Gaussian 09 GINC-KIMIK2069 CBGUSER 000075582 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,3,10,6,12,7,9,5,4,8,11,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCC3C3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s4;s5;s2s9;s10s11;s2;s3;s3;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30033.inp" -scrdir="/scratch/" chk=000075582.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075582 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 12 13 13 13 8 11 13 4 6 14 15 5 9 7 10 8 16 17 8 18 19 11 20 12 21 12 22 23 24 25 1.231 1.361 1.4268 1.5065 1.5212 1.0971 1.0964 1.4063 1.4027 1.5078 1.4033 1.5081 1.0959 1.095 1.5108 1.0959 1.0959 1.3943 1.0877 1.3945 1.0875 1.3918 1.0846 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 6 6 14 3 3 5 4 4 7 3 3 3 8 8 16 5 5 5 8 8 18 1 1 6 4 4 11 5 5 12 2 2 9 10 10 11 2 2 2 23 23 24 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 6 14 15 14 15 15 5 9 9 7 10 10 8 16 17 16 17 17 8 18 19 18 19 19 6 7 7 11 20 20 12 21 21 9 12 12 11 22 22 23 24 25 24 25 25 117.0787 111.9191 108.1141 110.2212 110.0638 108.6896 107.7478 120.7564 119.6172 119.5704 122.0082 119.2739 118.7178 109.3865 111.5716 110.066 108.1794 109.3818 108.2078 114.2535 109.1628 108.8583 107.2588 107.7866 109.4357 121.4308 121.2401 117.1192 120.544 119.9729 119.483 120.6689 120.1032 119.2277 119.9962 120.0348 119.9689 119.963 116.1492 123.8874 111.5562 111.5581 107.1658 112.2692 106.9658 106.9708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 6 6 14 14 15 15 4 4 4 14 14 14 15 15 15 3 3 9 9 3 3 5 5 4 4 4 10 10 10 4 4 7 7 3 3 16 16 17 17 5 5 18 18 19 19 4 4 20 20 5 5 21 21 2 2 9 9 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 9 12 23 24 25 5 9 5 9 5 9 8 16 17 8 16 17 8 16 17 7 10 7 10 11 20 11 20 8 18 19 8 18 19 12 21 12 21 1 7 1 7 1 7 1 6 1 6 1 6 2 12 2 12 11 22 11 22 10 22 10 22 179.8859 -0.0087 63.2514 -63.2027 -179.9792 -29.9103 152.8225 91.4696 -85.7976 -150.9958 31.7371 53.5821 -66.0731 173.7862 -66.6665 173.6784 53.5376 175.5496 55.8944 -64.2464 1.4589 -178.4213 178.7273 -1.1528 178.4942 -1.5642 1.1944 -178.8641 1.4831 121.5537 -119.0435 -178.6361 -58.5655 60.8373 0.448 -179.7234 -179.4361 0.3924 131.9538 -53.25 -106.3244 68.4719 11.3318 -173.8719 -159.7068 25.4863 79.1633 -95.6435 -38.5854 146.6077 179.5944 -0.5109 -0.3475 179.5472 0.2364 -179.9823 -179.5936 0.1877 179.6865 -0.0769 -0.2082 -179.9716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4901 LenP2D= 17130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.35D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00423 0.01096 0.01327 0.01364 0.01626 0.02092 0.02108 0.02144 0.02173 0.02179 0.02191 0.02227 0.02355 0.02982 0.04251 0.04553 0.05482 0.06128 0.06411 0.08494 0.09118 0.09477 0.10156 0.10431 0.10697 0.11148 0.12379 0.14240 0.15881 0.15993 0.16020 0.16038 0.16600 0.19762 0.21311 0.21690 0.22632 0.23058 0.23767 0.24538 0.25272 0.27050 0.28773 0.29535 0.30230 0.31087 0.32195 0.33592 0.33878 0.34005 0.34095 0.34147 0.34209 0.34238 0.34318 0.34490 0.35082 0.35106 0.35940 0.36704 0.40782 0.42291 0.44794 0.45932 0.46761 0.47551 0.52881 0.88892 RFO step: Lambda=-8.10515490D-09. 1 2 3 0.00200110 0.00000392 0.00000000 0.00001535 0.00001508 0.00001508 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 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 2.37832 2.65509 2.76686 2.87475 2.92700 2.09767 2.08699 2.69516 2.65873 2.87098 2.66465 2.89318 2.09696 2.08792 2.90415 2.08592 2.10603 2.67879 2.06933 2.67362 2.07238 2.67601 2.06703 2.09321 2.09319 2.07850 2.04989 1.92765 1.91747 1.93423 1.90207 1.92101 1.86002 2.05286 2.13600 2.09416 2.07336 2.07791 2.13174 1.97456 1.90912 1.96133 1.86323 1.89021 1.85936 1.98982 1.96636 1.91728 1.89484 1.83843 1.84750 2.12960 2.11875 2.03478 2.10101 2.11454 2.06764 2.11910 2.08626 2.07783 2.00987 2.17619 2.09711 2.07703 2.08850 2.11764 1.94393 1.94348 1.83517 1.91152 1.91406 1.91429 -3.13955 -0.00457 1.07225 -1.06703 -3.13901 -0.75306 2.36879 1.34568 -1.81565 -2.88665 0.23521 0.92360 -1.15089 3.07096 -1.18436 3.02434 0.96301 3.06493 0.99044 -1.07089 -0.04261 3.11885 3.11823 -0.00350 -3.12774 0.01124 -0.00634 3.13264 0.66370 2.83337 -1.39479 -2.49840 -0.32873 1.72629 0.00966 -3.13301 -3.11137 0.02914 2.80419 -0.32565 -1.37816 1.77519 0.61795 -2.51190 2.70334 -0.44992 0.49580 -2.65746 -1.47663 1.65329 -3.13765 0.01023 0.00649 -3.12882 -0.00585 3.14151 3.13683 0.00100 -3.13883 -0.00310 -0.00415 3.13157 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00002 0.00004 -0.00016 0.00002 -0.00003 0.00003 0.00010 -0.00008 -0.00004 0.00000 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00011 0.00008 -0.00011 0.00000 -0.00009 0.00000 0.00031 -0.00027 -0.00003 0.00047 -0.00007 -0.00040 -0.00022 -0.00016 -0.00002 0.00013 0.00001 0.00028 0.00061 -0.00036 0.00019 -0.00032 0.00012 -0.00028 -0.00001 -0.00029 0.00030 0.00008 -0.00004 -0.00004 0.00011 -0.00006 -0.00005 0.00001 0.00002 -0.00004 -0.00004 0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00002 0.00003 -0.00002 0.00000 0.00005 0.00002 0.00129 0.00134 0.00142 0.00147 0.00140 0.00145 0.00084 0.00091 0.00068 0.00066 0.00074 0.00050 0.00072 0.00079 0.00056 -0.00014 0.00005 -0.00018 0.00001 -0.00007 -0.00009 -0.00001 -0.00004 -0.00312 -0.00336 -0.00381 -0.00331 -0.00355 -0.00400 0.00001 -0.00002 0.00020 0.00017 -0.00384 -0.00408 -0.00408 -0.00431 -0.00368 -0.00391 0.00497 0.00521 0.00525 0.00549 0.00565 0.00588 -0.00005 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00003 0.00007 0.00005 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 -0.00006 -0.00003 0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00005 0.00021 -0.00017 -0.00017 -0.00017 -0.00002 -0.00005 -0.00009 -0.00013 -0.00007 -0.00010 0.00002 0.00002 0.00003 0.00006 0.00006 0.00007 0.00005 0.00005 0.00006 0.00004 0.00002 0.00007 0.00006 0.00002 0.00006 -0.00001 0.00002 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00006 -0.00007 -0.00001 -0.00009 -0.00003 0.00012 -0.00004 0.00013 -0.00003 0.00010 -0.00005 -0.00010 0.00006 -0.00014 0.00001 -0.00014 0.00001 0.00014 -0.00002 0.00010 -0.00005 0.00004 0.00000 -0.00002 -0.00006 -0.00016 -0.00013 0.00000 0.00004 0.00005 0.00000 0.00000 -0.00005 -0.00003 -0.00003 0.00001 -0.00002 0.00005 0.00006 0.00006 -0.00017 0.00000 -0.00003 0.00006 0.00009 -0.00010 -0.00005 0.00000 -0.00007 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00012 0.00009 -0.00011 -0.00006 -0.00006 0.00002 0.00033 -0.00030 -0.00003 0.00053 -0.00009 -0.00044 -0.00016 -0.00016 -0.00002 0.00012 -0.00002 0.00027 0.00068 -0.00033 0.00012 -0.00038 0.00015 -0.00028 -0.00004 -0.00035 0.00040 0.00009 -0.00004 -0.00004 0.00012 -0.00006 -0.00006 0.00003 0.00002 -0.00004 -0.00004 0.00005 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00001 0.00000 0.00008 0.00019 -0.00017 -0.00012 -0.00015 0.00127 0.00129 0.00133 0.00135 0.00134 0.00135 0.00088 0.00094 0.00072 0.00073 0.00080 0.00058 0.00078 0.00084 0.00062 -0.00010 0.00008 -0.00011 0.00007 -0.00005 -0.00004 -0.00003 -0.00002 -0.00317 -0.00341 -0.00389 -0.00335 -0.00359 -0.00406 -0.00006 -0.00003 0.00011 0.00014 -0.00373 -0.00411 -0.00394 -0.00433 -0.00358 -0.00397 0.00487 0.00526 0.00511 0.00549 0.00551 0.00590 0.00008 -0.00002 0.00008 -0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00009 -0.00007 0.00002 0.00004 2.37837 2.65508 2.76686 2.87470 2.92697 2.09764 2.08699 2.69514 2.65877 2.87104 2.66471 2.89302 2.09696 2.08788 2.90421 2.08601 2.10592 2.67874 2.06933 2.67355 2.07239 2.67601 2.06702 2.09321 2.09319 2.07849 2.04992 1.92777 1.91756 1.93412 1.90202 1.92095 1.86003 2.05319 2.13570 2.09413 2.07389 2.07782 2.13130 1.97441 1.90896 1.96131 1.86335 1.89019 1.85963 1.99050 1.96603 1.91740 1.89446 1.83858 1.84723 2.12955 2.11840 2.03518 2.10109 2.11450 2.06759 2.11921 2.08620 2.07777 2.00989 2.17621 2.09706 2.07699 2.08855 2.11763 1.94392 1.94350 1.83520 1.91147 1.91407 1.91430 -3.13947 -0.00438 1.07208 -1.06715 -3.13915 -0.75180 2.37007 1.34701 -1.81431 -2.88531 0.23656 0.92447 -1.14995 3.07168 -1.18363 3.02513 0.96358 3.06571 0.99128 -1.07027 -0.04271 3.11893 3.11812 -0.00343 -3.12779 0.01120 -0.00637 3.13262 0.66053 2.82996 -1.39868 -2.50175 -0.33232 1.72222 0.00960 -3.13304 -3.11126 0.02928 2.80047 -0.32976 -1.38210 1.77086 0.61437 -2.51586 2.70821 -0.44466 0.50091 -2.65197 -1.47112 1.65919 -3.13756 0.01021 0.00656 -3.12885 -0.00583 3.14152 3.13681 0.00097 -3.13892 -0.00317 -0.00413 3.13161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.013828 0.002001 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.625665e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 12 13 13 13 8 11 13 4 6 14 15 5 9 7 10 8 16 17 8 18 19 11 20 12 21 12 22 23 24 25 1.2586 1.405 1.4642 1.5213 1.5489 1.11 1.1044 1.4262 1.4069 1.5193 1.4101 1.531 1.1097 1.1049 1.5368 1.1038 1.1145 1.4176 1.095 1.4148 1.0967 1.4161 1.0938 1.1077 1.1077 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 4 6 6 14 3 3 5 4 4 7 3 3 3 8 8 16 5 5 5 8 8 18 1 1 6 4 4 11 5 5 12 2 2 9 10 10 11 2 2 2 23 23 24 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 6 14 15 14 15 15 5 9 9 7 10 10 8 16 17 16 17 17 8 18 19 18 19 19 6 7 7 11 20 20 12 21 21 9 12 12 11 22 22 23 24 25 24 25 25 117.4498 110.4463 109.863 110.8232 108.9807 110.0656 106.5711 117.6202 122.3836 119.9866 118.7949 119.0553 122.1395 113.1342 109.3848 112.3759 106.7553 108.3008 106.5337 114.0082 112.664 109.8523 108.5663 105.3341 105.8542 122.0169 121.3954 116.5842 120.3787 121.1543 118.4668 121.4153 119.5337 119.0509 115.1569 124.6866 120.1554 119.0049 119.6623 121.332 111.3789 111.3534 105.1474 109.5219 109.6677 109.6809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 6 6 14 14 15 15 4 4 4 14 14 14 15 15 15 3 3 9 9 3 3 5 5 4 4 4 10 10 10 4 4 7 7 3 3 16 16 17 17 5 5 18 18 19 19 4 4 20 20 5 5 21 21 2 2 9 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 13 13 13 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 9 12 23 24 25 5 9 5 9 5 9 8 16 17 8 16 17 8 16 17 7 10 7 10 11 20 11 20 8 18 19 8 18 19 12 21 12 21 1 7 1 7 1 7 1 6 1 6 1 6 2 12 2 12 11 22 11 22 10 22 10 -179.8831 -0.2617 61.4354 -61.1366 -179.8518 -43.1474 135.7216 77.1017 -104.0294 -165.3926 13.4763 52.9181 -65.9412 175.9533 -67.8588 173.2818 55.1763 175.6073 56.748 -61.3576 -2.4414 178.6969 178.6613 -0.2003 -179.2065 0.644 -0.3635 179.487 38.0274 162.3402 -79.9158 -143.1478 -18.835 98.909 0.5536 -179.5085 -178.2682 1.6697 160.6685 -18.6582 -78.9626 101.7107 35.4058 -143.921 154.8901 -25.7786 28.4075 -152.2613 -84.6049 94.7264 -179.7739 0.5862 0.3717 -179.2683 -0.3349 179.9955 179.7269 0.0573 -179.8415 -0.1777 -0.2379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 164.11649999999997 AuxInfo=1/0/N:13,3,10,6,12,7,9,5,4,8,11,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCC3C3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s4;s5;s2s9;s10s11;s2;s3;s3;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.651813 0.000000 3.496594 4.900725 0.000000 4.066025 3.669696 1.506489 0.000000 3.657410 4.166407 2.532603 1.406313 0.000000 2.392860 6.107211 1.521178 2.508867 2.880819 0.000000 2.393026 5.673544 2.976158 2.549357 1.507846 2.575654 0.000000 1.230951 6.473308 2.472126 2.879964 2.535246 1.508117 1.510759 0.000000 5.462289 2.386159 2.515059 1.402652 2.427354 3.768205 3.826084 4.282373 0.000000 4.860974 3.655781 3.813010 2.424273 1.403330 4.260583 2.505274 3.828399 2.784831 0.000000 6.323188 1.360954 3.802232 2.428874 2.805459 4.900159 4.312669 5.147943 1.394331 2.412600 0.000000 6.073127 2.384461 4.308449 2.802448 2.431125 5.097587 3.797399 4.966067 2.412520 1.394506 1.391844 0.000000 8.604729 1.426797 6.159988 4.806252 4.981850 7.264178 6.440567 7.450172 3.670295 4.102149 2.378196 2.707896 0.000000 3.559093 5.263499 1.097135 2.121549 3.033284 2.159351 3.363522 2.770505 2.973809 4.267356 4.225724 4.748006 6.522068 0.000000 4.393971 4.920746 1.096359 2.147856 3.387870 2.141220 3.972164 3.417597 2.657227 4.542499 4.030259 4.798473 6.272795 1.771732 0.000000 3.001953 6.164903 2.177328 2.831791 3.115267 1.095883 2.882644 2.122887 3.963451 4.356193 4.994102 5.154358 7.272216 3.079063 2.471389 0.000000 2.521853 7.000276 2.157748 3.452069 3.927188 1.094958 3.491616 2.137608 4.624206 5.322078 5.850154 6.139409 8.219965 2.455137 2.502493 1.774761 0.000000 2.812619 6.115558 3.739614 3.257780 2.135253 3.088784 1.095858 2.113214 4.443444 2.778205 4.779964 4.102983 6.762848 4.305698 4.613129 3.029449 3.999995 0.000000 2.578657 6.097570 3.695412 3.239938 2.131371 3.412567 1.095871 2.120095 4.418197 2.789152 4.764932 4.103794 6.752519 3.799356 4.762772 3.891548 4.188923 1.789147 0.000000 6.046070 2.620356 2.715724 2.162192 3.414463 4.116531 4.707709 4.904877 1.087737 3.872513 2.149473 3.394712 4.038162 3.070491 2.454448 4.328966 4.793474 5.358649 5.324222 0.000000 5.054570 4.528148 4.693377 3.413102 2.164027 4.900636 2.700407 4.187563 3.872297 1.087539 3.392857 2.146724 4.716844 5.113301 5.497066 4.957648 5.948118 2.704292 2.732691 4.959932 0.000000 6.960215 2.692142 5.391288 3.885167 3.384444 6.132781 4.615737 5.901091 3.420157 2.110477 2.190194 1.084594 2.408353 5.808515 5.871691 6.143307 7.187999 4.792593 4.800319 4.324372 2.403650 0.000000 8.680115 2.093739 6.429626 5.026337 5.031117 7.365233 6.424699 7.515291 4.033186 4.033502 2.718691 2.718058 1.095283 6.938030 6.553521 7.226741 8.373637 6.568805 6.806450 4.519660 4.515188 2.227703 0.000000 8.601450 2.093766 6.420548 5.028194 5.027564 7.517763 6.416027 7.515748 4.031888 4.029929 2.718377 2.717525 1.095288 6.648455 6.685807 7.642663 8.478004 6.798579 6.549317 4.515599 4.509212 2.228138 1.818938 0.000000 9.580994 2.038852 6.939381 5.676822 5.993847 8.121990 7.473798 8.414699 4.424556 5.181647 3.273059 3.787734 1.094976 7.270498 6.928690 8.122861 9.033062 7.815747 7.801747 4.568093 5.811717 3.486133 1.760266 1.760327 0.000000 2.4294638 0.4215980 0.3664431 -9.91361 -9.90720 -9.90605 -9.90469 -9.90274 -9.90136 -9.89899 -9.89766 -0.99391 -0.96523 -0.79804 -0.74469 -0.71335 -0.67600 -0.67539 -0.62525 -0.58942 -0.55479 -0.52913 -0.48786 -0.47520 -0.44235 -0.43762 -0.42803 -0.42261 -0.40556 -0.39940 -0.38845 -0.37353 -0.36501 -0.35750 -0.35076 -0.34313 -0.33330 -0.31535 -0.30160 -0.29826 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79274 -18.75130 -9.98459 -9.96086 -9.94970 -9.91361 -9.90720 -9.90605 -9.90469 -9.90274 -9.90136 -9.89899 -9.89766 -0.99391 -0.96523 -0.79804 -0.74469 -0.71335 -0.67600 -0.67539 -0.62525 -0.58942 -0.55479 -0.52913 -0.48786 -0.47520 -0.44235 -0.43762 -0.42803 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13249 0.85918 0.97624 0.84662 1.09775 1.31599 0.97479 0.22656 0.41498 0.33131 1.13220 0.85948 0.93899 0.87883 0.98110 1.18228 1.31206 0.13163 0.35270 0.47026 1.17419 0.81418 0.72258 0.65052 0.87210 0.91024 0.92382 0.09751 0.18227 0.21758 1.17435 0.81383 0.75315 0.40416 0.91866 0.91429 0.76885 -0.11921 -0.16910 0.20385 1.17430 0.81390 0.74818 0.40100 0.90156 0.91744 0.80078 -0.06152 -0.17373 0.20845 1.17420 0.81415 0.72635 0.64054 0.91530 0.88493 0.91179 0.14791 0.12919 0.19376 1.17416 0.81411 0.72645 0.64796 0.88220 0.90941 0.94061 0.09759 0.17954 0.24360 1.17463 0.81382 0.79467 0.34162 0.86730 0.91491 0.67792 0.05294 0.06289 0.14995 1.17426 0.81400 0.74434 0.55756 0.91697 0.93827 0.80558 0.12163 0.24531 0.25230 1.17434 0.81396 0.74906 0.55800 0.92734 0.94064 0.76479 0.02411 0.18028 0.24547 1.17437 0.81397 0.77836 0.25528 0.80481 0.94949 0.82060 -0.06406 -0.08836 0.18905 1.17425 0.81406 0.74497 0.52736 0.94268 0.91813 0.80826 0.09955 0.10288 0.28657 1.17428 0.81430 0.74877 0.67833 0.82920 0.86599 0.97252 0.14625 0.15098 0.18234 0.51494 0.24016 0.51697 0.24641 0.51132 0.24590 0.51297 0.23265 0.50913 0.23899 0.50983 0.22882 0.51591 0.22190 0.52130 0.24062 0.52027 0.22717 0.51677 0.26035 0.51670 0.26008 0.51649 0.23295 3.7168 -0.5728 -0.9940 3.8898 -84.1106 -70.4325 -76.9839 -10.2692 3.5310 0.8304 -6.9349 6.7432 0.1918 -10.2692 3.5310 0.8304 155.9139 -1.9332 1.5429 -9.1959 -4.3450 -16.9172 -9.6395 0.4477 -0.3377 -2.0891 -3172.3521 -585.0915 -121.6068 -133.1106 55.8849 16.8860 1.1481 -3.4774 -0.7670 -613.1386 -522.1354 -126.8547 7.9021 0.1592 8.4564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,3,10,6,12,7,9,5,4,8,11,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCC3C3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s4;s5;s2s9;s10s11;s2;s3;s3;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.705341 0.000000 3.730160 4.947631 0.000000 4.217260 3.689254 1.521251 0.000000 3.698587 4.238142 2.521905 1.426215 0.000000 2.443574 6.042374 1.548899 2.521808 2.905971 0.000000 2.441498 5.755476 2.863884 2.535666 1.519255 2.609914 0.000000 1.258553 6.506754 2.570298 2.964137 2.563170 1.531007 1.536812 0.000000 5.574133 2.382610 2.566381 1.406938 2.453435 3.730441 3.832498 4.334447 0.000000 4.799618 3.760941 3.819637 2.444537 1.410073 4.250725 2.564319 3.802374 2.814243 0.000000 6.361660 1.405011 3.863021 2.450741 2.836669 4.862974 4.355347 5.170081 1.417553 2.439253 0.000000 6.042585 2.498777 4.360852 2.840475 2.463689 5.080459 3.867089 4.962581 2.455922 1.414821 1.416086 0.000000 8.702822 1.464157 6.272592 4.901297 5.143521 7.275776 6.640570 7.555101 3.723557 4.302493 2.452426 2.888979 0.000000 3.947609 5.496289 1.110040 2.166542 2.941001 2.179382 3.025410 2.877050 3.183680 4.240604 4.421566 4.855533 6.798761 0.000000 4.591643 4.929544 1.104385 2.174474 3.437711 2.189187 3.944300 3.516831 2.684539 4.605467 4.092303 4.884411 6.347594 1.775141 0.000000 2.859140 5.917263 2.184350 2.811888 3.220878 1.109662 3.171016 2.134213 3.782822 4.381369 4.823891 5.078584 7.113494 3.093605 2.500630 0.000000 2.625327 6.996689 2.218739 3.497950 3.947538 1.104878 3.449967 2.151062 4.651595 5.320611 5.872359 6.158459 8.283038 2.520373 2.572730 1.774800 0.000000 2.596716 6.303900 3.928318 3.457017 2.195206 3.482516 1.103821 2.158810 4.634698 2.724432 4.906224 4.130633 7.004785 4.126118 4.985797 3.865940 4.281852 0.000000 2.877169 6.199816 3.110047 2.980402 2.167979 3.099333 1.114461 2.123595 4.258659 3.150109 4.831813 4.392155 7.099222 2.855690 4.207922 3.912810 3.728171 1.769910 0.000000 6.221546 2.555545 2.809818 2.184651 3.454760 4.093348 4.718723 4.993832 1.095045 3.909001 2.165264 3.436609 4.016622 3.398735 2.483831 4.101310 4.853150 5.600050 5.079037 0.000000 4.920561 4.660019 4.692090 3.439602 2.171514 4.897757 2.778996 4.132352 3.910880 1.096655 3.430064 2.170533 4.958227 5.036315 5.565089 5.038400 5.934426 2.499627 3.323789 5.005578 0.000000 6.919838 2.793203 5.454233 3.934181 3.446920 6.127995 4.737835 5.910174 3.455321 2.174835 2.193774 1.093824 2.589821 5.928496 5.962966 6.077172 7.215671 4.817221 5.245076 4.347711 2.488675 0.000000 8.603907 2.133804 6.549452 5.135533 5.198763 7.352353 6.646278 7.534464 4.094201 4.229165 2.777939 2.875725 1.107679 7.189257 6.683828 7.065473 8.400518 6.873053 7.241616 4.513945 4.751075 2.381235 0.000000 8.860523 2.133482 6.552397 5.132251 5.194606 7.598100 6.632224 7.720225 4.093562 4.228203 2.775428 2.874662 1.107669 6.932795 6.756882 7.571208 8.613962 6.940664 6.962569 4.517584 4.752597 2.385696 1.809389 0.000000 9.644050 2.048206 6.994294 5.721792 6.122544 8.065391 7.634873 8.475515 4.430551 5.368490 3.329495 3.961715 1.099897 7.518272 6.925307 7.868968 9.028211 8.052734 8.074953 4.482093 6.054634 3.683628 1.804667 1.804805 0.000000 2.2477083 0.4124239 0.3614179 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= 150 150 150 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4887 LenP2D= 17004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.03D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.810799417546 -575.846900454106 -0.036101036560 -575.980958951980 -0.134058497874 -575.510173575186 0.470785376794 -576.000913667545 -0.490740092359 -576.047213380915 -0.046299713370 -576.047453196977 -0.000239816062 -576.047499754304 -0.000046557327 -576.047505115615 -0.000005361312 -576.047627407681 -0.000122292065 -576.047627404107 0.000000003574 -576.047627562952 -0.000000158845 -576.047627614217 -0.000000051264 -576.047627625979 -0.000000011763 -576.047627626634 -0.000000000655 -576.047627626663 -0.000000000029 -576.047627626656 0.000000000007 -576.047627627 17 5.740441896155e+02 -2.857904170637e+03 9.504677986034e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46229178e+00 -2.25349408e-01 -3.91067679e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.039932680 -0.011251567 0.016864901 0.015109022 0.032541889 0.002273625 0.007565540 0.003605645 -0.004366865 0.005323342 0.004212602 0.001930932 -0.002364693 -0.006773129 -0.004443486 -0.004461685 0.002030060 0.006290549 0.006722978 0.007394087 0.007590344 0.015146027 0.005040071 -0.018737280 -0.002078022 0.010551899 -0.000214296 -0.003455964 0.002782348 0.000137013 -0.004504750 -0.010207435 -0.000237262 -0.007388070 -0.025426384 -0.001544110 0.020123701 0.001112309 0.000107275 -0.003909792 0.003700415 0.006220349 0.003147417 0.006015359 0.000871736 0.004070816 0.000272405 -0.007555949 -0.006545821 0.001023049 -0.000677954 -0.003809209 -0.007508104 -0.004339419 -0.004771601 -0.007931585 0.001230885 0.002233543 0.004985387 -0.000075518 -0.002057256 -0.005946821 -0.000460724 0.006986867 0.000115165 -0.000097107 -0.001658475 -0.007975280 -0.004526191 -0.001673548 -0.008493778 0.003319686 0.002182315 0.006131394 0.000438865 0.039932680 0.009272453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -576.059899936028 -576.060150797274 -0.000250861246 -576.060152507983 -0.000001710709 -576.060153360978 -0.000000852995 -576.060243109782 -0.000089748804 -576.060242921879 0.000000187903 -576.060243328410 -0.000000406531 -576.060243381423 -0.000000053013 -576.060243397402 -0.000000015979 -576.060243398270 -0.000000000868 -576.060243398311 -0.000000000041 -576.060243398328 -0.000000000017 -576.060243398315 0.000000000013 -576.060243398 13 5.732161945161e+02 -2.835582670273e+03 9.398364764416e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794260 -18.754671 -9.991902 -9.966198 -9.953496 -9.918502 -9.913853 -9.912415 -9.912261 -9.910610 -9.910552 -9.908970 -9.903629 -0.969619 -0.951097 -0.792397 -0.738454 -0.706220 -0.671720 -0.667832 -0.621809 -0.590622 -0.550037 -0.526188 -0.480358 -0.472640 -0.439297 -0.431494 -0.427358 -0.414786 -0.400388 -0.391415 -0.384774 -0.370813 -0.366179 -0.355251 -0.347848 -0.346539 -0.327849 -0.313247 -0.307655 -0.291674 -0.280596 -0.272051 -0.225058 -0.203940 -0.187847 -0.065163 -0.040264 -0.028287 0.041472 0.079495 0.090510 0.092492 0.093273 0.110529 0.118379 0.126975 0.140497 0.142126 0.152382 0.158530 0.165272 0.167056 0.172058 0.179731 0.188033 0.194600 0.203802 0.214763 0.227648 0.230718 0.232821 0.257433 0.262346 0.285010 0.286529 0.290542 0.305311 0.312091 0.318825 0.337820 0.346747 0.352153 0.358206 0.365429 0.376146 0.386432 0.399707 0.401753 0.415031 0.417163 0.426828 0.433595 0.444777 0.457898 0.468358 0.479269 0.502340 0.522926 0.529780 0.540890 0.560232 0.566350 0.615400 0.629911 0.658483 0.667753 0.712127 0.717339 0.743282 0.763320 0.789414 0.806404 0.826671 0.859920 0.865395 0.879728 0.901204 0.931527 0.957618 0.974456 0.987864 1.015626 1.042439 1.047942 1.052808 1.080676 1.104213 1.109637 1.124008 1.168196 1.216241 1.225782 1.275188 1.317413 1.338050 1.438292 1.451337 1.660574 1.782430 22.287290 22.445455 22.509794 22.532169 22.582444 22.603563 22.639088 22.666165 22.697186 22.718519 22.796068 41.538835 41.556429 29.116530 29.117042 15.957451 15.956967 15.958336 15.954504 15.954459 15.956784 15.954790 15.954680 15.955937 15.954683 15.953365 2.538506 2.638581 1.486976 1.512531 1.538173 1.605956 1.619753 1.710062 1.463820 1.378710 1.703124 1.453755 1.273092 1.386541 1.108932 1.417444 1.157658 1.299036 1.491700 1.123540 1.276009 1.560106 1.658536 1.253435 1.277952 1.202639 1.700107 1.590235 1.760985 1.964036 1.536887 1.177734 2.107328 1.888690 1.959357 1.416349 1.640824 1.898655 1.108331 1.280386 1.298722 1.566531 1.196965 1.213442 1.162038 1.269674 1.407573 1.539917 1.267634 1.191196 1.261685 1.606378 1.307547 1.511547 1.328289 1.505683 1.381260 1.118250 1.137540 1.479147 1.702080 1.255249 1.604286 1.300304 1.997849 1.460466 1.575948 1.509636 1.863301 1.914133 1.830629 1.806840 1.626593 1.936761 2.041195 2.001694 2.074364 1.898479 1.738015 1.885396 1.864465 1.907962 2.108091 2.172748 1.795277 2.488461 1.694387 1.867654 2.748680 2.485529 2.165851 2.732872 2.451275 2.395411 2.144660 2.320069 2.380221 2.222613 2.532686 2.723853 2.628852 2.364448 2.897326 2.856385 2.788188 3.010569 2.947139 2.845984 2.840007 2.883627 3.057952 2.521251 2.867476 2.633148 2.759789 2.707041 2.790844 2.727773 2.836038 2.707656 2.708310 2.860232 2.676469 2.765134 2.837232 2.976724 5.131406 5.380439 57.412375 57.412009 57.390869 57.407708 57.405129 57.405120 57.393423 57.397049 57.385045 57.397080 57.385913 105.844583 105.841634 5.732161945161D+02 PT3001.800S 2017-06-10T09:01:55.000+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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.175903 -0.239532 -0.564994 0.337181 0.269640 -0.538134 -0.615630 0.149366 -0.570218 -0.378011 0.366494 -0.418704 -0.562965 0.244897 0.236623 0.242772 0.254377 0.251886 0.261347 0.262196 0.238081 0.252561 0.222888 0.223226 0.250557 0.00000 -9.91850 -9.91385 -9.91242 -9.91226 -9.91061 -9.91055 -9.90897 -9.90363 -0.96962 -0.95110 -0.79240 -0.73845 -0.70622 -0.67172 -0.66783 -0.62181 -0.59062 -0.55004 -0.52619 -0.48036 -0.47264 -0.43930 -0.43149 -0.42736 -0.41479 -0.40039 -0.39142 -0.38477 -0.37081 -0.36618 -0.35525 -0.34785 -0.34654 -0.32785 -0.31325 -0.30766 -0.29167 -0.28060 -0.27205 -0.22506 -0.20394 -0.18785 -0.06516 -0.04026 -0.02829 0.04147 0.07949 0.09051 0.09249 0.09327 0.11053 0.11838 0.12698 0.14050 0.14213 0.15238 0.15853 0.16527 0.16706 0.17206 0.17973 0.18803 0.19460 0.20380 0.21476 0.22765 0.23072 0.23282 0.25743 0.26235 0.28501 0.28653 0.29054 0.30531 0.31209 0.31883 0.33782 0.34675 0.35215 0.35821 0.36543 0.37615 0.38643 0.39971 0.40175 0.41503 0.41716 0.42683 0.43359 0.44478 0.45790 0.46836 0.47927 0.50234 0.52293 0.52978 0.54089 0.56023 0.56635 0.61540 0.62991 0.65848 0.66775 0.71213 0.71734 0.74328 0.76332 0.78941 0.80640 0.82667 0.85992 0.86540 0.87973 0.90120 0.93153 0.95762 0.97446 0.98786 1.01563 1.04244 1.04794 1.05281 1.08068 1.10421 1.10964 1.12401 1.16820 1.21624 1.22578 1.27519 1.31741 1.33805 1.43829 1.45134 1.66057 1.78243 22.28729 22.44545 22.50979 22.53217 22.58244 22.60356 22.63909 22.66616 22.69719 22.71852 22.79607 41.53883 41.55643 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13255 0.85914 0.97826 0.86185 1.06150 1.30927 0.99447 0.24973 0.41675 0.34257 1.13233 0.85936 0.94533 0.90143 0.95799 1.16089 1.31003 0.15385 0.36931 0.47866 1.17424 0.81420 0.71948 0.68258 0.87185 0.91082 0.89968 0.13489 0.18941 0.17073 1.17439 0.81387 0.75329 0.41255 0.91205 0.90580 0.76680 -0.11355 -0.21936 0.20174 1.17433 0.81396 0.74808 0.41506 0.89172 0.91143 0.79905 -0.08031 -0.21449 0.19469 1.17426 0.81419 0.72583 0.64461 0.90878 0.87173 0.90137 0.16000 0.12905 0.18034 1.17421 0.81412 0.72259 0.70270 0.87430 0.91514 0.91416 0.11839 0.21488 0.22561 1.17474 0.81390 0.79883 0.34937 0.82691 0.90866 0.68314 0.05269 0.05665 0.14084 1.17431 0.81401 0.74576 0.57389 0.91035 0.93305 0.79553 0.14079 0.24323 0.25677 1.17438 0.81400 0.75029 0.56392 0.91208 0.93599 0.76506 0.08065 0.18286 0.24994 1.17447 0.81401 0.77632 0.31525 0.78485 0.93300 0.80994 -0.06222 -0.08749 0.19705 1.17431 0.81413 0.74458 0.53743 0.92886 0.90253 0.80742 0.09923 0.08405 0.28563 1.17435 0.81432 0.74823 0.68656 0.79434 0.87992 0.96079 0.12824 0.16424 0.18623 0.50971 0.27385 0.51329 0.25435 0.50383 0.24678 0.50754 0.24090 0.50771 0.23262 0.50096 0.25280 0.51223 0.22497 0.51634 0.24736 0.51556 0.24170 0.51171 0.26764 0.51173 0.26770 0.51301 0.24204 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.206095 -0.269163 -0.567884 0.392419 0.346472 -0.510163 -0.676097 0.194281 -0.587692 -0.429173 0.344816 -0.378168 -0.537222 0.216440 0.232357 0.249393 0.251553 0.259672 0.246237 0.262797 0.236297 0.242740 0.220656 0.220574 0.244951 0.00000 1.42832509e+00 -2.26936073e-02 3.88412980e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6304 -0.0577 0.9872 3.7627 -81.7601 -71.0669 -78.8095 -11.3498 -7.6043 -0.9030 -4.5479 6.1452 -1.5973 -11.3498 -7.6043 -0.9030 154.9002 3.7027 19.4392 -7.1618 6.0068 29.0264 -4.5500 4.6432 5.7619 7.0033 -3127.1468 -589.4109 -166.9517 -163.1104 -218.5407 -0.2525 -8.6962 -77.7712 -17.8547 -623.3605 -562.9110 -141.0431 -27.3415 -25.9164 -3.3711 0 -576.0602434 2.221E-9 9.409E-6 -3.3812543,4.5688346,-1.1875803,-8.4382916,-5.6536427,-0.6713363 C01[X(C11H12O2)] 1.4283251 -0.0226936 0.388413 @ -0.000005355 -0.000002593 -0.000010796 -0.000001740 -0.000009645 0.000008626 0.000014145 0.000000033 -0.000003713 -0.000009578 0.000006186 0.000001934 0.000004693 0.000010201 0.000011315 0.000003404 -0.000008410 -0.000028871 -0.000020101 -0.000006100 0.000017796 0.000011277 0.000029217 0.000036627 -0.000000622 -0.000004184 -0.000003521 0.000004614 0.000005647 0.000004349 -0.000002996 0.000006697 -0.000012450 -0.000014545 -0.000012986 0.000002108 0.000008774 0.000006797 -0.000002026 -0.000000606 0.000001920 -0.000011426 0.000003183 0.000001409 -0.000006606 0.000002414 0.000002900 0.000004934 0.000001130 0.000002212 0.000005359 -0.000002232 -0.000000875 -0.000007863 0.000010419 -0.000002714 -0.000010043 0.000004310 -0.000002536 -0.000003084 -0.000003066 -0.000000201 0.000004313 -0.000003903 0.000002333 0.000003914 -0.000002670 -0.000009280 0.000002436 0.000000609 -0.000005526 -0.000001146 -0.000001559 -0.000010503 -0.000002169 164.11649999999997 AuxInfo=1/0/N:13,3,10,6,12,7,9,5,4,8,11,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCC3C3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s4;s5;s2s9;s10s11;s2;s3;s3;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000075582 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,3,10,6,12,7,9,5,4,8,11,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCC3C3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s4;s5;s2s9;s10s11;s2;s3;s3;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31075.inp" -scrdir="/scratch/" chk=000075582-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 000075582 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000109 0.000026 0.023336 0.005369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.971873e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.4697252379 154 360 154 47 47 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 25 25 25 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 0 164.11649999999997 AuxInfo=1/0/N:13,3,10,6,12,7,9,5,4,8,11,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCC3C3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s4;s5;s2s9;s10s11;s2;s3;s3;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.705342 0.000000 3.730160 4.947631 0.000000 4.217260 3.689254 1.521251 0.000000 3.698588 4.238143 2.521905 1.426214 0.000000 2.443574 6.042374 1.548899 2.521809 2.905971 0.000000 2.441498 5.755477 2.863884 2.535666 1.519255 2.609914 0.000000 1.258553 6.506755 2.570298 2.964137 2.563170 1.531007 1.536812 0.000000 5.574133 2.382610 2.566380 1.406937 2.453434 3.730441 3.832498 4.334447 0.000000 4.799619 3.760942 3.819636 2.444537 1.410074 4.250726 2.564320 3.802375 2.814243 0.000000 6.361660 1.405011 3.863021 2.450740 2.836669 4.862974 4.355347 5.170081 1.417553 2.439253 0.000000 6.042586 2.498778 4.360852 2.840474 2.463689 5.080459 3.867089 4.962581 2.455923 1.414820 1.416086 0.000000 8.702823 1.464157 6.272592 4.901297 5.143521 7.275776 6.640571 7.555101 3.723557 4.302493 2.452426 2.888979 0.000000 3.947610 5.496289 1.110040 2.166543 2.941001 2.179382 3.025410 2.877050 3.183679 4.240605 4.421565 4.855533 6.798761 0.000000 4.591643 4.929544 1.104386 2.174475 3.437711 2.189187 3.944301 3.516831 2.684539 4.605468 4.092303 4.884411 6.347594 1.775141 0.000000 2.859140 5.917264 2.184350 2.811889 3.220878 1.109662 3.171016 2.134214 3.782822 4.381370 4.823891 5.078584 7.113494 3.093605 2.500631 0.000000 2.625327 6.996690 2.218739 3.497951 3.947539 1.104878 3.449968 2.151062 4.651595 5.320612 5.872359 6.158459 8.283038 2.520373 2.572730 1.774800 0.000000 2.596716 6.303900 3.928318 3.457017 2.195206 3.482516 1.103821 2.158811 4.634698 2.724433 4.906225 4.130633 7.004786 4.126119 4.985797 3.865941 4.281853 0.000000 2.877169 6.199817 3.110047 2.980402 2.167980 3.099333 1.114461 2.123596 4.258659 3.150109 4.831814 4.392156 7.099223 2.855691 4.207923 3.912810 3.728171 1.769910 0.000000 6.221546 2.555545 2.809818 2.184650 3.454759 4.093348 4.718723 4.993831 1.095045 3.909001 2.165264 3.436609 4.016622 3.398735 2.483831 4.101309 4.853150 5.600050 5.079037 0.000000 4.920561 4.660019 4.692090 3.439602 2.171514 4.897758 2.778996 4.132352 3.910879 1.096655 3.430064 2.170533 4.958227 5.036315 5.565090 5.038401 5.934427 2.499628 3.323790 5.005577 0.000000 6.919839 2.793203 5.454233 3.934181 3.446920 6.127995 4.737835 5.910175 3.455321 2.174835 2.193774 1.093824 2.589820 5.928496 5.962966 6.077173 7.215671 4.817221 5.245077 4.347710 2.488675 0.000000 8.603908 2.133804 6.549452 5.135533 5.198764 7.352354 6.646279 7.534464 4.094202 4.229165 2.777940 2.875725 1.107678 7.189257 6.683829 7.065473 8.400519 6.873054 7.241617 4.513945 4.751075 2.381235 0.000000 8.860523 2.133482 6.552397 5.132250 5.194606 7.598100 6.632224 7.720225 4.093562 4.228203 2.775428 2.874662 1.107669 6.932795 6.756882 7.571209 8.613962 6.940664 6.962570 4.517584 4.752597 2.385696 1.809389 0.000000 9.644051 2.048206 6.994294 5.721792 6.122544 8.065392 7.634874 8.475515 4.430552 5.368490 3.329495 3.961716 1.099898 7.518272 6.925308 7.868969 9.028211 8.052734 8.074954 4.482093 6.054634 3.683628 1.804667 1.804806 0.000000 C11H12O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,3,10,6,12,7,9,5,4,8,11,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCC3C3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s4;s5;s2s9;s10s11;s2;s3;s3;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2477081 0.4124239 0.3614179 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= 5253 NPrTT= 26874 LenC2= 4887 LenP2D= 17004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.03D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.833590668385 -575.841258157301 -0.007667488917 -575.986895808714 -0.145637651412 -576.013647352098 -0.026751543384 -576.056959258012 -0.043311905914 -576.059871535701 -0.002912277688 -576.060147735328 -0.000276199627 -576.060176891898 -0.000029156570 -576.060179232547 -0.000002340649 -576.060255306406 -0.000076073859 -576.060255256048 0.000000050358 -576.060255488015 -0.000000231968 -576.060255539683 -0.000000051667 -576.060255562309 -0.000000022626 -576.060255563640 -0.000000001331 -576.060255563693 -0.000000000053 -576.060255563689 0.000000000004 -576.060255564 17 5.732161360003e+02 -2.835582472270e+03 9.398363554685e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 2.93D+02 9.74D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 9.45D+01 1.39D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 4.07D-01 6.21D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 1.97D-04 1.57D-03. 47 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 1.72D-08 1.13D-05. 3 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 1.25D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 5.18D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 6.19D-15 Solved reduced A of dimension 352 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.910 0.747 118.643 -3.953 -0.006 70.808 294.581 15.110 235.441 -9.868 2.738 115.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT939.600S 2017-06-10T09:05:56.000+02:00 -18.79426 -18.75467 -9.99190 -9.96621 -9.95350 -9.91850 -9.91385 -9.91242 -9.91226 -9.91061 -9.91055 -9.90897 -9.90363 -0.96962 -0.95110 -0.79240 -0.73846 -0.70622 -0.67172 -0.66783 -0.62181 -0.59062 -0.55004 -0.52619 -0.48036 -0.47264 -0.43930 -0.43149 -0.42736 -0.41479 -0.40039 -0.39141 -0.38477 -0.37081 -0.36618 -0.35525 -0.34785 -0.34654 -0.32785 -0.31325 -0.30766 -0.29167 -0.28060 -0.27205 -0.22506 -0.20394 -0.18785 -0.06517 -0.04027 -0.02829 0.04147 0.07949 0.09051 0.09249 0.09327 0.11053 0.11838 0.12698 0.14050 0.14213 0.15239 0.15854 0.16527 0.16706 0.17206 0.17973 0.18803 0.19460 0.20381 0.21476 0.22765 0.23072 0.23282 0.25743 0.26235 0.28500 0.28652 0.29054 0.30533 0.31207 0.31881 0.33782 0.34674 0.35213 0.35821 0.36543 0.37614 0.38644 0.39968 0.40176 0.41502 0.41715 0.42682 0.43356 0.44477 0.45790 0.46835 0.47927 0.50234 0.52293 0.52980 0.54089 0.56024 0.56634 0.61541 0.62992 0.65849 0.66774 0.71211 0.71737 0.74329 0.76332 0.78943 0.80639 0.82666 0.85992 0.86539 0.87973 0.90121 0.93153 0.95762 0.97446 0.98787 1.01563 1.04244 1.04794 1.05279 1.08069 1.10421 1.10966 1.12401 1.16821 1.21626 1.22578 1.27520 1.31744 1.33803 1.43831 1.45133 1.66058 1.78242 22.28729 22.44545 22.50980 22.53217 22.58244 22.60356 22.63909 22.66616 22.69718 22.71852 22.79607 41.53883 41.55643 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.206086 -0.269153 -0.567900 0.392466 0.346361 -0.510115 -0.675930 0.194208 -0.587791 -0.429208 0.344827 -0.378175 -0.537217 0.216435 0.232355 0.249384 0.251545 0.259646 0.246217 0.262833 0.236334 0.242774 0.220658 0.220570 0.244961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.206086 -0.269153 -0.119110 0.392466 0.346361 -0.009186 -0.170066 0.194208 -0.324958 -0.192874 0.344827 -0.135400 0.148972 0.00000 1.44616849e+00 -7.96522831e-03 3.16235487e-01 1.74909956e+02 7.46988390e-01 1.18642855e+02 -3.95329262e+00 -5.99608741e-03 7.08080153e+01 -9.0295 -6.2473 -0.0006 -0.0004 0.0004 8.1834 31.2928 78.4476 128.1588 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1826 78.4396 128.1575 136.6894 191.1911 232.8130 251.4720 297.4625 327.2486 343.4303 388.9459 451.3992 475.5270 488.9023 511.1025 539.6197 565.8496 626.6752 678.1880 724.4766 742.5211 793.2252 805.6310 852.9308 867.1673 892.5073 917.4342 937.5787 981.3004 1007.5093 1028.0593 1111.9926 1113.3733 1122.1526 1141.9223 1161.4552 1170.3337 1183.8894 1200.1533 1228.0268 1249.9297 1263.7137 1292.1135 1302.8689 1334.9920 1384.3975 1423.2209 1424.7215 1432.3472 1443.7961 1466.2484 1466.5360 1474.6392 1495.5122 1584.1389 1627.4385 1633.2105 2930.0346 2957.6808 2968.7906 2983.1682 3044.7622 3053.2905 3059.5741 3060.8939 3123.9446 3125.4969 3149.0588 3164.8190 6.2995 3.0948 3.3123 2.8822 3.4589 1.2225 2.1787 3.2280 3.1839 5.5610 3.3003 3.0498 4.4826 3.4690 3.9810 2.7160 4.5663 3.1630 3.3913 5.3649 2.8303 3.0784 1.4832 2.3240 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