Gaussian 09 GINC-KIMIK2070 CBGUSER 000282189 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,8,9,6,7,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s1s3;s1s4;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12036.inp" -scrdir="/scratch/" chk=000282189.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282189 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 9 5 5 6 8 5 7 9 10 12 11 13 20 21 14 22 15 23 16 24 17 25 18 26 19 27 18 28 19 29 30 31 1.3825 1.3825 1.2085 1.4917 1.4768 1.3469 1.4917 1.4768 1.3469 1.4031 1.4031 1.4031 1.4031 1.0876 1.0876 1.3974 1.0881 1.3974 1.0881 1.3974 1.0881 1.3974 1.0881 1.3987 1.0889 1.3987 1.0889 1.3987 1.0889 1.3987 1.0889 1.0882 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 5 5 7 2 2 3 3 3 10 4 4 11 1 1 3 1 1 4 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 6 8 8 7 9 9 3 4 4 10 12 12 11 13 13 3 20 20 4 21 21 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 18 28 28 19 29 29 16 30 30 17 31 31 117.6308 118.0864 121.1478 120.7658 118.0865 121.1479 120.7657 123.6547 123.6549 112.6903 119.8972 119.8932 120.2096 119.8934 119.8974 120.2091 123.6916 107.5292 128.7792 123.6916 107.5294 128.779 119.6805 120.0767 120.2374 119.6806 120.0762 120.2379 119.6804 120.0765 120.2377 119.6808 120.0766 120.2373 120.2264 119.8038 119.9689 120.2264 119.8044 119.9683 120.2264 119.8044 119.9683 120.2264 119.8036 119.969 119.9748 120.0121 120.0117 119.9748 120.0116 120.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 9 9 8 8 6 6 8 8 5 5 8 8 5 5 6 6 7 7 9 9 5 5 9 9 5 5 7 7 3 3 12 12 3 3 10 10 4 4 13 13 4 4 11 11 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 9 9 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 3 20 4 21 2 4 2 4 10 12 10 12 1 20 1 20 2 3 2 3 11 13 11 13 1 21 1 21 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 14 30 14 30 15 31 15 31 0.0025 -179.9967 -0.0022 179.9972 0.0112 -179.9948 -179.9922 0.0018 -89.8971 90.0123 90.1062 -89.9843 -0.0025 179.9965 179.9941 -0.0069 -0.0109 179.9951 179.9925 -0.0015 -89.9951 89.9142 90.0016 -90.0892 0.0018 -179.9974 -179.9947 0.006 -179.6851 1.1515 0.4058 -178.7577 179.6858 -1.1504 -0.405 178.7587 -179.6866 1.1497 0.4045 -178.7593 179.6859 -1.1504 -0.4051 178.7585 -0.0606 -179.7153 179.1014 -0.5533 -0.0591 -179.7135 179.1033 -0.5511 0.0592 179.7137 -179.1032 0.5514 0.0604 179.7151 -179.1019 0.5529 -0.2838 -179.8643 179.3703 -0.2102 -0.2843 -179.8649 179.3696 -0.211 0.2845 179.8651 -179.3694 0.2111 0.2836 179.8642 -179.3706 0.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8407 LenP2D= 27758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.42D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00601 0.00745 0.01087 0.01511 0.01646 0.01772 0.01853 0.02010 0.02069 0.02087 0.02090 0.02092 0.02102 0.02103 0.02105 0.02109 0.02112 0.02115 0.02115 0.02118 0.02119 0.02132 0.02194 0.02215 0.02279 0.02532 0.02802 0.04386 0.13741 0.15606 0.15996 0.15997 0.15999 0.15999 0.16001 0.16004 0.16013 0.16045 0.16069 0.16100 0.19580 0.21381 0.22001 0.22010 0.22059 0.22186 0.23279 0.23465 0.24075 0.24825 0.25062 0.25204 0.26929 0.30216 0.33405 0.34678 0.34929 0.34941 0.34942 0.34944 0.34964 0.35015 0.35025 0.35032 0.35052 0.35098 0.35121 0.35187 0.36619 0.39802 0.41531 0.41708 0.42334 0.42924 0.45000 0.45289 0.45605 0.45689 0.45788 0.45940 0.46077 0.46622 0.47584 0.48672 0.51327 0.55520 0.76477 RFO step: Lambda=-1.33066120D-07. 1 2 0.00140430 0.00000084 0.00000055 0.00000025 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 D73 D74 D75 D76 2.62753 2.62694 2.41183 2.82271 2.81377 2.60401 2.82230 2.81373 2.60422 2.69117 2.68791 2.68794 2.69119 2.06178 2.06180 2.66548 2.07267 2.66722 2.06312 2.66723 2.06310 2.66549 2.07266 2.67256 2.07060 2.67181 2.07042 2.67182 2.07043 2.67255 2.07060 2.07060 2.07060 2.06156 2.12577 2.08109 2.07633 2.12567 2.08097 2.07654 2.13423 2.13436 2.01449 2.09430 2.12067 2.06812 2.12043 2.09459 2.06807 2.16162 1.93446 2.18682 2.16187 1.93480 2.18624 2.11078 2.08896 2.08279 2.10152 2.08326 2.09833 2.10146 2.08331 2.09834 2.11075 2.08903 2.08276 2.09575 2.09023 2.09708 2.10517 2.08390 2.09410 2.10521 2.08397 2.09400 2.09579 2.09024 2.09703 2.08486 2.09858 2.09968 2.08486 2.09980 2.09846 0.01238 3.12934 -0.01216 -3.12938 -0.08079 3.04546 3.05647 -0.10047 -2.50543 0.65146 0.64049 -2.48581 0.04720 -3.06619 -3.09861 0.07120 0.08089 -3.04535 -3.05628 0.10066 -0.64957 2.50677 2.48762 -0.63924 -0.04762 3.06607 3.09827 -0.07122 -3.10609 0.07465 0.02067 -3.08178 3.10806 -0.04660 -0.01846 3.11006 -3.10820 0.04654 0.01887 -3.10957 3.10610 -0.07454 -0.02120 3.08135 -0.00879 -3.13370 3.09380 -0.03112 -0.00449 3.14057 3.12384 -0.01429 0.00451 -3.14067 -3.12390 0.01410 0.00900 3.13386 -3.09369 0.03117 -0.00559 -3.13512 3.11926 -0.01028 -0.00806 -3.13725 3.13004 0.00086 0.00772 3.13725 -3.13026 -0.00073 0.00581 3.13501 -3.11898 0.01022 -0.00008 0.00006 0.00002 -0.00009 -0.00003 0.00004 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00010 0.00001 -0.00003 0.00002 -0.00006 0.00004 0.00003 0.00007 -0.00007 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00004 0.00004 0.00008 -0.00001 0.00007 0.00010 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00007 -0.00003 -0.00003 0.00005 0.00002 -0.00007 -0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00007 0.00006 -0.00004 -0.00001 0.00004 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 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0.00001 -0.00003 -0.00035 -0.00006 0.00040 -0.00020 0.00002 0.00018 0.00000 -0.00004 0.00004 0.00021 -0.00022 0.00001 -0.00001 -0.00006 0.00007 0.00007 0.00012 -0.00020 -0.00007 -0.00005 0.00011 -0.00003 -0.00002 0.00005 -0.00005 0.00004 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00010 0.00011 -0.00001 0.00003 -0.00002 -0.00002 0.00011 -0.00009 -0.00004 0.00003 0.00001 -0.00005 0.00002 0.00003 0.00006 -0.00007 0.00001 0.00007 -0.00009 0.00003 0.00023 -0.00005 -0.00038 -0.00028 0.00004 -0.00005 -0.00023 -0.00032 0.00004 -0.00047 0.00031 -0.00019 0.00013 0.00044 -0.00014 0.00018 0.00015 0.00024 0.00009 0.00018 -0.00158 -0.00151 -0.00152 -0.00145 0.00018 0.00005 0.00012 -0.00001 -0.00046 -0.00039 0.00003 0.00010 0.00043 0.00049 -0.00007 -0.00001 -0.00037 -0.00035 -0.00045 -0.00043 0.00048 0.00047 0.00056 0.00054 0.00005 0.00008 -0.00002 0.00000 0.00006 0.00003 0.00004 0.00001 0.00004 0.00013 -0.00002 0.00007 -0.00027 -0.00012 -0.00025 -0.00010 -0.00008 0.00018 -0.00011 0.00015 0.00024 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-0.00167 -0.00149 0.00030 -0.00020 0.00049 -0.00001 -0.00037 -0.00029 0.00020 0.00027 0.00039 0.00040 -0.00018 -0.00018 -0.00024 -0.00028 -0.00042 -0.00046 0.00037 0.00026 0.00054 0.00044 -0.00002 0.00000 -0.00010 -0.00008 0.00003 0.00002 0.00007 0.00006 0.00000 0.00013 -0.00001 0.00013 -0.00028 -0.00018 -0.00017 -0.00007 -0.00016 0.00012 -0.00018 0.00010 0.00024 0.00009 0.00026 0.00011 0.00018 -0.00011 0.00004 -0.00024 -0.00012 0.00003 -0.00022 -0.00007 2.62737 2.62710 2.41178 2.82252 2.81367 2.60411 2.82240 2.81370 2.60414 2.69120 2.68793 2.68793 2.69114 2.06178 2.06179 2.66548 2.07264 2.66721 2.06311 2.66721 2.06311 2.66551 2.07264 2.67252 2.07060 2.67182 2.07041 2.67181 2.07042 2.67250 2.07060 2.07060 2.07061 2.06157 2.12549 2.08099 2.07669 2.12552 2.08101 2.07665 2.13420 2.13436 2.01452 2.09454 2.12047 2.06809 2.12045 2.09452 2.06813 2.16170 1.93450 2.18669 2.16176 1.93474 2.18639 2.11077 2.08896 2.08279 2.10149 2.08330 2.09832 2.10149 2.08326 2.09837 2.11074 2.08893 2.08287 2.09575 2.09026 2.09705 2.10516 2.08400 2.09402 2.10519 2.08399 2.09400 2.09576 2.09028 2.09703 2.08489 2.09854 2.09970 2.08491 2.09973 2.09848 0.01262 3.12925 -0.01270 -3.12948 -0.08073 3.04552 3.05599 -0.10095 -2.50593 0.65037 0.64053 -2.48635 0.04747 -3.06554 -3.09886 0.07131 0.08092 -3.04533 -3.05606 0.10088 -0.65104 2.50547 2.48595 -0.64073 -0.04732 3.06588 3.09875 -0.07123 -3.10646 0.07436 0.02087 -3.08150 3.10845 -0.04620 -0.01865 3.10988 -3.10844 0.04626 0.01845 -3.11003 3.10647 -0.07428 -0.02065 3.08179 -0.00881 -3.13370 3.09370 -0.03120 -0.00445 3.14059 3.12391 -0.01423 0.00451 -3.14054 -3.12390 0.01423 0.00873 3.13368 -3.09385 0.03110 -0.00576 -3.13500 3.11907 -0.01017 -0.00782 -3.13716 3.13030 0.00096 0.00790 3.13714 -3.13022 -0.00098 0.00569 3.13504 -3.11920 0.01015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000021 0.005867 0.001404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.823138e-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 3 3 3 4 4 4 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 9 5 5 6 8 5 7 9 10 12 11 13 20 21 14 22 15 23 16 24 17 25 18 26 19 27 18 28 19 29 30 31 1.3904 1.3901 1.2763 1.4937 1.489 1.378 1.4935 1.489 1.3781 1.4241 1.4224 1.4224 1.4241 1.091 1.0911 1.4105 1.0968 1.4114 1.0918 1.4114 1.0917 1.4105 1.0968 1.4143 1.0957 1.4139 1.0956 1.4139 1.0956 1.4143 1.0957 1.0957 1.0957 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 6 5 5 7 2 2 3 3 3 10 4 4 11 1 1 3 1 1 4 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 6 8 8 7 9 9 3 4 4 10 12 12 11 13 13 3 20 20 4 21 21 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 18 28 28 19 29 29 16 30 30 17 31 31 118.1187 121.7974 119.2374 118.9647 121.7919 119.2308 118.9768 122.2826 122.2897 115.4216 119.9943 121.5057 118.4944 121.4919 120.0109 118.492 123.8516 110.8363 125.2956 123.8659 110.8558 125.2621 120.9387 119.6888 119.3349 120.4084 119.3621 120.2252 120.4049 119.3646 120.2263 120.9369 119.6927 119.3331 120.0775 119.7615 120.1541 120.6176 119.3988 119.9832 120.6199 119.4026 119.9772 120.0802 119.7621 120.1508 119.4538 120.2398 120.3028 119.4535 120.3098 120.2329 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 9 9 8 8 6 6 8 8 5 5 8 8 5 5 6 6 7 7 9 9 5 5 9 9 5 5 7 7 3 3 12 12 3 3 10 10 4 4 13 13 4 4 11 11 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 9 9 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 3 20 4 21 2 4 2 4 10 12 10 12 1 20 1 20 2 3 2 3 11 13 11 13 1 21 1 21 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 14 30 14 30 15 31 15 0.7093 179.2977 -0.6966 -179.3001 -4.6288 174.492 175.1228 -5.7563 -143.5505 37.3256 36.6972 -142.4267 2.7041 -175.6795 -177.5371 4.0793 4.6349 -174.486 -175.1118 5.7674 -37.2174 143.6272 142.53 -36.6255 -2.7286 175.6731 177.5176 -4.0807 -177.9658 4.2772 1.1842 -176.5727 178.0787 -2.6702 -1.0579 178.1932 -178.0867 2.6667 1.0811 -178.1654 177.9662 -4.2709 -1.2144 176.5486 -0.5034 -179.5478 177.2614 -1.783 -0.2571 179.9414 178.9829 -0.8186 0.2585 -179.9473 -178.9861 0.8081 0.5158 179.5569 -177.2551 1.786 -0.3204 -179.6294 178.7203 -0.5887 -0.462 -179.7512 179.3383 0.0492 0.4424 179.751 -179.3506 -0.0421 0.3331 179.6228 -178.7043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,8,9,6,7,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s1s3;s1s4;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.096658 0.000000 2.406553 2.384053 0.000000 2.406552 2.384054 2.483368 0.000000 2.888171 1.208487 1.491708 1.491706 0.000000 3.753030 2.872085 1.476755 3.848170 2.545633 0.000000 3.753027 2.872087 3.848170 1.476753 2.545631 5.084873 0.000000 1.382543 3.581706 1.346896 2.772838 2.473419 2.455572 4.249503 0.000000 1.382541 3.581708 2.772839 1.346898 2.473420 4.249506 2.455571 2.365538 0.000000 4.584786 3.529058 2.492999 4.679464 3.389847 1.403091 5.837753 3.321593 5.096201 0.000000 4.584081 3.530574 4.679876 2.492968 3.390617 5.838460 1.403111 5.096044 3.320782 6.768105 0.000000 4.583978 3.530817 2.492965 4.679962 3.390756 1.403108 5.838606 3.320651 5.096034 2.432801 6.316727 0.000000 4.584687 3.529310 4.679557 2.493001 3.389989 5.837907 1.403092 5.096195 3.321470 6.315122 2.432799 6.768427 0.000000 5.899991 4.568526 3.773156 6.004001 4.636063 2.421392 7.107979 4.578724 6.460740 1.397410 7.957630 2.801043 7.577581 0.000000 5.899444 4.569671 6.004306 3.773129 4.636607 7.108538 2.421401 6.460608 4.578138 7.957360 1.397398 7.579155 2.801043 9.111629 0.000000 5.899361 4.569864 3.773126 6.004375 4.636713 2.421398 7.108663 4.578039 6.460600 2.801045 7.579104 1.397399 7.957693 2.422356 8.784688 0.000000 5.899919 4.568714 6.004072 3.773160 4.636164 7.108100 2.421397 6.460738 4.578641 7.577518 2.801043 7.957952 1.397411 8.783124 2.422355 9.111961 0.000000 6.458262 5.011226 4.273076 6.568741 5.149564 2.796330 7.666932 5.092495 7.045692 2.424278 8.317683 2.424276 8.316925 1.398720 9.486722 1.398730 9.486077 0.000000 6.458269 5.011220 6.568742 4.273080 5.149561 7.666929 2.796336 7.045695 5.092506 8.316709 2.424277 8.317884 2.424277 9.485892 1.398730 9.486902 1.398719 10.022343 0.000000 1.999994 4.560337 2.198146 3.842562 3.514463 2.815137 5.316427 1.087567 3.262654 3.521487 6.136583 3.519928 6.136804 4.610506 7.509024 4.609320 7.509213 5.067397 8.109737 0.000000 1.999994 4.560338 3.842563 2.198147 3.514462 5.316430 2.815134 3.262656 1.087566 6.136826 3.520150 6.136557 3.521267 7.509229 4.609495 7.509001 4.610347 8.109733 5.067410 3.999986 0.000000 4.463704 3.649747 2.705850 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85935 0.95416 0.87031 1.00860 1.21924 1.22700 0.10563 0.35622 0.44890 1.13242 0.85921 0.97348 0.83339 1.34236 1.08295 0.98761 0.40413 0.17777 0.34069 1.17429 0.81375 0.74887 0.45942 0.92329 0.91869 0.79254 -0.10877 -0.09747 0.28582 1.17429 0.81375 0.74887 0.45942 0.92329 0.91869 0.79254 -0.10876 -0.09749 0.28582 1.17445 0.81372 0.78178 0.31775 0.92037 0.88335 0.73799 0.06235 0.12749 0.16350 1.17431 0.81385 0.75225 0.44557 0.86956 0.81822 0.93234 -0.04789 0.12135 -0.19677 1.17431 0.81385 0.75225 0.44557 0.86958 0.81820 0.93234 -0.04796 0.12141 -0.19676 1.17445 0.81390 0.77267 0.49464 0.79928 0.95083 0.80762 0.13241 0.12873 0.20498 1.17445 0.81390 0.77267 0.49464 0.79923 0.95088 0.80762 0.13239 0.12876 0.20498 1.17437 0.81397 0.75445 0.53310 0.89280 0.79897 0.93275 0.10037 0.21080 0.16566 1.17437 0.81397 0.75446 0.53307 0.89280 0.79809 0.93362 0.10039 0.20470 0.17184 1.17437 0.81397 0.75446 0.53307 0.89276 0.79812 0.93362 0.10041 0.20469 0.17184 1.17437 0.81397 0.75445 0.53310 0.89282 0.79895 0.93275 0.10033 0.21085 0.16567 1.17439 0.81412 0.75636 0.51012 0.88975 0.79162 0.93956 0.06348 0.18983 0.09781 1.17439 0.81412 0.75636 0.51010 0.88979 0.79226 0.93888 0.06353 0.19562 0.09194 1.17439 0.81412 0.75636 0.51009 0.88976 0.79229 0.93888 0.06360 0.19556 0.09193 1.17439 0.81412 0.75636 0.51012 0.88978 0.79159 0.93956 0.06346 0.18984 0.09780 1.17439 0.81414 0.75603 0.52071 0.90424 0.79805 0.91740 0.16614 0.22004 -0.03043 1.17439 0.81414 0.75603 0.52071 0.90428 0.79802 0.91740 0.16612 0.22005 -0.03043 0.51453 0.20107 0.51453 0.20107 0.51853 0.23617 0.51853 0.23617 0.51853 0.23616 0.51853 0.23617 0.51921 0.24928 0.51921 0.24929 0.51921 0.24929 0.51921 0.24928 0.51936 0.24737 0.51936 0.24737 0.0003 2.4729 -0.0785 2.4741 -91.2062 -113.3069 -97.9918 -0.0029 -0.0008 0.4449 9.6288 -12.4719 2.8431 -0.0029 -0.0008 0.4449 0.0323 17.2098 4.3475 0.0326 -50.6645 2.6566 0.0171 -8.6293 0.2792 -0.0096 -6152.9558 -1105.4951 -552.9529 0.3041 -0.0925 0.2878 7.6979 -0.0373 10.2553 -1227.1041 -1072.6554 -287.4108 5.4235 0.0068 0.0883 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 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,8,9,6,7,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s1s3;s1s4;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.161538 0.000000 2.442684 2.428269 0.000000 2.442671 2.428159 2.525273 0.000000 2.886500 1.276288 1.493711 1.493497 0.000000 3.780719 2.967314 1.488982 3.916916 2.606163 0.000000 3.780683 2.967112 3.916887 1.488960 2.605886 5.197489 0.000000 1.390426 3.648159 1.377985 2.814605 2.478043 2.470458 4.301141 0.000000 1.390119 3.648078 2.814411 1.378094 2.477864 4.300972 2.470684 2.384875 0.000000 4.320928 4.266655 2.522943 4.972284 3.818370 1.424104 6.309728 2.969334 5.114163 0.000000 4.919596 2.930920 4.582257 2.540255 3.121468 5.653127 1.422397 5.233481 3.695049 6.917714 0.000000 4.919392 2.932553 2.540432 4.582915 3.122555 1.422381 5.654065 3.694527 5.233506 2.446216 5.760467 0.000000 4.320911 4.267059 4.972734 2.523144 3.818599 6.310355 1.424115 5.114611 2.969565 7.270537 2.446209 6.919285 0.000000 5.708915 5.227170 3.823367 6.282438 5.016459 2.466385 7.565083 4.340928 6.504850 1.410511 8.042288 2.828256 8.575768 0.000000 6.172255 4.205603 5.976642 3.831196 4.506016 7.025415 2.459211 6.597316 4.863338 8.277131 1.411434 7.071038 2.816468 9.379156 0.000000 6.171975 4.207063 3.831290 5.977215 4.506956 2.459157 7.026299 4.862715 6.597261 2.816421 7.070958 1.411439 8.278703 2.442459 8.333849 0.000000 5.708991 5.227249 6.282726 3.823489 5.016459 7.565497 2.466377 6.505260 4.341288 8.575539 2.828193 8.043721 1.410517 9.841403 2.442447 9.380624 0.000000 6.511098 5.209150 4.339989 6.713205 5.301342 2.851478 7.881647 5.131104 7.148530 2.447276 8.114969 2.454394 9.028751 1.414256 9.410481 1.413868 10.209444 0.000000 6.511286 5.208522 6.713071 4.340002 5.300888 7.881431 2.851507 7.148769 5.131619 9.027847 2.454357 8.115792 2.447311 10.208714 1.413862 9.411298 1.414253 10.387257 0.000000 2.050092 4.602772 2.196952 3.895957 3.507574 2.761478 5.378824 1.091048 3.311486 2.796321 6.315073 4.032879 6.133814 4.052860 7.681372 4.983660 7.534570 4.999630 8.220678 0.000000 2.050068 4.602451 3.895829 2.196732 3.507224 5.378730 2.761257 3.311724 1.091057 6.133544 4.033369 6.315049 2.795768 7.534307 4.984264 7.681293 4.052656 8.220502 4.999882 4.099305 0.000000 3.944454 4.757598 2.733786 4.976266 4.079736 2.185937 6.353197 2.732008 4.877747 1.096810 7.161171 3.442302 7.140528 2.169882 8.506452 3.912433 8.490880 3.436192 9.106359 2.379155 5.807523 0.000000 5.028677 2.363904 4.257475 2.754429 2.836804 5.140963 2.176698 5.091267 3.995895 6.492124 1.091756 5.023752 3.436093 7.512525 2.176120 6.286829 3.919809 7.430337 3.442960 6.137036 4.533408 6.889104 0.000000 5.028431 2.366930 2.754750 4.258689 2.838549 2.176702 5.142721 3.995365 5.091536 3.436104 5.024727 1.091746 6.494432 3.919864 6.287899 2.176127 7.514765 3.442986 7.432081 4.532692 6.137153 4.345849 4.175194 0.000000 3.944382 4.758641 4.977232 2.734190 4.080500 6.354498 2.185983 4.878464 2.732068 7.141265 3.442314 7.163320 1.096803 8.491855 3.912466 8.508639 2.169861 9.107971 3.436195 5.807975 2.377933 6.848107 4.345861 6.891840 0.000000 6.332871 6.229283 4.695393 7.130311 5.947525 3.455154 8.438146 5.013349 7.233794 2.173589 9.003943 3.923853 9.361312 1.095714 10.336244 3.438111 10.650105 2.181179 11.099455 4.559522 8.217781 2.491936 8.529052 5.015369 9.181998 0.000000 7.064655 4.658728 6.649267 4.708288 5.173026 7.566685 3.447119 7.383083 5.804347 8.875210 2.170422 7.416568 3.912053 9.885559 1.095619 8.600193 3.436986 9.768896 2.178911 8.458319 5.979483 9.211413 2.498910 6.534852 5.007910 10.882963 0.000000 7.064369 4.660811 4.708498 6.650207 5.174319 3.447107 7.568138 5.803714 7.383214 3.912011 7.417144 2.170471 8.877360 3.436961 8.600901 1.095623 9.887692 2.178856 9.770437 5.978706 8.458376 5.007885 6.534421 2.498991 9.214104 4.346520 8.731743 0.000000 6.332953 6.229686 7.130858 4.695597 5.947770 8.438931 3.455160 7.234353 5.013678 9.361492 3.923791 9.005747 2.173602 10.650543 3.438077 10.338140 1.095716 11.100640 2.181142 8.218153 4.559156 9.181415 5.015314 8.531599 2.491920 11.403741 4.346530 10.885526 0.000000 7.584572 6.204024 5.435674 7.797965 6.372717 3.947189 8.939943 6.199388 8.243554 3.441157 9.120447 3.446882 10.092253 2.182097 10.388432 2.182423 11.251559 1.095714 11.392333 6.000779 9.314231 4.340821 8.400840 4.347864 10.180014 2.516505 10.695558 2.514169 12.145595 0.000000 7.584775 6.203376 7.797820 5.435688 6.372257 8.939701 3.947218 8.243797 6.199915 10.091291 3.446901 9.121283 3.441137 11.250765 2.182492 10.389276 2.182021 11.392311 1.095714 9.314411 6.001063 10.178320 4.347914 8.402621 4.340738 12.144312 2.514375 10.697176 2.516335 12.379054 0.000000 0.9558131 0.1887862 0.1636725 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8366 LenP2D= 27500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.00D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -804.058331659898 -803.449787229283 0.608544430615 -804.096488760633 -0.646701531350 -804.341640992250 -0.245152231617 -804.339217872255 0.002423119995 -804.358015817779 -0.018797945524 -804.358545507223 -0.000529689444 -804.358739126490 -0.000193619267 -804.358830537522 -0.000091411032 -804.358856157210 -0.000025619688 -804.358861396861 -0.000005239651 -804.358990199022 -0.000128802161 -804.358990680933 -0.000000481911 -804.358990655760 0.000000025173 -804.358990759293 -0.000000103532 -804.358990775386 -0.000000016094 -804.358990776608 -0.000000001221 -804.358990776641 -0.000000000034 -804.358990776692 -0.000000000050 -804.358990777 19 8.013124596422e+02 -4.386207493228e+03 1.524145697646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14294382e-04 9.72903378e-01 -3.08778292e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000001329 0.007294767 -0.000218118 -0.000010033 -0.087867997 0.002785319 0.000181486 -0.017206003 0.000552106 -0.000185814 -0.017202780 0.000551042 0.000010373 0.086614109 -0.002737140 -0.003543870 0.006435645 -0.000201275 0.003541614 0.006433099 -0.000201190 0.002877924 0.022937315 -0.000745427 -0.002872682 0.022934176 -0.000744214 -0.001913288 0.000224205 0.004327123 0.001940534 -0.000014767 -0.004269175 -0.001937130 -0.000012776 -0.004269662 0.001912536 0.000226822 0.004327453 0.004701445 -0.002509313 0.009361439 -0.004712287 -0.003085272 -0.009233366 0.004713815 -0.003083956 -0.009233101 -0.004703298 -0.002505380 0.009361624 0.008727342 -0.004644900 0.000129989 -0.008728296 -0.004643266 0.000129134 0.007877599 -0.004059747 0.000128865 -0.007878760 -0.004057496 0.000128602 -0.002537348 0.001803634 0.003918691 0.002539583 0.001561961 -0.004031934 -0.002539075 0.001564174 -0.004032290 0.002537185 0.001803823 0.003918446 0.002246385 -0.000902749 0.004079268 -0.002243774 -0.001150798 -0.004011631 0.002244518 -0.001150556 -0.004011988 -0.002247460 -0.000901303 0.004078941 0.004598501 -0.002417865 0.000081240 -0.004599053 -0.002416806 0.000081230 0.087867997 0.013994428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.379561615161 -804.379644074516 -0.000082459355 -804.379644001738 0.000000072778 -804.379837877368 -0.000193875630 -804.379833409583 0.000004467785 -804.379838568126 -0.000005158543 -804.379838534080 0.000000034046 -804.379838629302 -0.000000095222 -804.379838630529 -0.000000001227 -804.379838630668 -0.000000000139 -804.379838630692 -0.000000000024 -804.379838631 11 8.003334469565e+02 -4.356432906462e+03 1.509772374315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1.311553 1.329632 1.344486 1.486865 1.489066 1.689215 1.721809 22.254948 22.395641 22.455379 22.505550 22.551534 22.552352 22.561568 22.585157 22.604039 22.632213 22.654391 22.672763 22.679874 22.702002 22.718572 22.773608 22.774752 41.475241 41.571456 29.114936 29.117058 15.955134 15.954263 15.955331 15.952498 15.952985 15.954303 15.954715 15.954473 15.954660 15.955668 15.955763 15.956195 15.956200 15.955651 15.955675 15.954372 15.954397 2.592178 2.585702 1.511286 1.565863 1.680619 1.679197 1.717477 1.609657 1.615347 1.654035 1.738326 1.616448 1.543365 1.434197 1.561191 1.570446 1.337297 1.498714 1.305440 1.077433 1.421181 1.520475 1.381310 1.359077 1.488499 1.374127 1.399784 1.265632 1.195560 1.446433 2.230712 1.580283 1.809517 1.005885 1.184017 1.475894 1.627374 1.348206 1.475060 1.185547 1.545140 1.168672 1.142302 1.233510 1.596908 2.347126 2.084818 1.454717 1.500274 1.384046 1.399597 1.544166 2.148879 1.979549 1.355054 1.325876 1.582062 1.567796 1.538897 1.333725 1.126042 1.169242 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85934 0.95334 0.88139 1.00247 1.22289 1.21820 0.11473 0.37074 0.43398 1.13253 0.85916 0.97275 0.87528 1.33811 1.02549 1.00484 0.44622 0.24575 0.34018 1.17433 0.81381 0.74916 0.47515 0.91653 0.89030 0.80368 -0.13063 -0.08508 0.22398 1.17433 0.81381 0.74915 0.47505 0.91661 0.89026 0.80372 -0.13046 -0.08541 0.22412 1.17452 0.81373 0.77601 0.37938 0.91633 0.82919 0.75595 0.06181 0.11175 0.14674 1.17435 0.81387 0.75075 0.47052 0.87753 0.83547 0.88840 -0.10157 0.09474 -0.14433 1.17435 0.81387 0.75075 0.47053 0.87773 0.83552 0.88816 -0.10224 0.09475 -0.14361 1.17445 0.81394 0.76789 0.53372 0.79778 0.92116 0.82427 0.14106 0.13458 0.20246 1.17445 0.81394 0.76787 0.53363 0.79729 0.92193 0.82411 0.14082 0.13481 0.20240 1.17439 0.81400 0.75138 0.56341 0.90391 0.81437 0.89149 0.06771 0.24299 0.18803 1.17440 0.81398 0.75604 0.56210 0.93014 0.79396 0.88072 0.10315 0.17066 0.17742 1.17440 0.81398 0.75604 0.56200 0.92971 0.79399 0.88112 0.10344 0.17051 0.17746 1.17439 0.81400 0.75137 0.56340 0.90425 0.81425 0.89128 0.06732 0.24328 0.18813 1.17441 0.81414 0.75466 0.52464 0.91290 0.80721 0.88620 0.09369 0.15433 0.10874 1.17441 0.81412 0.75503 0.52741 0.90212 0.81459 0.88819 -0.00545 0.22303 0.14695 1.17441 0.81412 0.75504 0.52735 0.90178 0.81461 0.88850 -0.00500 0.22289 0.14656 1.17441 0.81414 0.75466 0.52463 0.91323 0.80718 0.88590 0.09325 0.15465 0.10889 1.17443 0.81415 0.75634 0.53393 0.92279 0.80740 0.86890 0.13991 0.18152 0.03816 1.17443 0.81415 0.75634 0.53391 0.92319 0.80727 0.86863 0.13974 0.18122 0.03865 0.51225 0.20314 0.51226 0.20320 0.51682 0.24720 0.51171 0.21155 0.51175 0.21168 0.51683 0.24725 0.51604 0.25705 0.51575 0.25569 0.51575 0.25570 0.51604 0.25707 0.51580 0.25393 0.51580 0.25394 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.189407 -0.240303 0.168762 0.168815 0.034594 0.340266 0.340195 -0.311307 -0.311259 -0.411670 -0.362571 -0.362649 -0.411657 -0.230921 -0.240411 -0.240272 -0.230930 -0.237534 -0.237539 0.284610 0.284535 0.235979 0.276740 0.276575 0.235918 0.226908 0.228556 0.228555 0.226895 0.230269 0.230259 0.00000 2.29582352e-03 9.08698707e-01 3.98454371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0058 2.3097 1.0128 2.5220 -88.2306 -111.4424 -103.8021 -0.0460 0.0141 6.7898 12.9278 -10.2841 -2.6437 -0.0460 0.0141 6.7898 -0.1399 12.5075 -4.2497 0.1003 -30.7832 21.2017 0.0771 -4.9222 -5.4546 -0.0775 -6336.0875 -1021.1808 -588.7358 3.6774 -0.8045 5.1669 -231.9568 -1.5187 -211.1270 -1322.7052 -1217.1220 -252.1406 61.5400 -0.9477 1.7114 0 -804.3798386 8.645E-9 2.907E-5 9.6114906,-7.6459454,-1.9655451,-0.0342225,0.0104918,5.0480749 C01 [X(C17H12O2)] 0.0022958 0.9086987 0.3984544 @ 0.000111901 0.000007121 -0.000039385 0.000039757 -0.000017327 -0.000003546 0.000011784 -0.000068446 -0.000020011 -0.000054483 0.000016379 0.000033659 0.000079443 0.000047646 -0.000000851 -0.000019269 0.000026054 0.000012746 0.000032423 -0.000006128 0.000009712 -0.000118274 0.000080224 0.000047692 -0.000059901 -0.000063107 0.000007933 0.000006343 -0.000006292 0.000005391 -0.000021149 -0.000013832 -0.000023226 0.000000224 -0.000019267 0.000008477 -0.000012417 0.000009617 -0.000014628 0.000016747 -0.000023062 -0.000016424 0.000025833 -0.000001931 -0.000001146 -0.000028021 -0.000023497 -0.000004172 -0.000006268 -0.000012851 -0.000006323 -0.000013859 0.000040892 0.000016427 0.000011123 0.000016135 0.000025804 0.000004083 -0.000006179 -0.000021380 0.000017596 0.000021561 -0.000013854 -0.000004980 -0.000000204 -0.000014633 -0.000014072 0.000006527 0.000006526 -0.000006674 -0.000003275 -0.000001681 0.000004783 0.000006499 -0.000010671 0.000003849 0.000000964 -0.000003119 -0.000015527 -0.000002859 0.000008070 0.000007541 0.000001832 0.000006525 -0.000000131 0.000003151 -0.000001295 -0.000000084 -0.000008163 0.000010071 0.000001679 -0.000008180 -0.000002690 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,8,9,6,7,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s1s3;s1s4;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000282189 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,8,9,6,7,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s1s3;s1s4;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12879.inp" -scrdir="/scratch/" chk=000282189-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 000282189 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000060 0.061028 0.015353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.664682e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.9472531210 214 504 214 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 31 31 31 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 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,8,9,6,7,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s1s3;s1s4;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.161538 0.000000 2.442684 2.428269 0.000000 2.442671 2.428159 2.525273 0.000000 2.886500 1.276287 1.493711 1.493497 0.000000 3.780718 2.967314 1.488982 3.916915 2.606163 0.000000 3.780683 2.967112 3.916888 1.488961 2.605887 5.197489 0.000000 1.390427 3.648159 1.377985 2.814605 2.478043 2.470457 4.301141 0.000000 1.390120 3.648078 2.814411 1.378094 2.477865 4.300972 2.470684 2.384876 0.000000 4.320927 4.266654 2.522943 4.972283 3.818369 1.424104 6.309728 2.969333 5.114163 0.000000 4.919597 2.930920 4.582257 2.540256 3.121469 5.653127 1.422398 5.233481 3.695049 6.917714 0.000000 4.919392 2.932553 2.540432 4.582915 3.122555 1.422381 5.654066 3.694527 5.233506 2.446216 5.760467 0.000000 4.320911 4.267059 4.972734 2.523145 3.818599 6.310355 1.424114 5.114611 2.969565 7.270537 2.446209 6.919285 0.000000 5.708915 5.227170 3.823367 6.282438 5.016459 2.466385 7.565084 4.340928 6.504851 1.410511 8.042288 2.828256 8.575768 0.000000 6.172255 4.205603 5.976641 3.831196 4.506017 7.025415 2.459210 6.597317 4.863337 8.277131 1.411434 7.071039 2.816468 9.379156 0.000000 6.171975 4.207063 3.831290 5.977214 4.506956 2.459157 7.026300 4.862715 6.597261 2.816422 7.070958 1.411439 8.278703 2.442460 8.333849 0.000000 5.708990 5.227249 6.282725 3.823489 5.016459 7.565497 2.466377 6.505260 4.341287 8.575539 2.828193 8.043720 1.410516 9.841403 2.442447 9.380624 0.000000 6.511097 5.209150 4.339988 6.713204 5.301342 2.851478 7.881648 5.131104 7.148529 2.447276 8.114969 2.454394 9.028751 1.414256 9.410481 1.413869 10.209443 0.000000 6.511286 5.208522 6.713072 4.340003 5.300888 7.881431 2.851507 7.148769 5.131619 9.027847 2.454357 8.115793 2.447311 10.208715 1.413862 9.411298 1.414253 10.387257 0.000000 2.050092 4.602772 2.196952 3.895956 3.507574 2.761478 5.378824 1.091048 3.311486 2.796321 6.315073 4.032879 6.133813 4.052861 7.681372 4.983661 7.534570 4.999630 8.220677 0.000000 2.050068 4.602451 3.895828 2.196732 3.507224 5.378730 2.761256 3.311724 1.091056 6.133543 4.033369 6.315049 2.795767 7.534307 4.984263 7.681292 4.052656 8.220501 4.999882 4.099305 0.000000 3.944454 4.757599 2.733786 4.976266 4.079736 2.185937 6.353197 2.732007 4.877747 1.096809 7.161171 3.442302 7.140528 2.169882 8.506452 3.912433 8.490880 3.436191 9.106360 2.379155 5.807523 0.000000 5.028677 2.363903 4.257475 2.754429 2.836804 5.140962 2.176698 5.091267 3.995895 6.492123 1.091756 5.023752 3.436092 7.512525 2.176120 6.286828 3.919808 7.430336 3.442960 6.137035 4.533408 6.889104 0.000000 5.028430 2.366930 2.754749 4.258689 2.838549 2.176702 5.142722 3.995365 5.091536 3.436104 5.024727 1.091746 6.494431 3.919864 6.287899 2.176127 7.514764 3.442986 7.432081 4.532692 6.137152 4.345849 4.175194 0.000000 3.944382 4.758640 4.977231 2.734190 4.080500 6.354497 2.185983 4.878464 2.732068 7.141264 3.442315 7.163320 1.096803 8.491855 3.912466 8.508639 2.169861 9.107971 3.436195 5.807974 2.377933 6.848107 4.345861 6.891840 0.000000 6.332871 6.229283 4.695392 7.130311 5.947525 3.455154 8.438146 5.013349 7.233794 2.173588 9.003943 3.923852 9.361311 1.095714 10.336244 3.438111 10.650105 2.181179 11.099455 4.559521 8.217780 2.491936 8.529051 5.015369 9.181998 0.000000 7.064655 4.658728 6.649266 4.708288 5.173026 7.566685 3.447118 7.383083 5.804346 8.875210 2.170422 7.416568 3.912052 9.885559 1.095618 8.600193 3.436985 9.768896 2.178911 8.458319 5.979483 9.211413 2.498910 6.534852 5.007910 10.882963 0.000000 7.064369 4.660811 4.708498 6.650207 5.174319 3.447107 7.568139 5.803714 7.383215 3.912011 7.417144 2.170471 8.877360 3.436961 8.600902 1.095623 9.887692 2.178856 9.770437 5.978706 8.458375 5.007885 6.534421 2.498991 9.214104 4.346520 8.731743 0.000000 6.332953 6.229686 7.130858 4.695598 5.947771 8.438931 3.455160 7.234354 5.013678 9.361492 3.923791 9.005747 2.173603 10.650543 3.438077 10.338140 1.095717 11.100640 2.181143 8.218153 4.559156 9.181416 5.015314 8.531599 2.491920 11.403741 4.346530 10.885527 0.000000 7.584572 6.204023 5.435673 7.797964 6.372717 3.947189 8.939943 6.199387 8.243554 3.441157 9.120447 3.446881 10.092252 2.182097 10.388432 2.182422 11.251558 1.095714 11.392333 6.000779 9.314231 4.340820 8.400839 4.347863 10.180014 2.516505 10.695558 2.514169 12.145595 0.000000 7.584775 6.203376 7.797820 5.435688 6.372257 8.939700 3.947218 8.243797 6.199915 10.091291 3.446901 9.121283 3.441137 11.250765 2.182492 10.389276 2.182021 11.392311 1.095714 9.314410 6.001063 10.178320 4.347914 8.402621 4.340737 12.144312 2.514375 10.697177 2.516335 12.379054 0.000000 C17H12O2 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 0 236.1806999999999 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,8,9,6,7,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s3;s4;s1s3;s1s4;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9558131 0.1887862 0.1636725 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= 9591 NPrTT= 49890 LenC2= 8366 LenP2D= 27500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.00D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -804.083526218008 -803.403444906366 0.680081311642 -804.091990181291 -0.688545274925 -804.359164094284 -0.267173912993 -804.364402060964 -0.005237966679 -804.378401364789 -0.013999303825 -804.379137925967 -0.000736561178 -804.379561564528 -0.000423638562 -804.379757368109 -0.000195803581 -804.379802581576 -0.000045213467 -804.379817745058 -0.000015163482 -804.379846369285 -0.000028624227 -804.379846630020 -0.000000260735 -804.379846970562 -0.000000340542 -804.379847104081 -0.000000133520 -804.379847128994 -0.000000024912 -804.379847131974 -0.000000002980 -804.379847132445 -0.000000000471 -804.379847132442 0.000000000003 -804.379847132467 -0.000000000025 -804.379847132 20 8.003332900460e+02 -4.356432425938e+03 1.509772035639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604941. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.01D-14 1.04D-09 XBig12= 6.69D+02 1.55D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.01D-14 1.04D-09 XBig12= 4.20D+02 5.26D+00. 93 vectors produced by pass 2 Test12= 1.01D-14 1.04D-09 XBig12= 3.16D+00 3.51D-01. 93 vectors produced by pass 3 Test12= 1.01D-14 1.04D-09 XBig12= 3.25D-03 5.57D-03. 79 vectors produced by pass 4 Test12= 1.01D-14 1.04D-09 XBig12= 7.71D-07 7.52D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.04D-09 XBig12= 4.47D-11 7.41D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.04D-09 XBig12= 5.32D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 468 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.063 0.001 194.500 0.003 14.799 93.793 477.067 0.001 519.552 0.011 32.394 165.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2001.900S 2018-04-25T05:11:45.000+02:00 -18.85969 -18.74152 -9.99224 -9.99032 -9.99031 -9.94115 -9.94113 -9.92686 -9.92684 -9.91265 -9.91264 -9.91057 -9.91055 -9.91014 -9.91012 -9.90741 -9.90738 -9.90486 -9.90480 -1.04442 -0.93765 -0.78821 -0.78770 -0.74958 -0.74803 -0.68691 -0.67747 -0.67724 -0.67328 -0.61662 -0.58618 -0.55431 -0.55300 -0.54067 -0.53258 -0.48662 -0.48655 -0.46990 -0.46513 -0.43067 -0.42473 -0.41732 -0.40955 -0.40093 -0.39652 -0.38916 -0.37622 -0.37519 -0.36358 -0.36196 -0.35423 -0.33712 -0.33271 -0.32318 -0.31105 -0.30737 -0.30494 -0.30244 -0.28107 -0.24966 -0.22992 -0.22877 -0.22056 -0.20757 -0.19867 -0.08883 -0.08374 -0.04758 -0.04020 -0.03865 -0.01277 0.04585 0.05485 0.09011 0.09316 0.09673 0.09793 0.10858 0.11155 0.13015 0.13134 0.13756 0.13986 0.15300 0.15703 0.15806 0.16218 0.17147 0.18773 0.19448 0.20704 0.21254 0.21262 0.21329 0.22606 0.23573 0.24933 0.25085 0.25242 0.25754 0.26656 0.27010 0.28330 0.28566 0.29446 0.31100 0.31321 0.32070 0.33004 0.33436 0.34094 0.34487 0.34856 0.35268 0.35883 0.36757 0.36825 0.37315 0.37371 0.37432 0.38693 0.39166 0.39394 0.40145 0.40196 0.40783 0.40855 0.41826 0.41876 0.42466 0.43064 0.44205 0.45533 0.45651 0.46489 0.49227 0.49261 0.49998 0.51028 0.51743 0.52761 0.53330 0.56240 0.56914 0.57711 0.57789 0.61221 0.62162 0.62515 0.62748 0.63539 0.65292 0.65851 0.67494 0.68760 0.71080 0.72559 0.75991 0.77618 0.80823 0.82691 0.84242 0.88046 0.88799 0.90496 0.91744 0.92478 0.92720 0.92951 0.93453 0.97464 0.97643 0.98816 1.00172 1.03753 1.04829 1.06460 1.08942 1.09620 1.12252 1.12639 1.16440 1.16940 1.18259 1.19585 1.24712 1.25200 1.27824 1.31154 1.32960 1.34447 1.48684 1.48904 1.68920 1.72182 22.25494 22.39564 22.45538 22.50555 22.55153 22.55235 22.56157 22.58515 22.60403 22.63221 22.65438 22.67276 22.67987 22.70200 22.71857 22.77360 22.77475 41.47524 41.57146 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.189392 -0.240296 0.168658 0.168715 0.034719 0.340125 0.340052 -0.311309 -0.311262 -0.411621 -0.362484 -0.362560 -0.411604 -0.230884 -0.240458 -0.240318 -0.230890 -0.237502 -0.237508 0.284619 0.284544 0.236003 0.276722 0.276558 0.235942 0.226890 0.228580 0.228579 0.226875 0.230258 0.230248 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 19 O O C C C C C C C C C C C C C C C C C -0.189392 -0.240296 0.168658 0.168715 0.034719 0.340125 0.340052 -0.026690 -0.026717 -0.175618 -0.085761 -0.086002 -0.175663 -0.003995 -0.011878 -0.011739 -0.004015 -0.007244 -0.007260 0.00000 9.04810119e-04 9.75401828e-01 -1.82187740e-01 2.97062699e+02 7.48684309e-04 1.94499652e+02 2.87620225e-03 1.47987887e+01 9.37928340e+01 -2.2238 -0.0008 -0.0005 -0.0004 0.5511 3.5713 32.3679 45.1222 63.0551 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3665 45.1208 63.0548 72.3833 103.3266 151.6642 164.0125 224.4144 277.6254 289.0370 322.5784 332.9127 378.6823 403.7940 405.3261 434.1066 472.0947 508.0796 534.0845 572.1344 592.9152 609.9734 615.7089 625.8533 664.4652 697.7715 698.2851 749.8239 767.3566 801.9593 803.9671 820.9200 846.1769 846.5961 862.5058 864.9769 919.3394 920.8631 941.2797 972.6035 972.6242 988.0438 988.6460 995.8351 995.8903 1025.0149 1031.4579 1056.9237 1063.1058 1087.0057 1089.5809 1174.4978 1174.5904 1197.0886 1198.2438 1225.0308 1294.6544 1306.8352 1315.4915 1322.1966 1336.4616 1363.0544 1376.2449 1377.5135 1433.6561 1434.3642 1481.1080 1485.4539 1534.4249 1546.8049 1579.8471 1584.6309 1608.7485 1610.6268 1611.6464 3120.0245 3120.0899 3131.3189 3131.3552 3144.8050 3144.8638 3162.0868 3162.2512 3191.0059 3191.2809 3197.2816 3202.1530 5.9345 3.6874 5.9415 5.1370 4.8719 4.6895 6.4312 6.0003 4.1178 5.6096 6.8013 5.5424 6.1502 2.8151 2.8526 4.3911 3.7828 4.4357 8.2965 3.6019 5.9507 7.0113 6.4312 6.5535 7.0449 1.7311 1.7647 2.2002 1.9461 5.8495 4.8412 4.9609 1.2528 1.2653 1.4478 1.3735 1.5037 1.4431 6.2778 1.3918 1.3882 5.0687 4.8329 1.3826 1.4076 2.9519 2.3557 3.2421 3.1235 1.6401 1.6517 1.0532 1.0523 1.1166 1.1197 4.8723 3.4501 1.7332 1.4185 1.3682 1.4275 2.7475 6.8396 6.4173 2.3028 2.3400 2.3307 2.3818 9.2737 6.4389 5.5715 6.1945 6.6692 6.0630 6.3309 1.0862 1.0862 1.0880 1.0880 1.0938 1.0938 1.0997 1.0997 1.0953 1.0952 1.0930 1.0970 0.0037 0.0044 0.0139 0.0159 0.0306 0.0636 0.1019 0.1780 0.1870 0.2761 0.4170 0.3619 0.5196 0.2704 0.2761 0.4875 0.4967 0.6746 1.3943 0.6947 1.2325 1.5370 1.4365 1.5124 1.8326 0.4966 0.5070 0.7288 0.6752 2.2165 1.8437 1.9698 0.5285 0.5343 0.6346 0.6054 0.7488 0.7210 3.2771 0.7757 0.7738 2.9154 2.7832 0.8078 0.8225 1.8273 1.4767 2.1339 2.0799 1.1418 1.1553 0.8560 0.8554 0.9427 0.9472 4.3081 3.4071 1.7440 1.4463 1.4092 1.5022 3.0076 7.6326 7.1745 2.7887 2.8365 3.0124 3.0966 12.8645 9.0768 8.1932 9.1646 10.1695 9.2667 9.6884 6.2299 6.2301 6.2852 6.2854 6.3735 6.3738 6.4785 6.4791 6.5709 6.5718 6.5833 6.6274 1.8119 0.0006 1.3567 1.8271 0.3737 2.3382 0.0742 0.3492 0.3724 0.2736 5.3644 0.7197 0.2310 0.1659 0.0143 0.0235 2.7350 16.5961 3.9479 3.3966 27.4866 9.3114 0.3537 0.0475 6.8656 16.5034 83.9644 91.6299 1.7371 6.7069 48.6653 5.7354 0.7721 4.1776 0.3099 39.6778 5.6936 0.0093 37.5941 1.3133 0.9339 0.0870 0.3635 0.2153 0.8111 29.6153 0.3932 12.8152 9.9393 0.0094 8.7971 0.3594 0.0077 11.8243 0.4098 147.0965 53.0954 50.6464 9.2933 15.3226 4.8232 1.0217 0.6136 1.3781 23.9315 0.5507 19.6253 2.3338 82.2535 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