Gaussian 09 GINC-KIMIK2033 CBGUSER 000090372 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 735.5928000000007 0 1 AuxInfo=1/0/N:25,26,17,19,18,20,21,22,13,15,14,16,23,24,11,12,5,6,1,3,2,4,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:32BrBrBrBrBrBrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s7;s8;s1s11;s2s12;s3s11;s4s12;s13;s14;s15;s16;s5s17s19;s6s18s20;s7s9;s8s10;s23;s24s25;s17;s18;s19;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14128.inp" -scrdir="/scratch/" chk=000090372.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 000090372 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 79 79 79 79 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 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 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 2 3 4 5 6 7 7 8 8 9 10 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 20 23 24 25 25 26 13 14 15 16 21 22 11 23 12 24 23 24 13 15 14 16 17 18 19 20 21 27 22 28 21 29 22 30 25 26 26 31 32 1.8965 1.8967 1.8964 1.8964 1.8901 1.8901 1.3655 1.3984 1.3973 1.3859 1.2213 1.2213 1.3949 1.3949 1.3793 1.3793 1.395 1.3949 1.3949 1.395 1.3947 1.0879 1.3947 1.088 1.3949 1.0879 1.3949 1.088 1.4811 1.4809 1.3378 1.0844 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 7 13 8 8 14 1 1 11 2 2 12 3 3 11 4 4 12 13 13 21 14 14 22 15 15 21 16 16 22 5 5 17 6 6 18 7 7 9 8 8 10 23 23 26 24 24 25 7 8 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 23 24 13 15 15 14 16 16 11 17 17 12 18 18 11 19 19 12 20 20 21 27 27 22 28 28 21 29 29 22 30 30 17 19 19 18 20 20 9 25 25 10 26 26 26 31 31 25 32 32 113.9053 112.7019 119.9946 120.0031 120.0023 118.8628 118.8575 122.2797 121.3621 118.6395 119.9984 122.494 118.6471 118.8588 121.3523 118.6566 119.9911 122.4957 118.651 118.8533 120.0035 120.1037 119.8928 120.009 120.1081 119.883 120.009 120.1106 119.8804 120.0025 120.115 119.8825 119.9766 120.0277 119.9958 119.976 120.0272 119.9968 126.376 108.1963 125.4277 127.5817 106.9921 125.4261 119.2958 118.0828 122.6214 119.3065 118.235 122.4585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 11 11 24 24 12 12 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 1 1 11 11 2 2 12 12 3 3 11 11 4 4 12 12 13 13 27 27 14 14 28 28 15 15 29 29 16 16 30 30 7 7 9 9 8 8 10 10 23 23 31 31 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 11 11 23 23 12 12 24 24 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 13 15 9 25 14 16 10 26 1 17 1 17 3 19 3 19 2 18 2 18 4 20 4 20 21 27 21 27 22 28 22 28 21 29 21 29 22 30 22 30 5 19 5 19 6 20 6 20 5 17 5 17 6 18 6 18 26 31 26 31 25 32 25 32 24 32 24 32 90.007 -89.962 -0.061 179.9981 90.0055 -89.9614 -0.0837 -179.9936 0.1081 -179.9567 -179.923 0.0123 -0.0856 179.9508 179.9455 -0.0182 0.1115 -179.962 -179.9227 0.0038 -0.0907 179.9589 179.9435 -0.0069 179.9247 -0.0491 -0.0123 -179.9861 179.9268 -0.0622 -0.0025 -179.9915 -179.9406 0.0345 0.0241 179.9991 -179.9435 0.0475 0.0088 179.9998 -179.9946 0.0182 -0.0207 179.9921 -179.994 0.0046 -0.005 179.9936 179.9887 -0.0241 0.0137 -179.9991 179.9908 -0.0077 -0.0002 -179.9988 179.8907 -0.0825 -0.051 179.9758 179.8705 -0.1189 -0.0419 179.9687 -179.9734 0.0156 -0.0015 179.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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= 13203 NPrTT= 64735 LenC2= 10581 LenP2D= 32685. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 278 RedAO= T EigKep= 4.91D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01017 0.01018 0.01282 0.01711 0.01728 0.01874 0.01981 0.01999 0.02083 0.02148 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02164 0.02191 0.02200 0.02212 0.02257 0.02269 0.02286 0.02404 0.02868 0.05148 0.09956 0.15401 0.16000 0.16000 0.16000 0.16004 0.16039 0.17157 0.18422 0.18426 0.18565 0.18733 0.18762 0.21786 0.22050 0.22232 0.23498 0.23499 0.23507 0.24807 0.24929 0.24991 0.24994 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25015 0.25031 0.25164 0.25671 0.27383 0.31493 0.34498 0.35049 0.35052 0.35055 0.35087 0.35449 0.35584 0.35899 0.42526 0.42645 0.42767 0.43257 0.46215 0.46464 0.46481 0.46491 0.46492 0.46570 0.47156 0.47866 0.48902 0.49876 0.53198 0.58416 0.87276 0.94854 RFO step: Lambda=-5.52093340D-07. 1 2 3 0.00177036 0.00000174 0.00000000 0.00000064 0.00000034 0.00000034 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 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 3.67606 3.67633 3.67604 3.67631 3.69294 3.69290 2.67171 2.70676 2.67073 2.70647 2.34958 2.34964 2.67349 2.67349 2.67358 2.67358 2.66409 2.66397 2.66410 2.66399 2.66442 2.06330 2.66443 2.06330 2.66442 2.06330 2.66444 2.06330 2.79925 2.79915 2.57219 2.06936 2.06935 2.06240 2.06340 2.10291 2.10314 2.07474 2.10315 2.10336 2.07429 2.08852 2.07983 2.11484 2.08823 2.07981 2.11513 2.08851 2.07985 2.11483 2.08823 2.07983 2.11512 2.06635 2.10264 2.11420 2.06633 2.10261 2.11425 2.06635 2.10263 2.11421 2.06633 2.10261 2.11425 2.07694 2.07697 2.12926 2.07699 2.07702 2.12917 2.15328 1.89056 2.23935 2.15321 1.89060 2.23937 2.10642 2.05631 2.12045 2.10636 2.05637 2.12046 1.60868 -1.60801 0.00186 3.14121 1.60862 -1.60813 0.00067 -3.14059 -0.06937 3.06967 -3.13706 0.00197 0.06935 -3.06967 3.13703 -0.00198 -0.06955 3.06922 -3.13722 0.00155 0.06951 -3.06921 3.13718 -0.00155 3.13834 -0.00348 -0.00071 3.14066 3.13826 -0.00350 -0.00052 3.14091 -3.13830 0.00349 0.00073 -3.14066 -3.13821 0.00353 0.00052 -3.14092 -3.14009 -0.00059 0.00173 3.14123 -3.13991 -0.00054 0.00185 3.14121 3.14008 0.00058 -0.00171 -3.14121 3.13991 0.00054 -0.00184 -3.14120 -3.14106 0.00103 -0.00186 3.14023 3.14076 -0.00035 -0.00048 -3.14159 -3.14076 0.00033 0.00031 3.14140 0.00005 0.00002 0.00005 0.00002 0.00000 0.00000 0.00011 -0.00004 0.00033 0.00002 0.00009 0.00005 0.00007 0.00006 0.00006 0.00005 0.00001 0.00004 0.00001 0.00004 0.00007 0.00002 0.00007 0.00002 0.00007 0.00002 0.00007 0.00002 0.00004 0.00007 0.00004 0.00001 0.00001 0.00015 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00003 0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00001 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00006 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 -0.00008 0.00008 0.00007 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00007 -0.00012 0.00007 -0.00012 -0.00009 -0.00007 0.00002 -0.00041 0.00070 -0.00082 0.00011 0.00020 0.00006 0.00006 -0.00004 -0.00004 0.00001 0.00008 0.00000 0.00008 0.00009 0.00005 0.00008 0.00005 0.00008 0.00005 0.00008 0.00005 0.00011 0.00025 -0.00002 0.00004 0.00005 0.00036 -0.00002 0.00000 -0.00004 0.00002 -0.00018 -0.00021 0.00037 -0.00001 0.00005 -0.00004 0.00020 0.00007 -0.00027 -0.00001 0.00005 -0.00005 0.00020 0.00007 -0.00027 0.00011 -0.00007 -0.00003 0.00013 -0.00006 -0.00006 0.00011 -0.00007 -0.00004 0.00013 -0.00006 -0.00006 0.00008 0.00007 -0.00015 0.00005 0.00005 -0.00009 0.00005 0.00008 -0.00013 0.00020 0.00023 -0.00042 -0.00005 0.00006 -0.00001 -0.00007 0.00007 0.00001 0.00009 -0.00011 -0.00122 0.00113 0.00011 -0.00010 -0.00015 -0.00009 -0.00006 -0.00009 0.00014 0.00011 0.00004 0.00009 -0.00016 -0.00011 0.00004 0.00001 0.00027 0.00024 -0.00004 -0.00001 -0.00027 -0.00024 -0.00004 -0.00004 -0.00002 -0.00002 -0.00009 -0.00007 -0.00006 -0.00004 0.00006 0.00006 0.00001 0.00001 0.00009 0.00007 0.00006 0.00004 -0.00011 -0.00009 -0.00011 -0.00009 -0.00013 -0.00012 -0.00015 -0.00014 0.00012 0.00009 0.00011 0.00009 0.00013 0.00012 0.00015 0.00014 -0.00116 -0.00131 0.00134 0.00119 0.00006 -0.00007 0.00012 -0.00002 -0.00024 -0.00010 -0.00009 0.00005 0.00011 0.00010 0.00011 0.00010 -0.00004 -0.00004 0.00013 0.00015 0.00018 0.00051 0.00000 -0.00009 0.00005 0.00005 0.00008 0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00005 0.00000 0.00005 0.00000 0.00005 0.00000 0.00003 0.00001 0.00005 -0.00001 -0.00002 0.00027 0.00004 0.00001 0.00003 -0.00006 0.00002 0.00004 -0.00008 -0.00008 0.00006 0.00002 -0.00007 0.00005 0.00002 -0.00009 0.00007 0.00002 -0.00008 0.00005 0.00002 0.00006 -0.00005 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00005 -0.00002 0.00006 -0.00004 -0.00002 0.00005 0.00006 -0.00011 0.00005 0.00005 -0.00010 0.00000 -0.00013 0.00013 -0.00006 -0.00022 0.00028 -0.00002 -0.00013 0.00015 0.00004 -0.00017 0.00013 0.00014 -0.00017 0.00011 0.00028 0.00012 -0.00015 0.00052 -0.00021 0.00005 -0.00051 0.00035 -0.00021 -0.00005 0.00052 -0.00035 0.00021 0.00002 -0.00020 0.00027 0.00005 -0.00001 0.00020 -0.00026 -0.00005 -0.00041 -0.00007 0.00015 0.00049 -0.00020 0.00001 0.00001 0.00023 0.00040 0.00007 -0.00016 -0.00050 0.00019 -0.00002 -0.00001 -0.00023 0.00032 -0.00009 -0.00003 -0.00044 0.00015 -0.00008 -0.00007 -0.00030 -0.00032 0.00010 0.00003 0.00044 -0.00015 0.00008 0.00007 0.00030 -0.00022 -0.00013 -0.00004 0.00005 0.00026 0.00035 -0.00052 -0.00043 0.00016 0.00006 0.00007 -0.00003 0.00018 -0.00002 0.00018 -0.00002 -0.00012 -0.00010 0.00015 -0.00027 0.00088 -0.00031 0.00011 0.00011 0.00011 0.00011 0.00004 0.00004 0.00000 0.00008 0.00000 0.00008 0.00013 0.00005 0.00013 0.00005 0.00013 0.00005 0.00013 0.00005 0.00014 0.00026 0.00003 0.00003 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-0.00002 0.00002 3.67624 3.67632 3.67622 3.67629 3.69282 3.69279 2.67186 2.70650 2.67161 2.70617 2.34969 2.34975 2.67360 2.67360 2.67362 2.67362 2.66408 2.66405 2.66410 2.66407 2.66456 2.06335 2.66457 2.06335 2.66456 2.06336 2.66457 2.06335 2.79939 2.79941 2.57222 2.06939 2.06939 2.06303 2.06342 2.10292 2.10314 2.07470 2.10298 2.10320 2.07459 2.08843 2.07994 2.11481 2.08836 2.07993 2.11489 2.08842 2.07996 2.11480 2.08835 2.07996 2.11488 2.06652 2.10252 2.11415 2.06652 2.10251 2.11416 2.06652 2.10251 2.11415 2.06652 2.10250 2.11417 2.07707 2.07710 2.12901 2.07709 2.07712 2.12898 2.15332 1.89051 2.23935 2.15335 1.89060 2.23923 2.10635 2.05624 2.12059 2.10632 2.05626 2.12060 1.60891 -1.60830 0.00075 -3.14057 1.60884 -1.60837 0.00104 -3.14090 -0.06938 3.06907 -3.13657 0.00187 0.06934 -3.06906 3.13653 -0.00187 -0.06949 3.06903 -3.13669 0.00184 0.06946 -3.06902 3.13665 -0.00184 3.13788 -0.00359 -0.00058 3.14113 3.13796 -0.00356 -0.00057 3.14109 -3.13784 0.00362 0.00058 -3.14115 -3.13793 0.00358 0.00057 -3.14111 -3.13988 -0.00077 0.00159 3.14070 -3.13989 -0.00074 0.00163 3.14078 3.13988 0.00077 -0.00157 -3.14068 3.13989 0.00074 -0.00162 -3.14076 3.14075 -0.00041 -0.00056 3.14147 3.14107 -0.00008 -0.00089 3.14114 -3.14084 0.00029 0.00029 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000042 0.005899 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.844454e-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 2 3 4 5 6 7 7 8 8 9 10 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 20 23 24 25 25 26 13 14 15 16 21 22 11 23 12 24 23 24 13 15 14 16 17 18 19 20 21 27 22 28 21 29 22 30 25 26 26 31 32 1.9453 1.9454 1.9453 1.9454 1.9542 1.9542 1.4138 1.4324 1.4133 1.4322 1.2433 1.2434 1.4147 1.4147 1.4148 1.4148 1.4098 1.4097 1.4098 1.4097 1.41 1.0919 1.41 1.0919 1.41 1.0919 1.41 1.0919 1.4813 1.4812 1.3611 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 7 7 13 8 8 14 1 1 11 2 2 12 3 3 11 4 4 12 13 13 21 14 14 22 15 15 21 16 16 22 5 5 17 6 6 18 7 7 9 8 8 10 23 23 26 24 24 25 7 8 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 23 24 13 15 15 14 16 16 11 17 17 12 18 18 11 19 19 12 20 20 21 27 27 22 28 28 21 29 29 22 30 30 17 19 19 18 20 20 9 25 25 10 26 26 26 31 31 25 32 32 118.1669 118.2243 120.4877 120.5011 118.8741 120.5014 120.5136 118.8479 119.6632 119.1654 121.1712 119.647 119.1645 121.1882 119.6627 119.1664 121.1707 119.6465 119.1656 121.1876 118.393 120.4721 121.1349 118.3918 120.4708 121.1374 118.393 120.4719 121.1351 118.3919 120.4706 121.1375 119.0002 119.0018 121.9979 119.0029 119.0045 121.9925 123.3736 108.3212 128.3051 123.3699 108.3234 128.3067 120.689 117.8182 121.4929 120.6854 117.8212 121.4934 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 11 11 24 24 12 12 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 1 1 11 11 2 2 12 12 3 3 11 11 4 4 12 12 13 13 27 27 14 14 28 28 15 15 29 29 16 16 30 30 7 7 9 9 8 8 10 10 23 23 31 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 11 11 23 23 12 12 24 24 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 13 15 9 25 14 16 10 26 1 17 1 17 3 19 3 19 2 18 2 18 4 20 4 20 21 27 21 27 22 28 22 28 21 29 21 29 22 30 22 30 5 19 5 19 6 20 6 20 5 17 5 17 6 18 6 18 26 31 26 31 25 32 25 32 24 32 24 92.1707 -92.1324 0.1068 -180.0221 92.1671 -92.1392 0.0382 -179.9428 -3.9744 175.879 -179.7405 0.1128 3.9733 -175.8789 179.7388 -0.1134 -3.9847 175.8533 -179.7493 0.0887 3.9828 -175.8529 179.747 -0.0887 179.8134 -0.1995 -0.0407 179.9464 179.8088 -0.2006 -0.03 179.9606 -179.8112 0.2002 0.0418 -179.9468 -179.8064 0.2021 0.0301 -179.9615 -179.9138 -0.0338 0.0991 179.9791 -179.9034 -0.0312 0.1061 179.9783 179.9133 0.0333 -0.0982 -179.9782 179.9033 0.0311 -0.1052 -179.9774 180.0305 0.059 -0.1067 179.9218 179.952 -0.0202 -0.0277 180.0001 -179.9524 0.0187 0.018 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 0 735.5928000000007 AuxInfo=1/0/N:25,26,17,19,18,20,21,22,13,15,14,16,23,24,11,12,5,6,1,3,2,4,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:32BrBrBrBrBrBrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s7;s8;s1s11;s2s12;s3s11;s4s12;s13;s14;s15;s16;s5s17s19;s6s18s20;s7s9;s8s10;s23;s24s25;s17;s18;s19;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.871692 0.000000 5.744706 9.749565 0.000000 9.749907 5.744806 7.883337 0.000000 5.672015 12.799070 5.673107 12.805215 0.000000 12.799572 5.672137 12.805435 5.673178 17.236545 0.000000 3.095512 7.425889 3.095363 7.431427 6.045403 11.368576 0.000000 7.425975 3.095619 7.431021 3.095367 11.368063 6.045511 5.871451 0.000000 3.869838 6.737672 3.869522 6.737985 6.445067 10.947758 2.339435 4.960673 0.000000 6.766453 3.860657 6.766597 3.860869 10.979643 6.415641 4.992241 2.340276 5.099566 0.000000 2.880276 8.561871 2.880011 8.567455 4.679896 12.679598 1.365508 7.035001 2.689188 6.335120 0.000000 8.589228 2.882813 8.594437 2.882583 12.709814 4.648260 7.063043 1.397251 6.334660 2.689245 8.289740 0.000000 1.896526 8.860967 4.180278 9.617646 4.161365 13.406574 2.390527 7.748499 3.320519 7.127294 1.394857 9.011854 0.000000 8.861260 1.896664 9.617543 4.180336 13.406334 4.161307 7.748728 2.390694 7.096036 3.301261 8.982844 1.379309 9.549470 0.000000 4.180522 9.614425 1.896370 8.869089 4.161969 13.409105 2.390641 7.750768 3.320693 7.127519 1.394871 9.014158 2.416003 9.852604 0.000000 9.614685 4.180590 8.868994 1.896384 13.408815 4.162057 7.751042 2.390632 7.096169 3.301595 8.985142 1.379313 9.852597 2.416003 9.554111 0.000000 2.842347 10.142029 4.685860 10.810079 2.855138 14.755856 3.662803 9.009515 4.314506 8.493107 2.416066 10.307471 1.394998 10.866337 2.789805 11.133937 0.000000 10.142345 2.842488 10.809983 4.685800 14.755611 2.855143 9.009761 3.662834 8.461521 4.289364 10.277838 2.388603 10.866347 1.394884 11.133949 2.789733 12.200579 0.000000 4.685832 10.806365 2.842395 10.149782 2.856008 14.758049 3.662759 9.011335 4.314472 8.493191 2.415932 10.309362 2.789626 11.133536 1.394931 10.870592 2.415803 12.439379 0.000000 10.806842 4.686026 10.149895 2.842391 14.757960 2.856066 9.011823 3.662867 8.461728 4.289645 10.279925 2.388645 11.133738 2.789680 10.870802 1.395008 12.439577 2.415803 12.204710 0.000000 4.154346 11.044961 4.154542 11.050722 1.890081 15.387241 4.155323 9.578859 4.733948 9.099488 2.789815 10.898588 2.415990 11.595653 2.416166 11.597988 1.394698 12.929987 1.394890 12.932171 0.000000 11.045333 4.154471 11.050743 4.154534 15.387077 1.890129 9.579213 4.155382 9.067586 4.706431 10.868626 2.758131 11.595744 2.415925 11.598101 2.416175 12.930077 1.394660 12.932078 1.394915 13.549015 0.000000 3.585262 6.462790 3.584137 6.464901 6.734048 10.502656 1.398436 4.731141 1.221275 4.328152 2.316863 6.017643 3.163629 6.754707 3.163365 6.755611 4.391898 8.073384 4.391564 8.074222 4.891607 8.658139 0.000000 6.489731 3.570229 6.491288 3.568998 10.533693 6.702952 4.759911 1.385879 4.327964 1.221320 6.017811 2.316817 6.784476 3.137401 6.785312 3.136955 8.103828 4.362830 8.104407 4.362567 8.688986 4.860968 3.800228 0.000000 4.443074 5.352931 4.442273 5.354613 8.164161 9.097725 2.332954 3.558861 2.404585 2.848875 3.588819 4.730288 4.424439 5.461608 4.424318 5.462395 5.741758 6.728385 5.741540 6.729093 6.297840 7.279927 1.481053 2.433613 0.000000 5.376515 4.420196 5.377665 4.419472 9.128366 8.132668 3.583736 2.305087 2.848783 2.404504 4.730325 3.588644 5.489742 4.394982 5.490457 4.394744 6.757849 5.711224 6.758296 5.711119 7.310108 6.266490 2.433580 1.480939 1.337814 0.000000 2.940022 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-0.06755 0.26782 1.17440 0.81391 0.73929 0.72522 0.91431 0.82365 0.84350 0.12985 -0.05872 0.27078 1.17437 0.81391 0.73772 0.72791 0.91540 0.83110 0.84500 0.12935 -0.06776 0.26783 1.17433 0.81400 0.75478 0.49866 0.89747 0.94691 0.79623 -0.02816 0.10677 0.17217 1.17433 0.81400 0.75490 0.49991 0.89796 0.94724 0.79475 -0.03051 0.11019 0.17120 1.17433 0.81400 0.75476 0.49881 0.89757 0.94680 0.79621 -0.02769 0.10664 0.17196 1.17433 0.81400 0.75488 0.50016 0.89798 0.94709 0.79468 -0.02990 0.11013 0.17103 1.17442 0.81401 0.74565 0.66976 0.80108 0.95129 0.82277 -0.04391 0.08357 0.24558 1.17442 0.81401 0.74552 0.66914 0.80193 0.95101 0.82255 -0.04421 0.09148 0.24565 1.17457 0.81394 0.80719 0.22345 0.89250 0.74242 0.84039 0.08584 0.15202 0.05531 1.17454 0.81395 0.80655 0.21596 0.89620 0.74449 0.84362 0.08679 0.15234 0.05540 1.17440 0.81396 0.76559 0.53999 0.90325 0.73068 0.98099 0.01839 0.20637 0.11603 1.17441 0.81395 0.76603 0.54242 0.90579 0.72721 0.98049 0.01950 0.20518 0.11556 0.51101 0.21387 0.51108 0.21323 0.51101 0.21396 0.51107 0.21330 0.50839 0.19870 0.50834 0.19886 0.3255 0.0001 -0.0469 0.3288 -183.6158 -191.4484 -212.9286 0.0030 -2.8456 -0.0006 12.3818 4.5492 -16.9310 0.0030 -2.8456 -0.0006 12.5892 0.2392 0.0897 2.8734 0.1064 -0.4961 0.7350 0.0724 -0.3161 -0.1537 -31130.9645 -3370.3718 -749.3477 0.0837 117.7812 0.0878 -0.0249 -163.5069 -0.0245 -5733.1322 -5730.5142 -739.7287 -0.0216 -33.0414 0.0181 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 0 735.5928000000007 AuxInfo=1/0/N:25,26,17,19,18,20,21,22,13,15,14,16,23,24,11,12,5,6,1,3,2,4,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:32BrBrBrBrBrBrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s7;s8;s1s11;s2s12;s3s11;s4s12;s13;s14;s15;s16;s5s17s19;s6s18s20;s7s9;s8s10;s23;s24s25;s17;s18;s19;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.079833 0.000000 5.813352 9.954211 0.000000 9.957773 5.813256 8.085231 0.000000 5.795132 13.253485 5.795177 13.259511 0.000000 13.256250 5.795227 13.259597 5.795273 17.876077 0.000000 3.132144 7.594184 3.132433 7.598213 6.178541 11.814149 0.000000 7.596517 3.131981 7.595865 3.132238 11.812644 6.178276 5.991985 0.000000 3.942122 6.915305 3.938371 6.919517 6.794903 11.287573 2.357304 5.119903 0.000000 6.917465 3.941323 6.917767 3.939707 11.287476 6.797245 5.119844 2.357156 5.256937 0.000000 2.917135 8.805550 2.917121 8.810265 4.766876 13.175736 1.413807 7.244409 2.791455 6.523317 0.000000 8.807598 2.917076 8.808284 2.917059 13.174273 4.767157 7.244472 1.413288 6.522999 2.792164 8.547291 0.000000 1.945288 9.156270 4.236472 9.904302 4.226836 13.934973 2.455597 8.012333 3.487933 7.343764 1.414747 9.316488 0.000000 9.157903 1.945432 9.902169 4.236344 13.933449 4.226779 8.011902 2.455358 7.342978 3.488509 9.316144 1.414798 9.929462 0.000000 4.236487 9.899701 1.945278 9.161618 4.226862 13.936309 2.455763 8.012073 3.486150 7.343888 1.414749 9.316760 2.436397 10.224458 0.000000 9.902651 4.236360 9.160997 1.945421 13.935851 4.226805 8.013500 2.455508 7.344646 3.487733 9.318009 1.414798 10.225910 2.436155 9.931953 0.000000 2.905949 10.492537 4.773064 11.160099 2.911804 15.319038 3.749733 9.341820 4.565417 8.738193 2.460414 10.669873 1.409773 11.297402 2.827794 11.562382 0.000000 10.494340 2.906019 11.158610 4.773050 15.317895 2.911827 9.341881 3.749457 8.737526 4.566696 10.669984 2.460613 11.297739 1.409713 11.561448 2.827637 12.674766 0.000000 4.773068 11.155009 2.905962 10.498288 2.911829 15.320275 3.749848 9.341598 4.564038 8.738306 2.460417 10.670118 2.827789 11.560698 1.409783 11.300021 2.466319 12.913251 0.000000 11.158050 4.773053 10.498143 2.906032 15.320115 2.911852 9.343275 3.749561 8.738953 4.566099 10.671640 2.460614 11.562350 2.827630 11.300377 1.409723 12.914417 2.466266 12.677513 0.000000 4.219940 11.398620 4.219947 11.404238 1.954220 15.944170 4.224639 9.916960 4.993528 9.333999 2.812657 11.263038 2.421943 12.026194 2.421951 12.028426 1.409952 13.402122 1.409953 13.404157 0.000000 11.401207 4.220023 11.403712 4.220032 15.943749 1.954197 9.918066 4.224408 9.334073 4.995506 11.264093 2.812961 12.027397 2.421881 12.028393 2.421892 13.402917 1.409958 13.403829 1.409960 14.017967 0.000000 3.663611 6.593995 3.663325 6.598690 7.023213 10.854763 1.432356 4.824217 1.243342 4.432194 2.441789 6.159320 3.328766 6.968269 3.328636 6.970132 4.608075 8.337237 4.607983 8.338821 5.103846 8.920541 0.000000 6.596757 3.663554 6.596160 3.663418 10.853934 7.024265 4.824240 1.432204 4.432211 1.243376 6.159453 2.441945 6.969073 3.329203 6.968838 3.329140 8.337676 4.608772 8.337483 4.608730 8.919926 5.104743 3.839965 0.000000 4.512544 5.487416 4.511937 5.490226 8.409297 9.486519 2.362163 3.646667 2.454259 2.953040 3.690171 4.882380 4.561668 5.691300 4.561420 5.692434 5.918210 7.020144 5.918022 7.021081 6.466044 7.574461 1.481301 2.470753 0.000000 5.489699 4.511069 5.488170 4.513042 9.485374 8.409777 3.646837 2.362030 2.953117 2.454255 4.882451 3.689929 5.691838 4.561232 5.691221 4.562052 7.020213 5.918029 7.019711 5.918675 7.573605 6.466412 2.470844 1.481247 1.361142 0.000000 3.008436 10.909969 5.864915 12.020786 3.022865 15.954754 4.630012 10.022448 5.336142 9.449008 3.449075 11.338269 2.177334 11.866490 3.919647 12.308048 1.091852 13.241320 3.456213 13.643282 2.184508 14.049900 5.424989 9.048610 6.692438 7.751039 0.000000 10.911254 3.008432 12.019029 5.864899 15.953328 3.022967 10.022034 4.629696 9.447864 5.337219 11.337963 3.449211 11.866385 2.177265 12.306787 3.919488 13.240937 1.091851 13.641820 3.456195 14.048780 2.184538 9.047607 5.425637 7.750555 6.691992 13.740463 0.000000 5.864920 12.015814 3.008458 10.916024 3.022911 15.956852 4.630175 10.022085 5.334061 9.449192 3.449078 11.338678 3.919642 12.306634 2.177340 11.869466 3.456215 13.642599 1.091853 13.244662 2.184511 14.051437 5.424852 9.048295 6.692144 7.750236 4.360050 14.417073 0.000000 12.019223 5.864903 10.916496 3.008456 15.957097 3.023012 10.024333 4.629843 9.450195 5.336322 11.340720 3.449212 12.308743 3.919480 11.870353 2.177271 13.644192 3.456196 13.245153 1.091851 14.052212 2.184542 9.050187 5.425577 7.752057 6.693003 14.418920 4.360093 13.745419 0.000000 4.658517 5.720742 4.659267 5.722880 8.648930 9.480359 2.473716 4.088242 3.378474 2.699095 3.887447 5.128426 4.763493 5.870844 4.763809 5.871709 6.138090 7.112895 6.138346 7.113624 6.696041 7.636110 2.215260 2.710527 1.095058 2.146892 6.908983 7.815893 6.909382 7.817069 0.000000 5.723000 4.657151 5.720623 4.659969 9.478417 8.648501 4.088474 2.473696 2.699231 3.378496 5.128268 3.886895 5.871136 4.762770 5.870161 4.763934 7.112507 6.137364 7.111694 6.138285 7.634658 6.695685 2.710642 2.215244 2.146895 1.095055 7.815899 6.907991 7.814595 6.909436 3.124723 0.000000 0.1654676 0.0216930 0.0195102 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= 261 261 261 261 261 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 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= 13203 NPrTT= 64735 LenC2= 10364 LenP2D= 31942. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 278 RedAO= T EigKep= 5.74D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 258 258 258 258 258 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -992.829000114804 -992.650791785358 0.178208329446 -993.087520619022 -0.436728833664 -993.153020853848 -0.065500234826 -993.233476804518 -0.080455950670 -993.241537706516 -0.008060901999 -993.242152714700 -0.000615008184 -993.242205523085 -0.000052808385 -993.242207951605 -0.000002428520 -993.242209152197 -0.000001200593 -993.242209262297 -0.000000110099 -993.242209278314 -0.000000016017 -993.242209280511 -0.000000002197 -993.242209280991 -0.000000000480 -993.242209281079 -0.000000000089 -993.242209281058 0.000000000022 -993.242209281 16 9.371773790142e+02 -5.982630605378e+03 2.204421702701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114853. IVT= 253802 IEndB= 253802 NGot= 939524096 MDV= 187267924 LenX= 187267924 LenY= 187190199 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.28044065e-01 2.12184358e-05 -1.84426391e-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 32 35 35 35 35 35 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.010245730 -0.014870544 0.002915341 -0.010075887 -0.013557591 -0.002899106 0.010226422 0.014941983 0.002963475 -0.010094846 0.013667686 -0.002952603 -0.021816175 0.000030695 -0.006571334 0.021709521 0.000028936 0.006531852 0.018642293 0.000045881 0.012710790 0.004933631 0.000031006 -0.009545442 -0.017745519 0.000055915 -0.032028532 0.018943433 0.000064868 0.032891381 -0.017755383 -0.000061737 0.000223651 -0.018184147 -0.000020972 -0.011705288 -0.011125387 0.001919732 -0.002132776 0.019346898 -0.006856651 0.004456463 -0.011098425 -0.002001989 -0.002165016 0.019529095 0.006753352 0.004514815 -0.008791580 -0.013909707 -0.002055802 0.010303443 -0.015537348 0.002603235 -0.009016783 0.013818566 -0.002074795 0.010407267 0.015347800 0.002584078 0.012687596 0.000084844 0.003638150 -0.012482355 0.000154865 -0.003610498 0.038853914 -0.000078220 0.023627317 -0.044421911 -0.000121944 -0.023959414 -0.019565721 0.000013468 0.004426165 0.015673124 0.000067675 -0.002743651 -0.000948913 -0.003525960 -0.000252910 0.001113891 -0.003443115 0.000299680 -0.000946883 0.003524896 -0.000237393 0.001116120 0.003433761 0.000286913 0.001830843 0.000003087 0.006724209 -0.001493301 -0.000003239 -0.006462956 0.044421911 0.012354542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.265855859896 -993.265888503930 -0.000032644034 -993.265884431241 0.000004072690 -993.265889068214 -0.000004636974 -993.265889138879 -0.000000070665 -993.265889180326 -0.000000041447 -993.265889181717 -0.000000001391 -993.265889181900 -0.000000000182 -993.265889181943 -0.000000000043 -993.265889181952 -0.000000000010 -993.265889182 10 9.356698056299e+02 -5.892327472568e+03 2.160175851498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114853. IVT= 253802 IEndB= 253802 NGot= 939524096 MDV= 187267924 LenX= 187267924 LenY= 187190199 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.847987 -18.847971 -18.799953 -18.799948 -10.069456 -10.069426 -10.017204 -10.017181 -10.001921 -10.001912 -10.001901 -10.001892 -9.998437 -9.998435 -9.968589 -9.968091 -9.958000 -9.957996 -9.957985 -9.957980 -1.050179 -1.049680 -0.979910 -0.979729 -0.849104 -0.848972 -0.798530 -0.798495 -0.794631 -0.793489 -0.777841 -0.754924 -0.754304 -0.721119 -0.706270 -0.704639 -0.704634 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21592 0.79291 1.28032 1.01237 1.35956 0.43952 0.23883 0.53352 0.01785 0.01624 0.01732 1.21592 0.79288 1.28004 1.01260 1.35959 0.43934 0.23906 0.53362 0.01784 0.01624 0.01733 1.21592 0.79292 1.28056 1.01199 1.35970 0.43969 0.23856 0.53360 0.01786 0.01623 0.01734 1.21592 0.79289 1.28067 1.01185 1.35972 0.43981 0.23849 0.53370 0.01786 0.01622 0.01734 1.21568 0.78868 0.93173 1.38097 1.34248 0.17257 0.53105 0.53144 0.00833 0.02361 0.01667 1.21568 0.78869 0.93146 1.38097 1.34275 0.17233 0.53104 0.53167 0.00833 0.02361 0.01667 1.13237 0.85926 0.94800 0.91487 0.97693 1.28373 1.16683 0.17313 0.46618 0.36686 1.13237 0.85927 0.94791 0.91466 0.97713 1.28377 1.16703 0.17290 0.46616 0.36690 1.13256 0.85908 0.98245 0.85495 1.29636 1.00689 1.06406 0.41367 0.35737 0.20590 1.13256 0.85908 0.98245 0.85496 1.29637 1.00688 1.06403 0.41368 0.35736 0.20590 1.17434 0.81398 0.76483 0.28635 0.76724 0.92884 0.86003 0.01065 -0.37076 0.14835 1.17434 0.81398 0.76484 0.28592 0.76734 0.92885 0.86013 0.01055 -0.37063 0.14839 1.17449 0.81393 0.74161 0.73086 0.90150 0.80508 0.83085 0.10354 -0.03468 0.27189 1.17449 0.81393 0.74162 0.73086 0.90149 0.80504 0.83082 0.10345 -0.03451 0.27197 1.17449 0.81393 0.74159 0.73099 0.90157 0.80498 0.83087 0.10357 -0.03476 0.27189 1.17449 0.81393 0.74162 0.73086 0.90168 0.80482 0.83085 0.10351 -0.03462 0.27198 1.17436 0.81404 0.75576 0.51393 0.89229 0.94248 0.78931 -0.01951 0.10218 0.18937 1.17436 0.81404 0.75576 0.51391 0.89232 0.94253 0.78928 -0.01972 0.10227 0.18949 1.17436 0.81404 0.75576 0.51395 0.89233 0.94242 0.78933 -0.01929 0.10191 0.18945 1.17436 0.81404 0.75576 0.51392 0.89242 0.94240 0.78929 -0.01929 0.10179 0.18957 1.17452 0.81402 0.74804 0.67576 0.77226 0.93961 0.81515 -0.00976 0.04120 0.25565 1.17452 0.81402 0.74803 0.67580 0.77223 0.93960 0.81519 -0.00994 0.04121 0.25583 1.17466 0.81394 0.80862 0.24868 0.87039 0.73518 0.83292 0.09034 0.15661 0.05045 1.17466 0.81394 0.80863 0.24859 0.87038 0.73521 0.83293 0.09039 0.15660 0.05048 1.17443 0.81400 0.76606 0.54283 0.89622 0.72574 0.97365 0.00567 0.20779 0.10975 1.17443 0.81400 0.76606 0.54278 0.89622 0.72578 0.97364 0.00567 0.20780 0.10977 0.50733 0.21311 0.50733 0.21311 0.50733 0.21311 0.50733 0.21311 0.50288 0.20785 0.50288 0.20784 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 Br Br Br Br Br Br O O O O C C C C C C C C C C C C C C C C H H H H H H 0.075636 0.075528 0.075623 0.075542 0.056795 0.056804 -0.288175 -0.288104 -0.173283 -0.173282 0.616138 0.616287 -0.339070 -0.339168 -0.339118 -0.339120 -0.154224 -0.154235 -0.154266 -0.154264 -0.226453 -0.226482 0.218204 0.218201 -0.216141 -0.216160 0.279556 0.279563 0.279553 0.279558 0.289275 0.289282 0.00000 -4.53499113e-04 -1.10714919e-03 -8.52901872e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0012 -0.0028 -0.0022 0.0037 -185.2659 -192.8298 -214.9183 0.0022 -3.5591 -0.0007 12.4055 4.8415 -17.2470 0.0022 -3.5591 -0.0007 0.0487 0.0738 0.0094 -0.0355 0.0166 -0.0780 -0.0208 0.0120 0.0118 0.0355 -33638.6796 -3471.7905 -642.7637 -0.4461 81.1370 -0.5360 0.1008 -150.7680 0.1201 -6143.4323 -6195.9470 -742.9143 0.0187 -24.4991 -0.2106 0 -993.2658892 3.072E-9 7.071E-5 9.2231647,3.5995462,-12.8227108,0.0016081,-2.6461387,-0.000515 C01 [X(C16H6Br6O4)] -0.0004535 -0.0011071 -0.0008529 @ 0.000035334 -0.000035674 0.000016242 -0.000013257 -0.000017211 -0.000011219 0.000033890 0.000034660 0.000018064 -0.000013713 0.000016414 -0.000011326 -0.000001343 0.000000727 0.000005903 0.000003035 0.000000130 -0.000002107 0.000108213 -0.000064538 -0.000069525 -0.000299708 0.000004812 -0.000107308 -0.000029063 -0.000110495 -0.000084755 0.000015012 0.000005453 0.000047609 -0.000022782 -0.000008836 0.000028869 0.000322195 0.000001048 0.000111694 -0.000074092 -0.000042088 -0.000029577 -0.000028808 -0.000093655 -0.000011475 -0.000061140 0.000041886 -0.000031463 -0.000029883 0.000093256 -0.000011527 0.000064691 0.000011089 0.000018464 -0.000037367 0.000020962 -0.000007157 0.000066152 -0.000015230 0.000022069 -0.000037452 -0.000023770 -0.000007669 -0.000139770 0.000000772 -0.000039174 0.000132409 0.000001553 0.000030626 0.000001627 0.000287395 0.000118865 0.000031707 -0.000002146 0.000001927 0.000033244 -0.000101528 0.000055698 -0.000065641 -0.000006425 -0.000058581 -0.000007077 -0.000018420 0.000015344 0.000008860 -0.000017158 -0.000011497 -0.000006273 0.000018812 0.000014861 0.000008625 0.000017276 -0.000011437 -0.000018293 0.000001232 0.000014084 0.000020667 -0.000000304 -0.000014521 735.5928000000007 AuxInfo=1/0/N:25,26,17,19,18,20,21,22,13,15,14,16,23,24,11,12,5,6,1,3,2,4,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:32BrBrBrBrBrBrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s7;s8;s1s11;s2s12;s3s11;s4s12;s13;s14;s15;s16;s5s17s19;s6s18s20;s7s9;s8s10;s23;s24s25;s17;s18;s19;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000090372 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H6Br6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 735.5928000000007 0 1 AuxInfo=1/0/N:25,26,17,19,18,20,21,22,13,15,14,16,23,24,11,12,5,6,1,3,2,4,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:32BrBrBrBrBrBrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s7;s8;s1s11;s2s12;s3s11;s4s12;s13;s14;s15;s16;s5s17s19;s6s18s20;s7s9;s8s10;s23;s24s25;s17;s18;s19;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14658.inp" -scrdir="/scratch/" chk=000090372-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 000090372 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 79 79 79 79 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 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 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| 0.000333 0.000072 0.005813 0.002341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.364356e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1803.2158674995 278 618 278 88 88 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 0 735.5928000000007 AuxInfo=1/0/N:25,26,17,19,18,20,21,22,13,15,14,16,23,24,11,12,5,6,1,3,2,4,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:32BrBrBrBrBrBrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s7;s8;s1s11;s2s12;s3s11;s4s12;s13;s14;s15;s16;s5s17s19;s6s18s20;s7s9;s8s10;s23;s24s25;s17;s18;s19;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.079833 0.000000 5.813352 9.954211 0.000000 9.957774 5.813256 8.085232 0.000000 5.795133 13.253486 5.795177 13.259511 0.000000 13.256250 5.795227 13.259597 5.795273 17.876077 0.000000 3.132144 7.594184 3.132433 7.598214 6.178541 11.814150 0.000000 7.596517 3.131981 7.595865 3.132238 11.812644 6.178276 5.991985 0.000000 3.942123 6.915305 3.938371 6.919518 6.794903 11.287574 2.357304 5.119903 0.000000 6.917465 3.941323 6.917767 3.939707 11.287477 6.797245 5.119844 2.357156 5.256938 0.000000 2.917135 8.805551 2.917121 8.810266 4.766876 13.175736 1.413808 7.244409 2.791455 6.523318 0.000000 8.807598 2.917076 8.808285 2.917060 13.174274 4.767157 7.244473 1.413288 6.523000 2.792164 8.547292 0.000000 1.945288 9.156271 4.236472 9.904303 4.226836 13.934974 2.455598 8.012333 3.487933 7.343764 1.414747 9.316489 0.000000 9.157903 1.945432 9.902170 4.236344 13.933450 4.226779 8.011903 2.455358 7.342979 3.488510 9.316145 1.414798 9.929463 0.000000 4.236486 9.899701 1.945278 9.161618 4.226863 13.936309 2.455762 8.012073 3.486149 7.343888 1.414748 9.316760 2.436397 10.224458 0.000000 9.902651 4.236360 9.160997 1.945421 13.935851 4.226806 8.013499 2.455507 7.344646 3.487733 9.318010 1.414799 10.225910 2.436155 9.931952 0.000000 2.905950 10.492538 4.773063 11.160099 2.911804 15.319039 3.749733 9.341820 4.565417 8.738193 2.460414 10.669873 1.409773 11.297403 2.827794 11.562382 0.000000 10.494339 2.906019 11.158610 4.773050 15.317895 2.911827 9.341881 3.749457 8.737526 4.566696 10.669984 2.460612 11.297739 1.409713 11.561447 2.827638 12.674767 0.000000 4.773068 11.155009 2.905961 10.498288 2.911829 15.320274 3.749848 9.341598 4.564037 8.738306 2.460417 10.670118 2.827789 11.560698 1.409783 11.300021 2.466319 12.913250 0.000000 11.158050 4.773054 10.498143 2.906032 15.320115 2.911852 9.343275 3.749561 8.738953 4.566100 10.671641 2.460614 11.562351 2.827630 11.300377 1.409723 12.914417 2.466266 12.677513 0.000000 4.219939 11.398620 4.219947 11.404239 1.954221 15.944170 4.224639 9.916960 4.993528 9.333999 2.812656 11.263038 2.421942 12.026195 2.421951 12.028425 1.409951 13.402122 1.409953 13.404157 0.000000 11.401207 4.220024 11.403713 4.220033 15.943750 1.954196 9.918067 4.224408 9.334074 4.995506 11.264094 2.812962 12.027397 2.421881 12.028393 2.421893 13.402918 1.409959 13.403829 1.409960 14.017967 0.000000 3.663611 6.593995 3.663325 6.598691 7.023213 10.854764 1.432356 4.824218 1.243343 4.432195 2.441789 6.159320 3.328766 6.968270 3.328635 6.970132 4.608075 8.337237 4.607982 8.338821 5.103846 8.920542 0.000000 6.596757 3.663554 6.596160 3.663418 10.853934 7.024265 4.824240 1.432203 4.432211 1.243376 6.159454 2.441945 6.969073 3.329204 6.968838 3.329139 8.337676 4.608772 8.337482 4.608730 8.919925 5.104743 3.839965 0.000000 4.512544 5.487415 4.511937 5.490227 8.409297 9.486519 2.362163 3.646667 2.454259 2.953040 3.690172 4.882380 4.561668 5.691301 4.561419 5.692434 5.918211 7.020144 5.918022 7.021081 6.466044 7.574462 1.481302 2.470753 0.000000 5.489700 4.511068 5.488171 4.513042 9.485375 8.409777 3.646837 2.362029 2.953118 2.454255 4.882452 3.689929 5.691839 4.561232 5.691221 4.562052 7.020214 5.918028 7.019711 5.918675 7.573606 6.466412 2.470845 1.481247 1.361143 0.000000 3.008436 10.909969 5.864915 12.020787 3.022865 15.954754 4.630012 10.022449 5.336142 9.449008 3.449075 11.338269 2.177334 11.866491 3.919646 12.308048 1.091852 13.241320 3.456213 13.643283 2.184507 14.049901 5.424989 9.048610 6.692439 7.751040 0.000000 10.911254 3.008432 12.019028 5.864899 15.953328 3.022967 10.022034 4.629696 9.447864 5.337219 11.337963 3.449210 11.866385 2.177264 12.306786 3.919488 13.240937 1.091850 13.641819 3.456195 14.048780 2.184538 9.047607 5.425637 7.750554 6.691991 13.740463 0.000000 5.864920 12.015814 3.008458 10.916025 3.022911 15.956852 4.630175 10.022085 5.334060 9.449191 3.449078 11.338679 3.919641 12.306635 2.177340 11.869466 3.456214 13.642599 1.091852 13.244662 2.184511 14.051437 5.424851 9.048295 6.692144 7.750236 4.360049 14.417072 0.000000 12.019224 5.864904 10.916497 3.008456 15.957098 3.023012 10.024333 4.629843 9.450196 5.336323 11.340721 3.449213 12.308744 3.919481 11.870353 2.177271 13.644193 3.456196 13.245153 1.091851 14.052213 2.184542 9.050188 5.425577 7.752057 6.693003 14.418921 4.360092 13.745419 0.000000 4.658517 5.720742 4.659267 5.722880 8.648931 9.480359 2.473717 4.088242 3.378475 2.699094 3.887448 5.128426 4.763494 5.870844 4.763810 5.871709 6.138091 7.112894 6.138347 7.113624 6.696042 7.636110 2.215261 2.710527 1.095058 2.146892 6.908983 7.815892 6.909382 7.817069 0.000000 5.723000 4.657151 5.720623 4.659969 9.478417 8.648501 4.088473 2.473696 2.699231 3.378496 5.128268 3.886896 5.871136 4.762771 5.870161 4.763934 7.112507 6.137364 7.111694 6.138285 7.634658 6.695686 2.710643 2.215243 2.146895 1.095056 7.815899 6.907991 7.814595 6.909437 3.124723 0.000000 C16H6Br6O4 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 0 735.5928000000007 AuxInfo=1/0/N:25,26,17,19,18,20,21,22,13,15,14,16,23,24,11,12,5,6,1,3,2,4,9,10,7,8/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:32BrBrBrBrBrBrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;;s7;s8;s1s11;s2s12;s3s11;s4s12;s13;s14;s15;s16;s5s17s19;s6s18s20;s7s9;s8s10;s23;s24s25;s17;s18;s19;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1654676 0.0216930 0.0195102 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= 13203 NPrTT= 64735 LenC2= 10364 LenP2D= 31942. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 278 RedAO= T EigKep= 5.74D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 258 258 258 258 258 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -992.880811648624 -992.974842372566 -0.094030723942 -993.032207023804 -0.057364651238 -992.444596618028 0.587610405776 -993.223555886862 -0.778959268834 -993.262052119802 -0.038496232940 -993.265670974138 -0.003618854336 -993.265855111374 -0.000184137236 -993.265894443695 -0.000039332321 -993.265897879231 -0.000003435535 -993.265897943780 -0.000000064549 -993.265897973914 -0.000000030134 -993.265897978195 -0.000000004282 -993.265897979985 -0.000000001790 -993.265897980036 -0.000000000051 -993.265897980059 -0.000000000023 -993.265897980 16 9.356697513933e+02 -5.892327340881e+03 2.160175824008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115293. IVT= 254242 IEndB= 254242 NGot= 939524096 MDV= 187267484 LenX= 187267484 LenY= 187189759 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523494 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762871199. 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= 38781 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. 97 vectors produced by pass 0 Test12= 1.69D-14 1.01D-09 XBig12= 8.26D+02 1.15D+01. AX will form 97 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.69D-14 1.01D-09 XBig12= 1.91D+02 3.07D+00. 96 vectors produced by pass 2 Test12= 1.69D-14 1.01D-09 XBig12= 1.43D+00 1.52D-01. 96 vectors produced by pass 3 Test12= 1.69D-14 1.01D-09 XBig12= 2.27D-03 7.23D-03. 96 vectors produced by pass 4 Test12= 1.69D-14 1.01D-09 XBig12= 1.30D-06 1.24D-04. 35 vectors produced by pass 5 Test12= 1.69D-14 1.01D-09 XBig12= 2.17D-10 1.24D-06. 3 vectors produced by pass 6 Test12= 1.69D-14 1.01D-09 XBig12= 3.88D-14 2.93D-08. 1 vectors produced by pass 7 Test12= 1.69D-14 1.01D-09 XBig12= 1.11D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 520 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 476.482 -0.039 306.922 32.381 -0.015 127.245 717.998 0.027 573.496 70.435 -0.047 257.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3446.700S 2017-06-16T21:12:50.000+02:00 -18.84799 -18.84797 -18.79995 -18.79994 -10.06945 -10.06942 -10.01721 -10.01718 -10.00192 -10.00191 -10.00190 -10.00189 -9.99844 -9.99844 -9.96859 -9.96809 -9.95800 -9.95800 -9.95799 -9.95798 -1.05018 -1.04968 -0.97991 -0.97973 -0.84910 -0.84897 -0.79853 -0.79850 -0.79463 -0.79349 -0.77784 -0.75493 -0.75431 -0.72112 -0.70627 -0.70464 -0.70463 -0.66360 -0.61845 -0.59184 -0.59183 -0.57773 -0.55721 -0.53879 -0.51027 -0.48762 -0.48730 -0.47628 -0.47228 -0.46111 -0.44693 -0.43639 -0.42862 -0.42751 -0.42650 -0.42091 -0.41742 -0.41148 -0.40458 -0.40358 -0.38725 -0.37562 -0.37342 -0.36568 -0.36458 -0.36304 -0.35875 -0.32435 -0.32431 -0.31647 -0.31635 -0.30523 -0.30262 -0.29078 -0.28208 -0.28201 -0.27906 -0.27903 -0.27549 -0.27365 -0.27344 -0.27342 -0.26942 -0.26722 -0.24663 -0.24663 -0.24211 -0.24160 -0.15429 -0.10061 -0.10037 -0.08557 -0.08550 -0.08371 -0.08270 -0.05627 -0.05548 -0.05525 -0.05349 -0.05266 0.00629 0.01735 0.02244 0.02406 0.02466 0.02540 0.03425 0.03691 0.03951 0.04340 0.04708 0.04867 0.05255 0.05277 0.05396 0.05629 0.05731 0.05776 0.05809 0.06162 0.06758 0.07806 0.08386 0.10685 0.10704 0.12158 0.12805 0.14344 0.14667 0.15551 0.15754 0.16399 0.17233 0.17474 0.17726 0.18020 0.20869 0.21245 0.22908 0.23685 0.23804 0.24482 0.26753 0.27572 0.28049 0.28478 0.28564 0.28680 0.28948 0.29910 0.31262 0.32161 0.32752 0.32782 0.32962 0.33111 0.34014 0.34222 0.34226 0.34401 0.35351 0.35670 0.35743 0.35770 0.35953 0.36078 0.36947 0.37069 0.37074 0.37973 0.38221 0.38597 0.38845 0.38868 0.38948 0.38977 0.39594 0.40202 0.40221 0.41027 0.41165 0.41770 0.41903 0.42294 0.45005 0.45099 0.45179 0.45755 0.45810 0.46169 0.46629 0.46699 0.47328 0.47932 0.49072 0.50219 0.50601 0.51159 0.51169 0.54425 0.54544 0.54842 0.56391 0.56530 0.56670 0.60238 0.60417 0.60515 0.62290 0.69360 0.70944 0.71216 0.71323 0.71791 0.72090 0.74680 0.74881 0.75038 0.78243 0.78435 0.78678 0.79118 0.80674 0.83197 0.86716 0.86862 0.86864 0.88820 0.90288 0.93707 0.94478 0.95714 0.96093 0.96102 0.97610 0.98749 1.03039 1.03136 1.04429 1.04913 1.11271 1.15145 1.21753 1.21755 1.29829 1.31858 1.33073 1.38052 1.65909 1.68344 1.73643 1.73898 6.71611 6.89317 8.17308 8.21519 8.27267 8.28864 22.22327 22.24041 22.27492 22.39662 22.46925 22.47062 22.51624 22.52307 22.52419 22.60144 22.60177 22.63041 22.63076 22.67456 22.73565 22.74022 41.50234 41.50686 41.52293 41.52444 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 Br Br Br Br Br Br O O O O C C C C C C C C C C C C C C C C H H H H H H 0.075639 0.075531 0.075626 0.075545 0.056798 0.056807 -0.288163 -0.288092 -0.173282 -0.173281 0.616074 0.616222 -0.339052 -0.339149 -0.339098 -0.339101 -0.154219 -0.154231 -0.154262 -0.154259 -0.226451 -0.226481 0.218203 0.218201 -0.216146 -0.216165 0.279554 0.279561 0.279552 0.279557 0.289278 0.289286 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 20 21 22 23 24 25 26 Br Br Br Br Br Br O O O O C C C C C C C C C C C C C C C C 0.075639 0.075531 0.075626 0.075545 0.056798 0.056807 -0.288163 -0.288092 -0.173282 -0.173281 0.616074 0.616222 -0.339052 -0.339149 -0.339098 -0.339101 0.125335 0.125331 0.125290 0.125297 -0.226451 -0.226481 0.218203 0.218201 0.073132 0.073121 0.00000 -4.62371871e-04 -1.10610379e-03 -8.48016864e-04 4.76482007e+02 -3.90872425e-02 3.06921924e+02 3.23810818e+01 -1.52779927e-02 1.27245296e+02 -5.3145 -4.0137 -2.4937 -2.1200 -0.0005 -0.0003 0.0003 4.0609 8.7864 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 -4.0159 4.0608 8.3050 12.7999 22.3746 33.9435 38.8881 56.7836 58.7294 98.7201 99.0840 111.2009 111.3063 115.9964 129.8670 147.7271 153.2736 154.1529 158.6782 179.0906 179.1288 222.3268 222.5234 261.5414 261.9239 267.0720 267.1992 328.6010 346.5312 349.9594 350.2971 371.1059 463.2943 500.5359 500.5797 521.6794 530.6331 539.3692 542.0621 592.0451 616.1347 647.5923 661.7394 668.8098 705.9216 712.2410 714.0808 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