Gaussian 09 GINC-KIMIK2035 CBGUSER 000278349 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.13939999999985 0 1 AuxInfo=1/0/N:18,16,15,14,12,11,13,8,7,10,9,17,6,5,4,2,3,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:28OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;;s7;s5s7;s1s9;s8;s7;s10s11;s8;s12;s14s15;s1s4s6;s6;s11;s12;s13;s14;s15;s16;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22179.inp" -scrdir="/scratch/" chk=000278349.chk nprocshared=4 mem=7GB #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 000278349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 18 18 18 10 17 5 5 17 9 17 18 25 8 9 12 11 14 10 13 13 19 15 20 21 16 22 16 23 24 26 27 28 1.3683 1.4288 1.2213 1.2227 1.2049 1.4661 1.3754 1.4779 1.0258 1.4233 1.4419 1.4285 1.4319 1.4296 1.4009 1.4204 1.3691 1.0939 1.3741 1.0967 1.0972 1.3727 1.0902 1.4226 1.0912 1.0888 1.1053 1.1041 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 3 17 17 18 8 8 9 7 7 11 5 5 7 1 1 9 8 8 13 7 7 15 10 10 11 8 8 16 12 12 16 14 14 15 1 1 4 6 6 6 26 26 27 1 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 18 18 18 17 3 9 9 18 25 25 9 12 12 11 14 14 7 10 10 9 13 13 13 19 19 15 20 20 11 21 21 16 22 22 16 23 23 15 24 24 4 6 6 26 27 28 27 28 28 124.9804 123.3957 118.9127 117.6909 119.5737 119.3676 117.9491 118.3515 118.2797 123.3634 120.2795 119.656 120.0644 121.9861 119.053 118.9595 113.6482 123.9886 122.3572 121.2252 118.5948 120.1799 120.837 119.333 119.8246 118.8224 119.4889 121.6871 120.6722 118.6075 120.7203 120.794 120.3755 118.8304 119.7609 121.1263 119.1128 124.0185 104.2709 131.6775 108.9573 111.8843 111.0722 108.9118 107.7966 108.1123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 2 2 3 3 18 18 25 25 17 17 17 25 25 25 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 11 11 5 5 7 7 1 1 9 9 8 8 19 19 7 7 20 20 8 8 22 22 12 12 23 23 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 10 10 17 17 9 9 9 9 17 17 17 17 18 18 18 18 18 18 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 9 13 4 6 7 10 7 10 1 4 1 4 26 27 28 26 27 28 11 14 11 14 5 10 5 10 15 20 15 20 13 19 13 19 16 22 16 22 1 13 1 13 11 21 11 21 10 21 10 21 16 23 16 23 15 24 15 24 14 24 14 24 176.5844 -4.2891 17.5826 -160.5398 -26.0703 154.3565 154.2402 -25.333 -163.6757 18.408 -4.0087 178.0751 -143.292 96.2247 -24.6928 56.7558 -63.7275 175.355 -0.6863 179.3556 -179.8692 0.1726 -179.2712 0.3024 -0.1327 179.4409 -0.0651 -179.2187 -179.2042 1.6422 0.4649 -179.4623 -179.5772 0.4957 -0.1834 179.8615 179.8583 -0.0968 -0.9522 179.9052 179.4615 0.3189 -179.6072 -0.0548 -0.5544 178.9979 0.155 -179.3871 -179.919 0.5389 -0.0371 -179.9112 179.1124 -0.7618 0.0808 -179.9822 -179.9651 -0.0281 0.0301 -179.9083 179.9061 -0.0322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7296 LenP2D= 24271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.66D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00181 0.00325 0.00770 0.01111 0.01539 0.01679 0.01718 0.01764 0.01887 0.01954 0.01964 0.02024 0.02047 0.02082 0.02106 0.02123 0.02183 0.02203 0.02277 0.02909 0.06822 0.07166 0.07621 0.09922 0.15330 0.15803 0.15847 0.15930 0.15992 0.16001 0.16011 0.16042 0.16066 0.16114 0.19805 0.21928 0.22093 0.22475 0.22914 0.23477 0.24446 0.24845 0.24930 0.25061 0.26085 0.27674 0.31279 0.32892 0.33067 0.33218 0.33799 0.34121 0.34370 0.34677 0.34795 0.34878 0.34997 0.35840 0.38372 0.39019 0.40214 0.40285 0.40842 0.41076 0.42435 0.43705 0.45710 0.48322 0.49157 0.49756 0.50158 0.52682 0.59349 0.63557 0.72317 0.91999 0.97363 RFO step: Lambda=-7.62754719D-08. 1 2 3 0.00170697 0.00000298 0.00000000 0.00000222 0.00000015 0.00000015 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 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 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 2.65189 2.73443 2.44522 2.43904 2.36223 2.79390 2.58060 2.77045 1.92961 2.74220 2.72237 2.71108 2.70797 2.70824 2.65657 2.69392 2.63225 2.07058 2.64012 2.06428 2.06172 2.63607 2.07136 2.70140 2.06964 2.06910 2.08818 2.08808 2.08088 2.11354 2.15924 2.06277 2.06110 2.13353 2.04211 2.10460 2.04418 2.07059 2.16794 2.08865 2.08332 2.11121 2.09714 2.06070 2.12526 2.04428 2.13271 2.10103 2.12493 2.07096 2.08726 2.10167 2.08987 2.09145 2.08174 2.07697 2.12441 2.10874 2.06987 2.10457 2.11227 2.08497 2.08592 2.08973 2.10207 2.09138 2.17818 1.85918 2.24562 1.93781 1.93619 1.89005 1.90324 1.89532 1.90042 2.38251 -0.86788 0.27028 -2.89143 -0.84726 2.30822 2.28151 -0.84620 -3.10278 0.01766 0.12078 -3.04197 -2.02711 2.13676 0.05218 1.02965 -1.08967 3.10894 -0.02693 3.11388 -3.13689 0.00392 -3.09124 0.03594 0.01678 -3.13922 0.00297 -3.11759 -3.10457 0.05805 -0.00007 -3.13267 -3.14087 0.00972 -0.00605 3.14106 3.13475 -0.00133 -0.13848 3.10982 3.01723 -0.01765 -3.04010 0.11362 -0.01075 -3.14022 0.01943 -3.13462 -3.13124 -0.00211 -0.00792 -3.14126 3.11262 -0.02072 0.00127 -3.13965 3.13723 -0.00368 0.00582 -3.13645 3.13916 -0.00311 -0.00003 0.00007 0.00007 -0.00001 -0.00009 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00008 0.00021 0.00002 -0.00012 -0.00034 0.00004 0.00006 -0.00002 -0.00006 0.00018 0.00003 0.00002 0.00001 0.00008 -0.00004 -0.00002 0.00000 0.00004 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00029 -0.00007 0.00002 0.00005 -0.00006 0.00011 -0.00012 0.00010 0.00001 -0.00011 0.00000 0.00000 0.00000 0.00012 0.00004 -0.00017 0.00022 -0.00026 0.00003 -0.00007 -0.00001 0.00007 0.00001 0.00001 -0.00002 0.00010 0.00004 -0.00013 0.00000 0.00005 -0.00005 -0.00004 0.00006 -0.00002 0.00002 -0.00004 0.00002 -0.00012 0.00006 0.00006 0.00014 -0.00016 0.00005 0.00000 -0.00002 0.00000 -0.00073 -0.00082 -0.00203 -0.00202 0.00030 0.00029 0.00040 0.00039 -0.00081 -0.00080 0.00006 0.00007 0.00261 0.00263 0.00270 0.00172 0.00174 0.00181 -0.00006 0.00003 -0.00023 -0.00014 0.00003 0.00004 0.00022 0.00023 0.00015 0.00013 -0.00004 -0.00007 0.00000 0.00008 -0.00010 -0.00002 0.00000 0.00005 0.00010 0.00014 -0.00006 0.00005 -0.00007 0.00004 -0.00002 -0.00019 -0.00010 -0.00027 0.00009 0.00026 0.00000 0.00017 -0.00002 0.00001 0.00000 0.00004 0.00013 0.00004 0.00008 -0.00001 -0.00012 -0.00003 -0.00015 -0.00006 0.00008 0.00014 -0.00002 -0.00004 -0.00002 0.00005 -0.00003 -0.00005 0.00000 0.00001 -0.00007 0.00000 -0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00028 0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00015 -0.00013 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00006 0.00008 -0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00002 -0.00089 -0.00063 -0.00071 -0.00066 -0.00010 0.00005 -0.00015 0.00000 -0.00055 -0.00050 -0.00018 -0.00012 0.00052 0.00049 0.00047 0.00014 0.00010 0.00008 -0.00011 -0.00018 0.00021 0.00014 0.00021 0.00005 -0.00014 -0.00029 -0.00022 -0.00017 0.00012 0.00017 0.00017 -0.00006 0.00023 0.00000 0.00010 -0.00005 0.00004 -0.00012 0.00005 -0.00019 0.00020 -0.00004 -0.00019 -0.00018 0.00008 0.00009 -0.00015 -0.00016 0.00008 0.00008 0.00006 0.00005 0.00001 0.00000 -0.00026 -0.00006 -0.00011 0.00010 0.00019 -0.00002 0.00020 -0.00001 -0.00005 0.00022 0.00019 -0.00002 -0.00015 -0.00028 0.00000 0.00002 -0.00003 -0.00005 0.00012 0.00003 0.00002 0.00001 0.00004 -0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00057 -0.00003 -0.00002 0.00005 -0.00007 0.00010 -0.00011 0.00008 0.00002 -0.00010 0.00002 0.00000 -0.00001 0.00010 0.00004 -0.00015 0.00037 -0.00039 0.00003 -0.00009 0.00001 0.00008 0.00000 -0.00002 0.00001 0.00010 0.00000 -0.00009 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00002 0.00002 -0.00002 0.00000 -0.00014 0.00000 0.00014 0.00012 -0.00013 0.00002 0.00002 -0.00004 0.00001 -0.00162 -0.00145 -0.00275 -0.00268 0.00020 0.00034 0.00025 0.00039 -0.00136 -0.00130 -0.00012 -0.00006 0.00313 0.00312 0.00317 0.00186 0.00185 0.00189 -0.00017 -0.00014 -0.00003 0.00000 0.00024 0.00009 0.00008 -0.00006 -0.00007 -0.00005 0.00008 0.00011 0.00016 0.00001 0.00013 -0.00002 0.00010 0.00000 0.00013 0.00003 0.00000 -0.00014 0.00014 0.00000 -0.00021 -0.00037 -0.00002 -0.00018 -0.00007 0.00010 0.00009 0.00025 0.00004 0.00006 0.00001 0.00003 -0.00014 -0.00002 -0.00003 0.00009 0.00007 -0.00005 0.00005 -0.00007 2.65184 2.73464 2.44541 2.43902 2.36209 2.79361 2.58061 2.77047 1.92959 2.74214 2.72249 2.71111 2.70798 2.70825 2.65661 2.69386 2.63223 2.07057 2.64012 2.06427 2.06175 2.63607 2.07136 2.70142 2.06963 2.06910 2.08821 2.08805 2.08086 2.11297 2.15921 2.06275 2.06115 2.13346 2.04221 2.10449 2.04426 2.07061 2.16784 2.08867 2.08332 2.11120 2.09724 2.06074 2.12511 2.04465 2.13232 2.10106 2.12484 2.07097 2.08734 2.10168 2.08985 2.09146 2.08184 2.07696 2.12432 2.10874 2.06989 2.10454 2.11224 2.08502 2.08590 2.08975 2.10206 2.09138 2.17804 1.85918 2.24577 1.93793 1.93606 1.89007 1.90326 1.89527 1.90043 2.38089 -0.86932 0.26753 -2.89411 -0.84705 2.30856 2.28176 -0.84581 -3.10414 0.01636 0.12066 -3.04202 -2.02397 2.13988 0.05535 1.03151 -1.08782 3.11083 -0.02710 3.11374 -3.13692 0.00392 -3.09101 0.03604 0.01686 -3.13928 0.00290 -3.11763 -3.10449 0.05816 0.00009 -3.13266 -3.14073 0.00970 -0.00595 3.14106 3.13488 -0.00130 -0.13848 3.10969 3.01737 -0.01765 -3.04030 0.11325 -0.01077 -3.14040 0.01937 -3.13452 -3.13115 -0.00186 -0.00788 -3.14121 3.11264 -0.02069 0.00113 -3.13967 3.13720 -0.00359 0.00588 -3.13650 3.13921 -0.00318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000019 0.009096 0.001707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.157101e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 14 14 15 15 16 18 18 18 10 17 5 5 17 9 17 18 25 8 9 12 11 14 10 13 13 19 15 20 21 16 22 16 23 24 26 27 28 1.4033 1.447 1.294 1.2907 1.25 1.4785 1.3656 1.4661 1.0211 1.4511 1.4406 1.4346 1.433 1.4331 1.4058 1.4256 1.3929 1.0957 1.3971 1.0924 1.091 1.3949 1.0961 1.4295 1.0952 1.0949 1.105 1.105 1.1012 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 2 2 3 17 17 18 8 8 9 7 7 11 5 5 7 1 1 9 8 8 13 7 7 15 10 10 11 8 8 16 12 12 16 14 14 15 1 1 4 6 6 6 26 26 27 1 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 18 18 18 17 3 9 9 18 25 25 9 12 12 11 14 14 7 10 10 9 13 13 13 19 19 15 20 20 11 21 21 16 22 22 16 23 23 15 24 24 4 6 6 26 27 28 27 28 28 121.0969 123.7153 118.1881 118.0922 122.2423 117.0043 120.5849 117.1227 118.6363 124.2139 119.6709 119.3656 120.9634 120.1574 118.0694 121.7682 117.1286 122.1953 120.38 121.7496 118.6572 119.5912 120.417 119.7407 119.8313 119.2749 119.0015 121.7199 120.822 118.5946 120.5827 121.0243 119.4597 119.5142 119.7329 120.4399 119.8273 124.8005 106.5231 128.6647 111.0284 110.9357 108.2917 109.0477 108.5936 108.8861 -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 = 0.0001|-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 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 17 17 10 10 2 2 3 3 18 18 25 25 17 17 17 25 25 25 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 11 11 5 5 7 7 1 1 9 9 8 8 19 19 7 7 20 20 8 8 22 22 12 12 23 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 10 10 17 17 9 9 9 9 17 17 17 17 18 18 18 18 18 18 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 9 13 4 6 7 10 7 10 1 4 1 4 26 27 28 26 27 28 11 14 11 14 5 10 5 10 15 20 15 20 13 19 13 19 16 22 16 22 1 13 1 13 11 21 11 21 10 21 10 21 16 23 16 23 15 24 15 24 14 24 14 136.5076 -49.7257 15.4857 -165.6667 -48.5442 132.2511 130.7209 -48.4838 -177.7761 1.0119 6.9201 -174.2919 -116.1446 122.4272 2.9898 58.9945 -62.4336 178.1289 -1.543 178.4121 -179.7307 0.2244 -177.1152 2.0594 0.9613 -179.8641 0.1704 -178.6245 -177.879 3.3261 -0.0041 -179.4886 -179.9584 0.557 -0.3466 179.9695 179.6078 -0.0761 -7.9342 178.1798 172.8747 -1.0114 -174.1847 6.5099 -0.616 -179.9215 1.1134 -179.6007 -179.4067 -0.1209 -0.4537 -179.981 178.3401 -1.1872 0.0726 -179.8886 179.7502 -0.211 0.3332 -179.7053 179.8604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:18,16,15,14,12,11,13,8,7,10,9,17,6,5,4,2,3,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:28OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;;s7;s5s7;s1s9;s8;s7;s10s11;s8;s12;s14s15;s1s4s6;s6;s11;s12;s13;s14;s15;s16;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.817431 0.000000 2.360201 2.151879 0.000000 2.328001 6.089580 4.649584 0.000000 2.661949 1.221342 1.222699 4.958067 0.000000 2.214106 5.542066 3.593510 2.355306 4.433506 0.000000 3.651935 2.871268 3.589158 5.299561 2.543238 5.830065 0.000000 4.161337 4.271896 4.737576 5.227536 3.821969 6.288036 1.423267 0.000000 2.317874 2.317849 2.304421 4.277124 1.466067 4.467662 1.441919 2.460477 0.000000 1.368276 3.534668 2.764790 2.907977 2.471177 3.516542 2.449055 2.796251 1.400924 0.000000 3.680118 5.030496 4.951504 4.140389 4.294988 5.603709 2.476161 1.431939 2.830241 2.401430 0.000000 4.844796 2.758391 4.158554 6.674684 3.004547 6.973228 1.428515 2.448034 2.526926 3.780823 3.766582 0.000000 2.462214 4.757440 4.171148 2.817866 3.796288 4.262586 2.859938 2.440805 2.471823 1.420363 1.369103 4.286982 0.000000 5.590801 5.231908 6.010988 6.552712 5.008632 7.710079 2.466352 1.429586 3.772609 4.225728 2.478958 2.807457 3.737102 0.000000 6.066312 4.063277 5.523785 7.704101 4.378209 8.225074 2.437428 2.808134 3.774152 4.885380 4.240036 1.374069 5.091963 2.418009 0.000000 6.389982 5.155164 6.334924 7.657742 5.231405 8.558354 2.834623 2.435204 4.275616 5.074031 3.736683 2.431722 4.875038 1.372716 1.422584 0.000000 1.428828 5.218839 3.579085 1.204881 4.068980 1.375434 4.919908 5.168176 3.684520 2.480999 4.347484 6.195686 2.982744 6.574182 7.356507 7.527918 0.000000 3.608698 6.937167 4.993666 2.951552 5.869277 1.477852 7.251450 7.616205 5.906767 4.874987 6.794842 8.424871 5.427928 9.027776 9.664785 9.943231 2.466232 0.000000 4.591726 6.104470 6.023045 4.598352 5.388870 6.347525 3.455379 2.178624 3.923993 3.402318 1.093882 4.625429 2.139345 2.685987 4.854614 4.054805 5.039305 7.419828 0.000000 4.984978 2.050876 3.786063 7.045654 2.666675 6.992275 2.185965 3.442639 2.770074 4.158081 4.656113 1.096721 4.948445 3.904044 2.142390 3.425591 6.399767 8.449712 5.593119 0.000000 2.731255 5.684593 4.823401 2.105710 4.651811 4.025612 3.956717 3.446923 3.452215 2.180694 2.157843 5.384051 1.097163 4.635002 6.165518 5.856228 2.683171 4.964764 2.495378 6.027542 0.000000 6.196354 6.264833 6.898989 6.810396 5.958056 8.228258 3.444825 2.173662 4.632356 4.835957 2.683830 3.897616 4.049640 1.090223 3.415527 2.145221 7.012479 9.465902 2.426900 4.994224 4.763378 0.000000 6.983384 4.499152 6.171602 8.727440 5.034384 9.112238 3.430122 3.899220 4.666728 5.869513 5.331059 2.143645 6.163389 3.395603 1.091216 2.170631 8.317040 10.566371 5.924145 2.471361 7.243403 4.304797 0.000000 7.465560 6.144261 7.402783 8.651873 6.292320 9.628118 3.923098 3.431288 5.364313 6.138244 4.624906 3.405391 5.845850 2.148247 2.171713 1.088778 8.576026 11.003141 4.758750 4.306333 6.777412 2.492477 2.478517 0.000000 2.285396 4.945696 2.905452 3.224593 3.913530 1.025837 5.691141 6.368002 4.269273 3.614917 5.902361 6.683143 4.634020 7.787941 7.996047 8.493772 2.080402 2.158120 6.760762 6.550009 4.621627 8.422001 8.803647 9.577579 0.000000 4.319005 7.441707 5.375983 3.841502 6.378470 2.113563 7.891409 8.313285 6.534134 5.586827 7.539338 9.008965 6.192792 9.719235 10.265726 10.595251 3.295147 1.105332 8.176607 8.974034 5.762924 10.180077 11.135179 11.656419 2.499445 0.000000 4.062800 7.121865 5.305760 3.537362 6.160850 2.149264 7.689144 8.123354 6.317578 5.364463 7.352172 8.813687 5.991246 9.541068 10.080645 10.417091 3.056479 1.104063 8.003237 8.773730 5.565743 10.011092 10.953123 11.484448 2.581976 1.797714 0.000000 3.971369 7.587464 5.718782 2.605299 6.471437 2.141856 7.518010 7.679134 6.271392 5.075686 6.687207 8.789221 5.338207 9.049525 9.953337 10.077398 2.603845 1.107499 7.165243 8.942879 4.673970 9.365025 10.913556 11.105873 3.051346 1.787907 1.790466 0.000000 0.9134185 0.2599938 0.2042998 -14.04739 -10.06795 -10.00143 -9.96470 -9.94444 -9.94043 -9.93115 -9.93003 -9.92197 -9.91616 -9.91372 -9.91322 -9.90738 -1.16464 -1.05193 -0.99260 -0.98021 -0.87355 -0.82604 -0.77660 -0.75056 -0.70386 -0.69025 -0.67090 -0.63658 -0.59962 -0.57969 -0.55349 -0.54151 -0.52997 -0.50116 -0.48412 -0.47504 -0.45833 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193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82068 -18.78628 -18.78346 -18.77304 -14.21567 -14.04739 -10.06795 -10.00143 -9.96470 -9.94444 -9.94043 -9.93115 -9.93003 -9.92197 -9.91616 -9.91372 -9.91322 -9.90738 -1.16464 -1.05193 -0.99260 -0.98021 -0.87355 -0.82604 -0.77660 -0.75056 -0.70386 -0.69025 -0.67090 -0.63658 -0.59962 -0.57969 -0.55349 -0.54151 -0.52997 -0.50116 -0.48412 -0.47504 -0.45833 -0.44744 -0.44182 -0.43923 -0.43502 -0.40946 -0.40166 -0.39888 -0.39473 -0.38797 -0.37251 -0.36740 -0.36249 -0.34265 -0.33442 -0.32336 -0.31555 -0.29264 -0.27485 -0.26575 -0.26094 -0.24410 -0.24150 -0.22998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13225 0.85938 0.94378 0.87628 0.98313 1.23297 1.25637 0.15395 0.38496 0.47237 1.13258 0.85895 0.97897 0.91160 1.15308 1.15676 1.04813 0.30692 0.31096 0.33924 1.13260 0.85892 0.98203 0.90454 0.95467 1.35525 1.04113 0.19796 0.40798 0.33556 1.13243 0.85925 0.97227 0.82934 1.27774 1.06300 1.08287 0.41828 0.20472 0.38183 1.15948 0.83056 0.89725 0.56377 0.97933 1.01947 0.98942 0.09406 0.19027 0.24718 1.15914 0.83124 0.82434 0.70710 0.94507 0.99083 1.17600 0.08602 0.18476 0.46255 1.17431 0.81377 0.75363 0.45200 0.90988 0.93200 0.78219 -0.09130 -0.18099 0.21221 1.17430 0.81381 0.75474 0.44089 0.93080 0.91354 0.78560 -0.07626 -0.39183 0.20852 1.17422 0.81380 0.74919 0.41319 0.93671 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0.3998 24.4034 -13.5920 -10.8114 7.9280 -0.0577 0.3998 59.9551 -21.7937 -11.7486 -36.2282 30.5347 5.8272 7.0090 11.3891 4.1403 -4.1174 -3956.5834 -1444.2232 -136.3831 136.9305 -2.3555 108.1516 17.9753 -34.6223 10.3598 -1064.1531 -921.5439 -267.7983 -0.5495 -12.7956 15.4685 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 0 236.13939999999985 AuxInfo=1/0/N:18,16,15,14,12,11,13,8,7,10,9,17,6,5,4,2,3,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:28OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;;s7;s5s7;s1s9;s8;s7;s10s11;s8;s12;s14s15;s1s4s6;s6;s11;s12;s13;s14;s15;s16;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.774067 0.000000 2.747089 2.279084 0.000000 2.391870 5.969709 4.424958 0.000000 2.747622 1.293957 1.290687 4.770829 0.000000 2.254465 5.396791 3.778672 2.358061 4.407111 0.000000 3.736174 2.981045 3.548883 5.215067 2.530074 5.885678 0.000000 4.242516 4.378886 4.735147 5.222234 3.833238 6.393252 1.451107 0.000000 2.396812 2.380658 2.376738 4.162024 1.478466 4.499969 1.440618 2.467224 0.000000 1.403319 3.508684 2.917671 2.905981 2.473479 3.572247 2.486792 2.844288 1.405797 0.000000 3.728951 5.068750 5.000634 4.240477 4.294889 5.732558 2.493570 1.432994 2.817690 2.431971 0.000000 4.935242 2.947707 4.042809 6.538392 2.991528 7.002662 1.434642 2.481799 2.541221 3.820537 3.792422 0.000000 2.476551 4.740832 4.284770 2.971580 3.793097 4.379742 2.885297 2.468683 2.456728 1.425561 1.392927 4.318982 0.000000 5.675348 5.369520 5.964159 6.544251 5.017772 7.819830 2.489826 1.433140 3.782266 4.277376 2.494105 2.841463 3.775398 0.000000 6.172847 4.274237 5.406692 7.592300 4.387298 8.286044 2.457559 2.838251 3.801808 4.943194 4.271213 1.397090 5.138393 2.442826 0.000000 6.493419 5.335258 6.245038 7.603948 5.243197 8.654206 2.860256 2.459349 4.298659 5.137115 3.769999 2.460505 4.927747 1.394949 1.429522 0.000000 1.446996 5.069240 3.557830 1.250041 3.945721 1.365596 4.895693 5.207212 3.625395 2.482067 4.439786 6.138748 3.086650 6.616180 7.330719 7.545518 0.000000 3.667373 6.793874 5.015624 2.940651 5.789568 1.466059 7.248845 7.671817 5.892017 4.911871 6.900889 8.378247 5.540951 9.079716 9.642695 9.965379 2.479993 0.000000 4.625140 6.145534 6.068019 4.748772 5.390448 6.487988 3.479051 2.181744 3.913375 3.427270 1.095701 4.661128 2.155954 2.709048 4.895566 4.099267 5.155902 7.548203 0.000000 5.079515 2.296611 3.663048 6.877587 2.665416 6.996400 2.192335 3.475122 2.797818 4.195473 4.679933 1.092371 4.976926 3.933534 2.159511 3.447781 6.315617 8.374596 5.624644 0.000000 2.714967 5.637766 4.969589 2.475935 4.647758 4.177105 3.976035 3.465476 3.435197 2.175012 2.174532 5.409936 1.091018 4.666506 6.205745 5.903318 2.873394 5.150108 2.507737 6.050136 0.000000 6.280765 6.393605 6.872216 6.858115 5.974687 8.365753 3.476386 2.181522 4.646876 4.894661 2.708144 3.937539 4.097765 1.096116 3.443578 2.168694 7.092591 9.555035 2.460005 5.029627 4.806399 0.000000 7.087317 4.721375 6.020633 8.586429 5.037513 9.153018 3.447625 3.933432 4.693697 5.923718 5.366404 2.157863 6.210241 3.430003 1.095204 2.187596 8.269765 10.514782 5.972421 2.479208 7.284577 4.343896 0.000000 7.572168 6.341204 7.307239 8.601667 6.312853 9.731142 3.955065 3.454438 5.393541 6.205033 4.657694 3.445093 5.900301 2.166184 2.190756 1.094919 8.600192 11.028363 4.801884 4.341413 6.826014 2.507359 2.513665 0.000000 2.295080 4.802328 3.352424 3.218814 3.976939 1.021107 5.786365 6.487433 4.351323 3.667371 6.007666 6.774463 4.707918 7.915368 8.116262 8.627864 2.042988 2.171493 6.862415 6.631967 4.686151 8.560990 8.913885 9.719892 0.000000 4.278865 6.984927 5.030948 3.657367 5.995260 2.129087 7.661021 8.206254 6.294945 5.486978 7.558569 8.680108 6.246536 9.601021 9.969517 10.393900 3.187740 1.105015 8.262365 8.576613 5.969150 10.139235 10.778858 11.459202 2.564566 0.000000 4.272476 7.369551 5.786237 3.727506 6.475483 2.127898 7.977251 8.388925 6.602213 5.590002 7.571792 9.117631 6.183476 9.807591 10.396275 10.715612 3.222213 1.104964 8.186929 9.096711 5.715922 10.263712 11.271674 11.783164 2.581592 1.799712 0.000000 3.942199 7.346094 5.519185 2.493550 6.240315 2.091701 7.373442 7.607732 6.114089 5.003785 6.700487 8.586013 5.375136 8.971227 9.771031 9.952262 2.543214 1.101153 7.221465 8.706073 4.836276 9.339207 10.694883 10.981816 3.022832 1.791522 1.794761 0.000000 0.8863054 0.2559989 0.2053786 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7288 LenP2D= 24154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -872.070266731376 -871.885041630513 0.185225100863 -872.340562413730 -0.455520783217 -872.312023172677 0.028539241053 -872.410132585913 -0.098109413236 -872.495799769490 -0.085667183577 -872.501740453565 -0.005940684075 -872.503439395762 -0.001698942197 -872.503576239759 -0.000136843997 -872.503595941191 -0.000019701432 -872.503526479734 0.000069461457 -872.503524785290 0.000001694444 -872.503526819549 -0.000002034260 -872.503526929427 -0.000000109878 -872.503527044830 -0.000000115403 -872.503527057164 -0.000000012334 -872.503527057723 -0.000000000559 -872.503527057786 -0.000000000062 -872.503527057792 -0.000000000006 -872.503527058 19 8.696704599426e+02 -4.585746702305e+03 1.570555403695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.24512078e-01 -8.95933554e-01 2.59712517e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014367551 -0.003323425 -0.003453016 -0.063008815 0.066887953 -0.041649540 0.080241158 0.032033735 0.039973741 0.014851394 -0.065770956 -0.011978094 -0.012500618 -0.069254661 0.004706744 0.015991734 -0.010006568 -0.011344581 0.005333865 0.017917365 -0.001820851 -0.003467128 -0.017028509 0.000045833 -0.016936441 -0.016312082 0.000804130 0.001448361 0.004024793 -0.000444030 -0.017419987 -0.002697294 0.000893628 0.010304798 0.017026275 0.000575256 0.016198962 -0.007639016 0.000020848 0.009973335 -0.010367969 -0.000075704 -0.016116182 -0.003638457 0.001361282 -0.014466689 0.007594678 -0.000235019 -0.005101381 0.067424091 0.017165938 0.001802772 -0.000124062 0.008443817 -0.000306349 -0.001190854 0.000094290 -0.001713529 -0.005474461 -0.000213637 -0.004212140 0.004164114 -0.000471725 -0.000371342 -0.003975272 0.000229042 -0.001208345 0.002721382 0.000055722 -0.003895903 -0.002309509 0.000061266 -0.005868680 -0.005086110 -0.000061693 0.000783606 -0.000464192 -0.001410710 -0.000030018 0.001049954 -0.001557831 -0.004673989 0.003819056 0.000284891 0.080241158 0.021208689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -872.532235187110 -872.532446957485 -0.000211770374 -872.532444036816 0.000002920669 -872.532447605168 -0.000003568352 -872.532476784079 -0.000029178912 -872.532447586241 0.000029197838 -872.532475832299 -0.000028246058 -872.532478019037 -0.000002186738 -872.532478072940 -0.000000053903 -872.532478081616 -0.000000008676 -872.532478081829 -0.000000000213 -872.532478081895 -0.000000000065 -872.532478081913 -0.000000000018 -872.532478082 13 8.685767549572e+02 -4.553165808825e+03 1.554941673056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.824522 -18.802561 -18.801717 -18.763960 -14.212231 -14.049074 -10.064415 -10.002559 -9.977016 -9.949688 -9.943645 -9.940067 -9.934472 -9.930338 -9.924411 -9.923501 -9.922842 -9.920674 -1.110071 -1.028769 -0.957596 -0.951953 -0.872554 -0.824928 -0.775036 -0.748875 -0.703185 -0.691895 -0.671451 -0.637919 -0.595584 -0.583496 -0.554478 -0.541679 -0.530543 -0.494578 -0.488158 -0.460574 -0.455155 -0.443628 -0.441231 -0.440598 -0.433375 -0.409119 -0.405434 -0.397940 -0.392628 -0.389506 -0.369403 -0.368213 -0.363404 -0.346281 -0.327356 -0.320992 -0.316710 -0.289387 -0.279823 -0.267029 -0.253355 -0.247484 -0.241455 -0.237466 -0.232485 -0.213410 -0.135191 -0.088362 -0.062468 -0.028068 -0.019738 0.028626 0.030592 0.054784 0.074211 0.093192 0.096433 0.099036 0.109468 0.118001 0.122253 0.131591 0.135638 0.142694 0.152070 0.160289 0.162317 0.173792 0.188996 0.201633 0.208117 0.214000 0.219267 0.226245 0.233164 0.239011 0.248036 0.253400 0.259793 0.266168 0.279258 0.294963 0.300116 0.302867 0.316380 0.324237 0.326899 0.338909 0.342740 0.348585 0.353588 0.360373 0.368906 0.371392 0.378558 0.384841 0.392964 0.398519 0.403248 0.415898 0.419951 0.431869 0.438944 0.457911 0.461944 0.482032 0.492442 0.496505 0.519690 0.523342 0.539679 0.552811 0.562256 0.566673 0.578857 0.589711 0.604342 0.613370 0.618560 0.624732 0.651915 0.662671 0.667637 0.699448 0.715133 0.726092 0.744155 0.775992 0.796395 0.802589 0.804271 0.833268 0.842131 0.861215 0.870506 0.899151 0.909351 0.917050 0.932975 0.956156 0.970096 0.973207 0.988285 1.004107 1.031481 1.051582 1.065324 1.086923 1.121431 1.132027 1.155531 1.167486 1.208256 1.222151 1.243568 1.301526 1.336867 1.367673 1.420969 1.449085 1.586778 1.643806 1.670512 1.744456 22.229507 22.350852 22.453059 22.529120 22.548829 22.559230 22.584215 22.653022 22.669481 22.716006 22.746417 22.771290 31.329535 31.451407 41.456758 41.505405 41.516638 41.544368 29.115279 29.116793 29.116788 29.117399 22.047300 22.046065 15.959909 15.955915 15.952499 15.953679 15.958100 15.953468 15.953943 15.953592 15.954129 15.955551 15.955737 15.954192 2.491819 2.448169 2.735055 2.831248 2.063620 1.593412 1.652238 1.715097 1.711158 1.726808 1.713847 1.902383 1.692898 1.561250 1.663136 1.770852 1.656373 1.403999 2.187767 1.706000 1.621551 1.840411 1.808760 1.736931 1.367038 1.514783 1.851274 1.352655 1.647141 1.378117 1.289821 1.165729 1.399276 1.766663 1.576628 1.451561 1.637726 1.458682 1.635139 2.437948 2.395424 2.397206 1.780836 2.303180 1.672706 1.553725 2.592953 1.628624 1.552849 1.676116 2.268960 1.802929 2.639861 1.781312 2.611348 1.319578 1.538192 1.575633 1.865966 1.626684 1.197469 1.293799 1.168591 1.400185 1.505077 1.830004 1.024389 2.026764 2.090810 1.747510 1.627383 1.411833 2.116302 1.697924 1.429173 1.371698 1.322308 1.935125 1.723001 1.816854 1.570998 1.453871 1.750120 1.622791 1.831405 1.758326 2.238241 1.788760 1.658616 1.993698 1.972780 1.883692 1.677455 1.793755 1.680966 1.912458 2.104040 1.788527 2.067476 2.166563 1.743276 1.854919 1.737175 2.075786 2.227040 2.047705 2.260972 2.634375 2.387473 2.301715 2.692475 2.041906 2.241104 1.936851 2.472996 2.202824 2.583316 2.670952 2.320582 3.003273 2.369103 2.764886 2.387841 2.569246 2.460907 2.420048 2.149716 2.218502 2.360148 2.446553 2.557386 2.525169 2.700800 2.706898 2.726839 2.728979 2.868029 2.834369 2.893318 2.816702 2.940224 2.921618 2.921724 2.920923 2.876481 2.606479 2.590764 2.608006 3.008657 2.627551 2.971875 2.888594 2.852673 2.921936 2.873006 2.794623 3.678436 3.815647 3.007926 2.950454 4.896110 5.090139 5.298788 5.415432 57.410702 57.395616 57.406353 57.392584 57.402380 57.399036 57.414299 57.405614 57.402241 57.400113 57.391127 57.377715 80.066777 80.073528 105.850971 105.845295 105.846073 105.839561 8.685767549572D+02 PT5099.500S 2018-03-25T14:38:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.295445 -0.197187 -0.170636 -0.221728 0.029224 -0.367031 0.242305 0.445895 -0.009277 0.263010 -0.461757 -0.354447 -0.312584 -0.430980 -0.255905 -0.242907 0.275893 -0.612415 0.248178 0.295240 0.309801 0.249223 0.237785 0.236952 0.359903 0.236206 0.237684 0.265000 0.00000 -14.04907 -10.06442 -10.00256 -9.97702 -9.94969 -9.94364 -9.94007 -9.93447 -9.93034 -9.92441 -9.92350 -9.92284 -9.92067 -1.11007 -1.02877 -0.95760 -0.95195 -0.87255 -0.82493 -0.77504 -0.74888 -0.70318 -0.69190 -0.67145 -0.63792 -0.59558 -0.58350 -0.55448 -0.54168 -0.53054 -0.49458 -0.48816 -0.46057 -0.45516 -0.44363 -0.44123 -0.44060 -0.43338 -0.40912 -0.40543 -0.39794 -0.39263 -0.38951 -0.36940 -0.36821 -0.36340 -0.34628 -0.32736 -0.32099 -0.31671 -0.28939 -0.27982 -0.26703 -0.25336 -0.24748 -0.24146 -0.23747 -0.23248 -0.21341 -0.13519 -0.08836 -0.06247 -0.02807 -0.01974 0.02863 0.03059 0.05478 0.07421 0.09319 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85941 0.94085 0.89861 0.96927 1.26490 1.21368 0.17999 0.43099 0.44302 1.13277 0.85881 0.99140 0.93602 1.11154 1.14312 1.02739 0.35023 0.32940 0.31996 1.13278 0.85880 0.99317 0.92945 0.94832 1.34400 0.98739 0.26068 0.43664 0.29536 1.13252 0.85918 0.97554 0.85005 1.26335 1.04272 1.07791 0.42836 0.26147 0.36167 1.15966 0.83051 0.89091 0.66243 0.95937 0.99504 0.95238 0.17393 0.17374 0.19383 1.15909 0.83129 0.82242 0.69122 0.95974 1.01857 1.14964 0.09525 0.22423 0.41082 1.17434 0.81379 0.75290 0.47359 0.89904 0.92384 0.78584 -0.08877 -0.20313 0.21243 1.17434 0.81383 0.75503 0.45536 0.92619 0.90389 0.78101 -0.08719 -0.37137 0.20548 1.17428 0.81379 0.75456 0.41199 0.93509 0.77731 0.88221 -0.02412 -0.01158 0.21858 1.17441 0.81392 0.77287 0.32082 0.76813 0.94954 0.82084 -0.07763 -0.01884 0.18206 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-0.362252 0.256135 0.443426 0.067890 0.293869 -0.456820 -0.356281 -0.324041 -0.424224 -0.244556 -0.237520 0.293098 -0.603713 0.246971 0.275306 0.286635 0.247996 0.236056 0.235077 0.347858 0.239727 0.234542 0.269665 0.00000 7.33756906e-02 -8.34693269e-01 -2.72859925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1865 -2.1216 -0.6935 2.2398 -68.3953 -107.1065 -109.0880 7.9316 -5.5717 3.8084 26.4679 -12.2432 -14.2247 7.9316 -5.5717 3.8084 57.8859 -20.2784 -9.7000 -36.9813 32.6042 1.4243 3.5870 10.6705 -7.0003 -1.1797 -3908.9484 -1389.8013 -208.6678 118.8366 -66.6523 65.1572 38.6678 -25.3888 5.9364 -1040.4879 -933.9131 -283.9706 14.7490 -45.6412 7.6477 0 -872.5324781 6.341E-9 3.142E-5 19.6782663,-9.1025169,-10.5757493,5.8969144,-4.1424241,2.8314537 C01 [X(C12H10N2O4)] 0.0733757 -0.8346933 -0.2728599 @ -0.000068662 0.000042948 -0.000037791 -0.000034150 0.000045616 -0.000031730 -0.000009891 -0.000000324 -0.000003728 -0.000032337 0.000071282 -0.000050270 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AuxInfo=1/0/N:18,16,15,14,12,11,13,8,7,10,9,17,6,5,4,2,3,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:28OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;;s7;s5s7;s1s9;s8;s7;s10s11;s8;s12;s14s15;s1s4s6;s6;s11;s12;s13;s14;s15;s16;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000278349 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:18,16,15,14,12,11,13,8,7,10,9,17,6,5,4,2,3,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:28OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;;s7;s5s7;s1s9;s8;s7;s10s11;s8;s12;s14s15;s1s4s6;s6;s11;s12;s13;s14;s15;s16;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28148.inp" -scrdir="/scratch/" chk=000278349-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 000278349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000032 0.039607 0.014418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.240291e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.1149419404 200 472 200 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:18,16,15,14,12,11,13,8,7,10,9,17,6,5,4,2,3,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:28OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;;s7;s5s7;s1s9;s8;s7;s10s11;s8;s12;s14s15;s1s4s6;s6;s11;s12;s13;s14;s15;s16;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.774067 0.000000 2.747089 2.279084 0.000000 2.391870 5.969709 4.424957 0.000000 2.747623 1.293956 1.290687 4.770829 0.000000 2.254465 5.396790 3.778672 2.358061 4.407111 0.000000 3.736174 2.981044 3.548882 5.215067 2.530073 5.885678 0.000000 4.242516 4.378885 4.735146 5.222234 3.833238 6.393252 1.451108 0.000000 2.396812 2.380657 2.376738 4.162024 1.478467 4.499970 1.440617 2.467224 0.000000 1.403320 3.508684 2.917671 2.905981 2.473479 3.572247 2.486792 2.844288 1.405798 0.000000 3.728952 5.068749 5.000634 4.240477 4.294889 5.732559 2.493571 1.432994 2.817690 2.431971 0.000000 4.935242 2.947706 4.042809 6.538393 2.991528 7.002662 1.434642 2.481799 2.541220 3.820538 3.792422 0.000000 2.476551 4.740831 4.284770 2.971580 3.793098 4.379743 2.885297 2.468683 2.456729 1.425561 1.392927 4.318982 0.000000 5.675348 5.369520 5.964159 6.544252 5.017772 7.819830 2.489827 1.433140 3.782266 4.277376 2.494105 2.841463 3.775398 0.000000 6.172847 4.274237 5.406692 7.592300 4.387297 8.286044 2.457559 2.838250 3.801807 4.943194 4.271212 1.397089 5.138392 2.442826 0.000000 6.493419 5.335258 6.245038 7.603948 5.243197 8.654206 2.860256 2.459349 4.298659 5.137115 3.769999 2.460505 4.927747 1.394949 1.429522 0.000000 1.446995 5.069239 3.557830 1.250041 3.945721 1.365596 4.895692 5.207212 3.625395 2.482067 4.439786 6.138748 3.086650 6.616180 7.330719 7.545518 0.000000 3.667373 6.793874 5.015623 2.940650 5.789568 1.466060 7.248844 7.671816 5.892017 4.911870 6.900889 8.378247 5.540951 9.079716 9.642695 9.965379 2.479993 0.000000 4.625139 6.145533 6.068018 4.748772 5.390449 6.487988 3.479051 2.181744 3.913375 3.427270 1.095701 4.661128 2.155954 2.709049 4.895566 4.099267 5.155901 7.548202 0.000000 5.079516 2.296611 3.663048 6.877587 2.665416 6.996399 2.192335 3.475122 2.797818 4.195472 4.679933 1.092371 4.976926 3.933535 2.159511 3.447782 6.315616 8.374596 5.624644 0.000000 2.714967 5.637765 4.969589 2.475936 4.647758 4.177106 3.976035 3.465476 3.435197 2.175012 2.174532 5.409936 1.091018 4.666506 6.205745 5.903318 2.873394 5.150109 2.507736 6.050136 0.000000 6.280764 6.393604 6.872215 6.858115 5.974687 8.365752 3.476386 2.181522 4.646876 4.894660 2.708144 3.937539 4.097764 1.096116 3.443577 2.168694 7.092590 9.555035 2.460005 5.029627 4.806398 0.000000 7.087317 4.721375 6.020633 8.586429 5.037513 9.153017 3.447626 3.933432 4.693697 5.923718 5.366404 2.157863 6.210241 3.430003 1.095205 2.187596 8.269765 10.514781 5.972421 2.479208 7.284577 4.343896 0.000000 7.572169 6.341204 7.307239 8.601668 6.312853 9.731143 3.955066 3.454438 5.393541 6.205034 4.657694 3.445094 5.900301 2.166184 2.190756 1.094920 8.600192 11.028363 4.801884 4.341414 6.826014 2.507359 2.513666 0.000000 2.295080 4.802328 3.352424 3.218814 3.976939 1.021106 5.786364 6.487433 4.351323 3.667372 6.007666 6.774463 4.707918 7.915369 8.116262 8.627864 2.042988 2.171493 6.862415 6.631966 4.686152 8.560989 8.913885 9.719893 0.000000 4.278864 6.984926 5.030947 3.657367 5.995260 2.129087 7.661021 8.206254 6.294945 5.486978 7.558570 8.680107 6.246536 9.601021 9.969517 10.393900 3.187740 1.105015 8.262365 8.576613 5.969150 10.139234 10.778857 11.459202 2.564565 0.000000 4.272476 7.369551 5.786237 3.727506 6.475483 2.127899 7.977251 8.388925 6.602214 5.590002 7.571793 9.117631 6.183477 9.807591 10.396275 10.715612 3.222213 1.104964 8.186930 9.096710 5.715923 10.263712 11.271674 11.783165 2.581592 1.799711 0.000000 3.942198 7.346094 5.519185 2.493550 6.240316 2.091702 7.373442 7.607732 6.114090 5.003785 6.700487 8.586013 5.375137 8.971227 9.771031 9.952262 2.543214 1.101153 7.221465 8.706073 4.836277 9.339207 10.694884 10.981817 3.022832 1.791523 1.794760 0.000000 C12H10N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:18,16,15,14,12,11,13,8,7,10,9,17,6,5,4,2,3,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:28OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;;s7;s5s7;s1s9;s8;s7;s10s11;s8;s12;s14s15;s1s4s6;s6;s11;s12;s13;s14;s15;s16;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8863055 0.2559989 0.2053787 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7288 LenP2D= 24154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -872.076469342673 -871.404229818384 0.672239524289 -871.928724313493 -0.524494495108 -869.840519395753 2.088204917739 -872.454261509036 -2.613742113283 -872.398364599759 0.055896909276 -872.411347908718 -0.012983308959 -872.526693872562 -0.115345963843 -872.531621016244 -0.004927143683 -872.532272560950 -0.000651544706 -872.532422553652 -0.000149992702 -872.532426917180 -0.000004363529 -872.532471180601 -0.000044263420 -872.532470555981 0.000000624620 -872.532471417557 -0.000000861576 -872.532471309279 0.000000108278 -872.532471645061 -0.000000335782 -872.532471654645 -0.000000009584 -872.532471655538 -0.000000000893 -872.532471655570 -0.000000000033 -872.532471655605 -0.000000000035 -872.532471656 21 8.685768053368e+02 -4.553166045296e+03 1.554941826364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083737. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.00D-14 1.15D-09 XBig12= 7.01D+02 1.49D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 5.46D+02 7.74D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 1.33D+00 1.49D-01. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 1.03D-03 3.46D-03. 73 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 2.52D-07 3.86D-05. 16 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 2.70D-11 9.04D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 7.19D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.585 5.109 171.363 -4.627 0.404 78.015 509.102 -4.757 406.571 9.174 -14.006 156.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1581.200S 2018-03-25T14:44:58.000+02:00 -18.82452 -18.80256 -18.80172 -18.76396 -14.21223 -14.04907 -10.06441 -10.00256 -9.97701 -9.94969 -9.94364 -9.94007 -9.93447 -9.93033 -9.92441 -9.92350 -9.92284 -9.92067 -1.11007 -1.02877 -0.95759 -0.95195 -0.87255 -0.82493 -0.77503 -0.74887 -0.70318 -0.69189 -0.67145 -0.63792 -0.59558 -0.58350 -0.55448 -0.54168 -0.53054 -0.49458 -0.48816 -0.46057 -0.45515 -0.44363 -0.44123 -0.44060 -0.43337 -0.40912 -0.40543 -0.39794 -0.39263 -0.38951 -0.36940 -0.36821 -0.36340 -0.34628 -0.32736 -0.32099 -0.31671 -0.28939 -0.27982 -0.26703 -0.25335 -0.24748 -0.24145 -0.23747 -0.23248 -0.21341 -0.13519 -0.08836 -0.06247 -0.02807 -0.01974 0.02863 0.03060 0.05479 0.07421 0.09319 0.09644 0.09904 0.10947 0.11800 0.12225 0.13159 0.13564 0.14269 0.15208 0.16029 0.16233 0.17379 0.18900 0.20164 0.20812 0.21401 0.21927 0.22625 0.23317 0.23902 0.24806 0.25340 0.25980 0.26617 0.27928 0.29496 0.30012 0.30288 0.31639 0.32423 0.32690 0.33891 0.34276 0.34859 0.35359 0.36038 0.36891 0.37139 0.37859 0.38485 0.39297 0.39852 0.40325 0.41590 0.41995 0.43187 0.43894 0.45792 0.46194 0.48203 0.49245 0.49651 0.51969 0.52334 0.53968 0.55281 0.56226 0.56668 0.57886 0.58971 0.60434 0.61337 0.61856 0.62473 0.65191 0.66267 0.66764 0.69945 0.71513 0.72609 0.74415 0.77598 0.79640 0.80258 0.80427 0.83326 0.84213 0.86121 0.87051 0.89916 0.90935 0.91705 0.93299 0.95616 0.97010 0.97322 0.98829 1.00412 1.03148 1.05159 1.06533 1.08693 1.12146 1.13203 1.15553 1.16748 1.20825 1.22215 1.24356 1.30154 1.33687 1.36768 1.42097 1.44909 1.58677 1.64381 1.67052 1.74446 22.22951 22.35086 22.45306 22.52912 22.54883 22.55923 22.58422 22.65302 22.66948 22.71601 22.74642 22.77129 31.32954 31.45141 41.45676 41.50541 41.51664 41.54437 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.333027 -0.200641 -0.186587 -0.252805 0.008184 -0.362277 0.256120 0.443429 0.067922 0.293823 -0.456809 -0.356282 -0.324017 -0.424215 -0.244551 -0.237528 0.293152 -0.603694 0.246965 0.275302 0.286631 0.247991 0.236055 0.235076 0.347860 0.239722 0.234538 0.269661 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C C C C C C C -0.333027 -0.200641 -0.186587 -0.252805 0.008184 -0.014416 0.256120 0.443429 0.067922 0.293823 -0.209844 -0.080979 -0.037385 -0.176224 -0.008495 -0.002451 0.293152 0.140227 0.00000 7.89859436e-02 -8.28908040e-01 -2.88462559e-01 2.63584731e+02 5.10926556e+00 1.71363214e+02 -4.62699839e+00 4.03624108e-01 7.80153849e+01 -4.6100 0.0007 0.0008 0.0010 6.8071 11.1734 19.5051 27.1901 55.9151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3058 27.1394 55.8984 73.7477 93.6842 102.7485 138.5562 163.1085 195.3522 197.5935 234.3933 262.5752 292.0670 327.4539 365.8198 385.8387 415.5018 461.1238 510.8985 522.8773 525.2717 583.7980 603.8842 632.6968 650.8119 661.4704 684.4934 710.2799 729.6230 742.3509 762.7404 784.1764 824.2893 836.7930 850.1515 880.0522 956.1891 959.5621 976.0895 996.3274 1012.1496 1036.2589 1065.6983 1126.5242 1144.2121 1150.7457 1164.6158 1178.4467 1184.4275 1219.7252 1236.5489 1245.4192 1279.4722 1333.3910 1368.7600 1408.1653 1412.3760 1430.7361 1433.8947 1454.8250 1467.1879 1482.2504 1509.5703 1518.1769 1574.4285 1600.1375 1633.3659 1722.2952 2987.7071 3068.9899 3118.3282 3129.2708 3142.0675 3143.9695 3163.1463 3181.5915 3201.1774 3568.9720 6.4381 4.8441 5.8716 11.4251 4.7679 1.0814 4.1925 4.7104 5.2735 5.6176 5.1999 7.3939 7.6337 5.7039 6.5237 5.0091 4.4856 4.2452 4.7494 5.6649 4.5657 4.2636 1.1978 6.6480 5.7201 6.8745 8.9404 5.4131 5.6949 8.0356 1.3611 3.9098 1.6123 4.4672 4.2758 1.5735 1.4880 4.7151 1.4221 1.3485 5.0859 2.3399 5.2105 1.2869 1.7645 1.7109 1.3363 1.6703 1.4449 6.3546 1.7074 3.2201 1.9481 3.2697 4.8715 5.7761 4.1178 3.1552 1.1678 1.6656 1.6406 1.0465 2.6339 1.6438 8.1921 5.9539 6.8814 9.8855 1.0350 1.1028 1.0991 1.0871 1.0909 1.0904 1.0968 1.0968 1.0952 1.0775 0.0014 0.0021 0.0108 0.0366 0.0247 0.0067 0.0474 0.0738 0.1186 0.1292 0.1683 0.3004 0.3837 0.3603 0.5144 0.4394 0.4563 0.5318 0.7304 0.9125 0.7422 0.8562 0.2574 1.5680 1.4275 1.7722 2.4680 1.6090 1.7862 2.6091 0.4665 1.4165 0.6455 1.8430 1.8208 0.7180 0.8016 2.5579 0.7983 0.7887 3.0698 1.4804 3.4865 0.9623 1.3610 1.3349 1.0679 1.3667 1.1943 5.5701 1.5382 2.9427 1.8790 3.4251 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