.541627 4.635435 1.787099 1.770143 0.000000 5.767253 6.283091 5.882336 5.673219 2.959349 2.890783 3.112708 2.185747 3.811090 4.231814 4.042835 3.291127 4.595613 4.882375 3.212111 1.106129 4.701022 4.511373 4.252244 4.992682 4.635399 3.541669 3.929042 3.929113 2.457025 0.000000 6.722651 6.213887 7.362745 4.923686 4.086258 3.480589 4.662485 2.176002 4.725052 4.635313 5.679592 2.628523 5.725826 4.851929 4.761744 1.103129 6.152722 4.033836 4.765940 5.606834 6.371547 2.378581 5.585148 5.247724 3.928999 1.787100 0.000000 4.978874 6.269210 5.871581 5.653241 2.971959 2.894342 3.754659 2.182558 3.199632 4.227879 4.539678 3.276194 4.094690 4.870765 4.412438 1.105934 4.694166 4.495324 3.236231 4.992139 5.387303 3.522594 5.247847 5.013875 3.929178 1.770141 1.787794 0.000000 0.986534 7.811770 3.691167 8.707368 4.017479 5.043266 4.758860 5.795890 2.611131 5.682825 4.431334 6.956422 2.006143 6.857336 6.267879 5.760497 3.235516 7.430889 2.479374 5.502492 5.362977 7.690860 6.841224 6.696545 6.704592 5.969755 6.682073 4.924624 0.000000 7.811763 0.986534 8.707356 3.691166 5.043266 4.017480 5.795890 4.758861 5.682823 2.611132 6.956415 4.431334 6.857330 2.006143 5.760505 6.267879 7.430881 3.235517 5.502490 2.479374 7.690851 5.362977 6.682042 4.924592 5.969851 6.704598 6.841223 6.696545 7.640739 0.000000 2.158054 9.296427 0.993439 10.330361 4.655886 6.129675 4.417777 6.984786 3.849387 6.908876 3.244985 8.358329 2.450473 8.286839 5.767265 6.713060 1.957653 8.940190 4.562785 6.583469 3.601495 9.114878 5.823006 6.410262 6.428618 6.379932 7.716704 6.101922 3.119379 9.024994 0.000000 9.296435 2.158053 10.330357 0.993439 6.129674 4.655887 6.984779 4.417777 6.908881 3.849387 8.358322 3.244984 8.286842 2.450473 6.713045 5.767263 8.940187 1.957653 6.583479 4.562784 9.114866 3.601495 7.716677 6.101828 6.380006 6.428649 5.823003 6.410232 9.025006 3.119377 10.668573 0.000000 0.8805378 0.2063727 0.2023829 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= 203 203 203 203 203 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 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= 8339 LenP2D= 27500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.91D-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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -841.345665470760 -841.427573559624 -0.081908088864 -841.635196178241 -0.207622618617 -841.657207304170 -0.022011125929 -841.699589533558 -0.042382229389 -841.702861392733 -0.003271859175 -841.703032363650 -0.000170970916 -841.703075074852 -0.000042711202 -841.703078052664 -0.000002977813 -841.702894005589 0.000184047075 -841.702894322397 -0.000000316808 -841.702894288477 0.000000033920 -841.702894360413 -0.000000071935 -841.702894364622 -0.000000004209 -841.702894365057 -0.000000000436 -841.702894365141 -0.000000000084 -841.702894365163 -0.000000000022 -841.702894365 17 8.391547588767e+02 -4.541759395204e+03 1.573651984838e+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= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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. 2.47898560e-05 -1.02548470e+00 4.17968378e-05 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 8 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 0.037378789 -0.014055468 0.010751557 -0.037269464 -0.014063724 -0.010776387 0.025567015 0.007080287 -0.009267104 -0.025550322 0.007119611 0.009306268 0.006341165 -0.005419101 0.005798433 -0.006351349 -0.005342524 -0.005777383 0.005373782 0.012048771 -0.012139169 -0.005318080 0.011969121 0.012108964 0.002884661 0.001229125 -0.001707658 -0.002916156 0.001274251 0.001778554 0.005341882 -0.000348870 -0.000274584 -0.005439086 -0.000372644 0.000220072 -0.031951534 0.007694824 -0.005030807 0.031905737 0.007653526 0.004978208 -0.000687354 0.004847043 -0.005947049 0.000817346 0.004910845 0.005880061 -0.006601800 0.003910447 -0.003391144 0.006621584 0.003878523 0.003389163 -0.004364767 -0.003640308 0.004050564 0.004391948 -0.003689754 -0.004104526 0.003738425 0.001728938 -0.002106320 -0.003753987 0.001751695 0.002136176 0.004292800 0.002144993 -0.002375457 -0.008222752 -0.000408633 -0.002504933 -0.008160399 0.003525964 0.001603410 0.008100749 0.003453517 -0.001534872 -0.004308556 0.002159261 0.002398583 0.008203231 -0.000393101 0.002494618 -0.002617087 -0.009519376 0.009873394 0.002547880 -0.009454526 -0.009805980 0.011943732 -0.010827317 0.009927237 -0.011938033 -0.010845397 -0.009951891 0.037378789 0.010207176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -841.726231973942 -841.726351248256 -0.000119274315 -841.726350784189 0.000000464068 -841.726187474774 0.000163309414 -841.726186767050 0.000000707725 -841.726187908433 -0.000001141384 -841.726187981521 -0.000000073087 -841.726187992302 -0.000000010782 -841.726187992716 -0.000000000413 -841.726187992757 -0.000000000041 -841.726187992767 -0.000000000010 -841.726187993 11 8.377001607886e+02 -4.487166780475e+03 1.547344976792e+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= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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. (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 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 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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 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 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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 1.13225 0.85954 0.93968 0.90118 1.15581 1.14679 1.16255 0.42218 0.37928 0.39004 1.13225 0.85954 0.93968 0.90118 1.15581 1.14687 1.16246 0.42218 0.37936 0.38996 1.13230 0.85945 0.94788 0.89982 1.01379 1.21354 1.22921 0.27838 0.42107 0.43999 1.13230 0.85945 0.94788 0.89982 1.01379 1.21358 1.22917 0.27838 0.42112 0.43994 1.17431 0.81385 0.74397 0.49042 0.89693 0.85822 0.85295 -0.15879 0.04333 0.04969 1.17431 0.81385 0.74397 0.49042 0.89693 0.85819 0.85298 -0.15879 0.04341 0.04961 1.17440 0.81389 0.75095 0.43675 0.90411 0.83750 0.83262 -0.13821 0.02480 0.03028 1.17440 0.81389 0.75095 0.43675 0.90411 0.83747 0.83266 -0.13821 0.02490 0.03019 1.17431 0.81401 0.74193 0.55062 0.89699 0.87393 0.86794 0.08053 0.25754 0.26864 1.17431 0.81401 0.74193 0.55062 0.89699 0.87390 0.86797 0.08053 0.25755 0.26863 1.17433 0.81403 0.74683 0.54933 0.91809 0.85976 0.85713 0.14518 0.23816 0.24072 1.17433 0.81403 0.74683 0.54933 0.91809 0.85973 0.85716 0.14518 0.23817 0.24070 1.17436 0.81398 0.76279 0.32206 0.89879 0.82027 0.83643 0.01267 0.09697 0.10922 1.17436 0.81398 0.76279 0.32205 0.89879 0.82029 0.83641 0.01267 0.09704 0.10915 1.17419 0.81425 0.72120 0.74777 0.92528 0.90088 0.90578 0.24125 0.20194 0.20764 1.17419 0.81425 0.72120 0.74777 0.92528 0.90089 0.90577 0.24125 0.20195 0.20763 1.17439 0.81398 0.76956 0.32970 0.76510 0.89757 0.88889 -0.00223 0.10063 0.11103 1.17439 0.81398 0.76956 0.32970 0.76510 0.89754 0.88892 -0.00223 0.10068 0.11098 0.51251 0.24217 0.51251 0.24217 0.51205 0.22949 0.51205 0.22949 0.51256 0.25818 0.50821 0.25248 0.50876 0.25469 0.50876 0.25469 0.51256 0.25818 0.50821 0.25248 0.47943 0.14878 0.47943 0.14878 0.47332 0.14431 0.47332 0.14431 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 O 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 -0.489309 -0.489309 -0.435426 -0.435426 0.235113 0.235111 0.332902 0.332904 -0.526429 -0.526427 -0.543560 -0.543559 0.152456 0.152457 -0.840182 -0.840184 0.151392 0.151391 0.245319 0.245319 0.258458 0.258458 0.229260 0.239303 0.236549 0.236549 0.229260 0.239302 0.371790 0.371790 0.382365 0.382365 0.00000 -5.67564950e-07 -1.11375699e+00 -1.28517263e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -2.8309 -0.0003 2.8309 -122.6881 -94.0079 -96.9334 -0.0014 12.0968 0.0004 -18.1450 10.5352 7.6097 -0.0014 12.0968 0.0004 0.0025 -30.5185 -0.0061 0.0095 -50.5450 -0.0062 -0.0085 -18.7470 0.0011 -35.7557 -5573.5038 -858.7092 -775.0490 -0.0269 250.1467 -0.0134 -0.0291 41.9052 0.0174 -972.8289 -999.0337 -209.8511 0.0039 46.6304 0.0078 0 -841.726188 4.256E-9 5.135E-5 -13.4903375,7.8326749,5.6576626,-0.0010583,8.9936455,0.0002938 C01 [X(C14H14O4)] -0.0000006 -1.113757 -0.0001285 @ -0.000030082 0.000023783 -0.000040845 0.000029701 0.000023342 0.000040559 0.000085083 0.000041830 -0.000038386 -0.000084879 0.000041879 0.000038448 0.000020203 -0.000107240 0.000115489 -0.000020184 -0.000107055 -0.000115543 0.000111243 0.000100058 -0.000079092 -0.000111399 0.000099954 0.000079090 -0.000062078 0.000070031 -0.000092522 0.000062143 0.000069967 0.000092627 -0.000104096 0.000018285 -0.000006364 0.000104184 0.000018318 0.000006394 0.000069877 -0.000043937 0.000051868 -0.000069471 -0.000043380 -0.000051477 0.000020555 0.000002242 -0.000009200 -0.000020323 0.000002407 0.000009007 -0.000110523 -0.000042730 0.000055816 0.000110232 -0.000042976 -0.000056013 0.000005810 -0.000009421 0.000011066 -0.000005841 -0.000009464 -0.000011118 0.000026799 -0.000005911 0.000006058 -0.000026783 -0.000005907 -0.000006037 0.000004270 -0.000008164 0.000009819 -0.000012134 -0.000004541 0.000009100 -0.000012635 -0.000004748 0.000000622 0.000012540 -0.000004842 -0.000000577 -0.000004311 -0.000008157 -0.000009765 0.000012059 -0.000004560 -0.000009040 0.000004312 -0.000006652 0.000024809 -0.000004288 -0.000006581 -0.000024776 0.000002913 -0.000022905 0.000025110 -0.000002899 -0.000022924 -0.000025128 232.1473999999999 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,5,6,17,18,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(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/rA:32OOOOC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s1s9;s2s10;s7;s8;s3s11s13;s4s12s14;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000077149 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,5,6,17,18,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(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/rA:32OOOOC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s1s9;s2s10;s7;s8;s3s11s13;s4s12s14;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16515.inp" -scrdir="/scratch/" chk=000077149-Freq.chk nprocshared=4 mem=7GB #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 000077149 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 16 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 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 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| 0.000127 0.000051 0.029006 0.014638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.129346e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1260.3954570699 208 488 208 65 65 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 0 232.1473999999999 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,5,6,17,18,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(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/rA:32OOOOC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s1s9;s2s10;s7;s8;s3s11s13;s4s12s14;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.015859 0.000000 2.706543 8.967526 0.000000 8.967537 2.706542 9.985139 0.000000 3.788626 5.030531 4.242031 5.744844 0.000000 5.030533 3.788625 5.744843 4.242032 1.503151 0.000000 4.248140 5.850293 3.736756 6.608483 1.427524 2.556582 0.000000 5.850300 4.248138 6.608489 3.736756 2.556583 1.427524 3.433790 0.000000 2.509677 5.745125 3.727940 6.548472 1.420460 2.520970 2.459356 3.438067 0.000000 5.745124 2.509676 6.548465 3.727940 2.520969 1.420460 3.438063 2.459355 3.349516 0.000000 3.682971 7.113841 2.432836 7.995795 2.454439 3.844848 1.418250 4.709281 2.817312 4.689941 0.000000 7.113852 3.682970 7.995800 2.432836 3.844850 2.454439 4.709278 1.418250 4.689948 2.817312 6.047961 0.000000 1.417875 7.021363 2.444814 7.937969 2.452819 3.817866 2.834923 4.707105 1.404874 4.621330 2.437450 6.025860 0.000000 7.021365 1.417873 7.937963 2.444814 3.817866 2.452819 4.707101 2.834923 4.621333 1.404874 6.025854 2.437450 5.952974 0.000000 5.766654 5.742713 4.973499 6.344166 2.566689 2.996257 1.519957 3.611759 3.861952 3.669545 2.541626 4.634133 4.354710 4.675286 0.000000 5.742719 5.766652 6.344181 4.973498 2.996260 2.566690 3.611770 1.519957 3.669545 3.861952 4.634148 2.541625 4.675291 4.354710 3.889349 0.000000 2.379100 7.632626 1.399476 8.586024 2.842556 4.345396 2.460486 5.238551 2.448917 5.182053 1.406566 6.613586 1.417372 6.561546 3.844067 5.094485 0.000000 7.632633 2.379097 8.586023 1.399478 4.345396 2.842556 5.238545 2.460486 5.182058 2.448916 6.613581 1.406566 6.561549 1.417371 5.094472 3.844066 7.186807 0.000000 2.791330 5.513395 4.618300 6.238058 2.177247 2.709608 3.450316 3.470812 1.097564 3.359575 3.914866 4.534649 2.176656 4.447909 4.741105 3.822357 3.445673 4.951731 0.000000 5.513391 2.791327 6.238047 4.618299 2.709609 2.177248 3.470810 3.450316 3.359574 1.097564 4.534642 3.914866 4.447904 2.176655 3.822365 4.741106 4.951724 3.445671 3.456211 0.000000 4.530978 7.872711 2.639497 8.759349 3.453956 4.740895 2.189229 5.537496 3.911708 5.533902 1.094648 6.838954 3.420026 6.828440 2.756223 5.387683 2.152077 7.406094 5.009270 5.345552 0.000000 7.872724 4.530976 8.759356 2.639498 4.740895 3.453955 5.537491 2.189228 5.533908 3.911707 6.838953 1.094646 6.828447 3.420025 5.387662 2.756220 7.406100 2.152077 5.345559 5.009268 7.589937 0.000000 6.213890 6.722614 4.923688 7.362726 3.480589 4.086255 2.176002 4.662497 4.635314 4.725030 2.628525 5.679593 4.851930 5.725803 1.103129 4.761790 4.033838 6.152707 5.606834 4.765910 2.378584 6.371553 0.000000 6.269219 4.978809 5.653275 5.871478 2.894312 2.971891 2.182557 3.754567 4.227863 3.199574 3.276222 4.539572 4.870770 4.094614 1.105933 4.412366 4.495347 4.694066 4.992111 3.236209 3.522639 5.387191 1.787795 0.000000 6.283081 5.767338 5.673183 5.882404 2.890808 2.959406 2.185745 3.112750 4.231825 3.811168 3.291099 4.042885 4.882366 4.595696 1.106130 3.212125 4.511348 4.701091 4.992702 4.252322 3.541628 4.635434 1.787098 1.770143 0.000000 5.767253 6.283091 5.882336 5.673220 2.959349 2.890784 3.112708 2.185748 3.811090 4.231814 4.042835 3.291128 4.595613 4.882375 3.212111 1.106130 4.701022 4.511373 4.252244 4.992683 4.635399 3.541669 3.929042 3.929113 2.457026 0.000000 6.722651 6.213887 7.362745 4.923686 4.086258 3.480589 4.662485 2.176002 4.725052 4.635312 5.679592 2.628523 5.725826 4.851929 4.761744 1.103129 6.152722 4.033836 4.765939 5.606835 6.371548 2.378581 5.585148 5.247724 3.928999 1.787100 0.000000 4.978873 6.269210 5.871580 5.653240 2.971959 2.894342 3.754658 2.182557 3.199632 4.227878 4.539678 3.276194 4.094690 4.870765 4.412437 1.105933 4.694165 4.495323 3.236230 4.992139 5.387303 3.522594 5.247846 5.013875 3.929178 1.770141 1.787794 0.000000 0.986534 7.811770 3.691167 8.707369 4.017479 5.043267 4.758860 5.795891 2.611131 5.682825 4.431334 6.956422 2.006142 6.857336 6.267879 5.760497 3.235517 7.430889 2.479375 5.502492 5.362978 7.690860 6.841224 6.696545 6.704592 5.969755 6.682073 4.924625 0.000000 7.811762 0.986534 8.707355 3.691167 5.043266 4.017480 5.795889 4.758860 5.682823 2.611132 6.956414 4.431334 6.857330 2.006142 5.760505 6.267879 7.430881 3.235516 5.502490 2.479373 7.690851 5.362977 6.682041 4.924591 5.969851 6.704598 6.841223 6.696544 7.640739 0.000000 2.158054 9.296427 0.993439 10.330361 4.655886 6.129675 4.417777 6.984786 3.849387 6.908876 3.244985 8.358330 2.450473 8.286839 5.767264 6.713059 1.957653 8.940189 4.562786 6.583469 3.601495 9.114877 5.823005 6.410262 6.428618 6.379932 7.716704 6.101922 3.119378 9.024993 0.000000 9.296435 2.158053 10.330357 0.993439 6.129675 4.655886 6.984778 4.417777 6.908882 3.849387 8.358322 3.244985 8.286843 2.450472 6.713045 5.767264 8.940187 1.957654 6.583479 4.562783 9.114867 3.601496 7.716676 6.101828 6.380006 6.428650 5.823003 6.410231 9.025006 3.119377 10.668573 0.000000 C14H14O4 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 0 232.1473999999999 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,5,6,17,18,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(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/rA:32OOOOC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s1s9;s2s10;s7;s8;s3s11s13;s4s12s14;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8805378 0.2063727 0.2023829 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= 8339 LenP2D= 27500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.91D-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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -841.403630433747 -841.474433448433 -0.070803014686 -841.672262452153 -0.197829003720 -841.697740013622 -0.025477561469 -841.722266544892 -0.024526531270 -841.726077339367 -0.003810794476 -841.726296030980 -0.000218691613 -841.726317048749 -0.000021017769 -841.726320806819 -0.000003758070 -841.726177175097 0.000143631722 -841.726177491579 -0.000000316482 -841.726177453597 0.000000037982 -841.726177534370 -0.000000080772 -841.726177540859 -0.000000006489 -841.726177541515 -0.000000000657 -841.726177541668 -0.000000000153 -841.726177541668 0.000000000000 -841.726177542 17 8.377002176327e+02 -4.487166806813e+03 1.547344954569e+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= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811782. 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= 9.39D-15 1.01D-09 XBig12= 4.90D+02 1.13D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 1.01D+02 1.41D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 4.88D-01 6.88D-02. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 7.26D-04 2.70D-03. 70 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 8.93D-08 3.25D-05. 9 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 5.32D-12 2.24D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 2.86D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.897 0.000 137.110 2.006 0.000 130.546 439.208 0.000 260.167 1.873 0.000 244.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2198.900S Fri Jun 9 22:30:49 2017 -18.80740 -18.80740 -18.78541 -18.78541 -9.96847 -9.96846 -9.96383 -9.96383 -9.91421 -9.91420 -9.91208 -9.91208 -9.91159 -9.91145 -9.90070 -9.90070 -9.88756 -9.88755 -0.98666 -0.98665 -0.95842 -0.95842 -0.79168 -0.77140 -0.70507 -0.69704 -0.69442 -0.66008 -0.62624 -0.61927 -0.57943 -0.56470 -0.55627 -0.52899 -0.50602 -0.49539 -0.47668 -0.46682 -0.43358 -0.42742 -0.40971 -0.39641 -0.39375 -0.38079 -0.38038 -0.37137 -0.36611 -0.35745 -0.35471 -0.33785 -0.33614 -0.32950 -0.32579 -0.32480 -0.31054 -0.31051 -0.30303 -0.29792 -0.29341 -0.27275 -0.27245 -0.21224 -0.21185 -0.18390 -0.18176 -0.03799 -0.03049 -0.02248 -0.02056 0.00946 0.01066 0.06642 0.06689 0.08721 0.09583 0.10204 0.10692 0.10799 0.11440 0.12868 0.13217 0.14325 0.14763 0.16356 0.16876 0.17715 0.17829 0.18479 0.18603 0.18812 0.19224 0.20184 0.21006 0.22272 0.22886 0.23243 0.23901 0.25503 0.26794 0.28380 0.29617 0.30382 0.30471 0.31587 0.32309 0.33065 0.33984 0.34921 0.35451 0.35722 0.37263 0.37418 0.37998 0.38556 0.38758 0.39221 0.40050 0.40563 0.41506 0.41678 0.42873 0.43182 0.43791 0.44017 0.44743 0.46921 0.47445 0.49695 0.49818 0.50970 0.51165 0.52569 0.52797 0.54221 0.54535 0.54607 0.56023 0.60263 0.60324 0.61679 0.64236 0.65973 0.66380 0.67706 0.70506 0.71403 0.71965 0.72243 0.73420 0.75536 0.76123 0.77096 0.79067 0.86013 0.86024 0.87083 0.87276 0.87877 0.88018 0.92647 0.92985 0.94535 0.96787 0.97914 0.98434 1.00743 1.03012 1.04558 1.06574 1.08437 1.09730 1.10106 1.10947 1.11002 1.12053 1.13598 1.15696 1.17746 1.19580 1.21045 1.26086 1.30632 1.31524 1.32714 1.41593 1.42401 1.69250 1.71256 1.75300 1.76343 22.24874 22.41505 22.52982 22.59104 22.59410 22.61402 22.64142 22.64350 22.68367 22.68882 22.70058 22.70638 22.79905 22.80741 41.50013 41.50406 41.53091 41.53430 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 O 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 -0.489308 -0.489307 -0.435422 -0.435423 0.235123 0.235121 0.332899 0.332899 -0.526387 -0.526386 -0.543546 -0.543545 0.152425 0.152426 -0.840190 -0.840191 0.151380 0.151379 0.245317 0.245317 0.258450 0.258451 0.229259 0.239299 0.236544 0.236544 0.229258 0.239299 0.371792 0.371792 0.382366 0.382365 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.117516 -0.117516 -0.053056 -0.053057 0.235123 0.235121 0.332899 0.332899 -0.281070 -0.281068 -0.285096 -0.285095 0.152425 0.152426 -0.135088 -0.135089 0.151380 0.151379 0.00000 -3.86616394e-06 -1.11375711e+00 -2.54299279e-05 2.38896518e+02 1.66712537e-04 1.37110193e+02 2.00558896e+00 1.12079760e-05 1.30545544e+02 -6.5762 0.0003 0.0006 0.0009 5.5538 7.0931 19.0584 53.5655 54.0580 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 18.9714 53.5440 54.0569 83.3695 93.4824 126.1585 134.3508 200.6467 201.0917 203.8377 260.4793 262.2519 272.4599 272.8461 280.9499 282.3833 305.4679 327.0580 391.9145 396.5562 434.3238 443.8278 451.1066 457.5494 485.0710 485.4669 525.9978 543.8479 580.1948 641.3105 659.5801 661.3589 708.0635 723.1640 724.7453 727.9487 774.3339 808.8797 844.4060 851.6211 873.1995 874.1746 939.2070 998.3471 1001.7237 1038.6981 1040.7268 1059.8427 1089.3320 1126.0890 1153.1013 1167.5916 1168.8503 1207.1547 1214.2788 1217.3242 1275.5322 1279.0075 1286.5402 1343.5654 1379.9702 1397.3648 1401.9047 1405.3985 1428.4668 1431.1915 1461.1415 1467.5220 1474.6334 1475.4307 1502.5514 1524.6643 1606.0522 1606.1692 1627.6543 1628.1027 2978.0017 2979.2284 3052.8108 3053.7807 3086.6440 3086.6882 3117.3412 3117.9321 3153.4606 3153.5547 3529.0056 3529.3123 3623.2868 3623.4510 4.6302 6.0693 6.0417 1.0672 1.0732 3.7691 3.7646 4.3337 4.4953 5.2740 1.2860 1.4668 3.3425 2.4665 4.2719 3.8565 3.4101 4.1421 6.1681 6.1974 4.0525 2.9365 3.5909 5.1579 1.1195 1.1174 5.2213 3.7554 5.1217 6.7504 6.0062 6.0877 5.6308 6.0070 3.3809 3.2759 5.3227 3.4813 1.5386 1.5404 1.3988 1.4011 3.4933 1.5162 1.4668 1.5176 1.5195 4.1585 2.0694 1.8833 1.8352 1.3533 1.4747 1.9360 1.6677 1.6562 2.4433 1.8183 2.3171 5.5293 4.6531 1.2630 3.8069 1.3409 2.8840 3.1323 1.0474 1.0505 1.2786 1.1938 2.9603 3.9560 7.0412 6.9349 7.0335 6.9780 1.0374 1.0373 1.0967 1.0970 1.0992 1.0992 1.0914 1.0916 1.0921 1.0921 1.0648 1.0649 1.0666 1.0666 0.0010 0.0103 0.0104 0.0044 0.0055 0.0353 0.0400 0.1028 0.1071 0.1291 0.0514 0.0594 0.1462 0.1082 0.1987 0.1812 0.1875 0.2610 0.5582 0.5742 0.4504 0.3408 0.4305 0.6362 0.1552 0.1552 0.8511 0.6544 1.0158 1.6358 1.5395 1.5688 1.6633 1.8509 1.0463 1.0228 1.8803 1.3420 0.6464 0.6582 0.6284 0.6308 1.8155 0.8904 0.8672 0.9647 0.9696 2.7521 1.4468 1.4071 1.4377 1.0870 1.1871 1.6622 1.4488 1.4460 2.3421 1.7525 2.2596 5.8808 5.2207 1.4530 4.4081 1.5604 3.4672 3.7801 1.3175 1.3329 1.6382 1.5312 3.9377 5.4182 10.7007 10.5407 10.9786 10.8979 5.4207 5.4247 6.0220 6.0274 6.1700 6.1707 6.2490 6.2523 6.3989 6.3989 7.8134 7.8151 8.2498 8.2508 0.5128 0.9310 0.7334 0.5523 0.2559 0.7656 0.3579 4.0213 8.9925 4.1303 143.4796 110.8321 26.5571 47.8428 0.0101 1.3792 14.5737 1.9189 4.7620 0.6904 8.6113 23.3445 26.0362 9.1193 120.5704 110.4538 21.9723 2.7025 4.4273 8.4831 5.9368 0.2812 10.7261 0.1185 2.5187 0.0404 77.5998 13.2367 11.3803 8.6723 22.8614 24.6074 16.4886 70.9496 8.2717 9.3647 5.4745 115.2419 191.5933 61.6059 180.5436 0.4978 56.6496 11.0981 269.1718 0.0313 303.0608 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