Gaussian 09 GINC-KIMIK2031 CBGUSER 000121190 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s4;s6;s7;s8s9;s1;s3;s3;s5;s5;s6;s7;s2;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28514.inp" -scrdir="/scratch/" chk=000121190.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 2 11 5 18 4 5 12 13 6 7 14 15 8 16 9 17 10 19 10 20 21 22 23 24 1.4556 1.4211 1.4589 1.0208 1.4915 1.5342 1.0981 1.0985 1.3948 1.395 1.0978 1.0968 1.3949 1.0868 1.3949 1.0868 1.3948 1.0861 1.395 1.0862 1.0861 1.0949 1.0952 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 5 4 4 4 5 5 12 3 3 6 2 2 2 3 3 14 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 1 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 5 18 18 5 12 13 12 13 13 6 7 7 3 14 15 14 15 15 8 16 16 9 17 17 10 19 19 10 20 20 9 21 21 22 23 24 23 24 24 107.5387 104.4327 101.3842 107.4514 112.4547 109.063 109.4686 110.5136 109.7973 105.2901 120.0016 120.0009 119.9975 111.4037 110.6379 108.1228 110.8505 109.2595 106.3923 120.0105 120.7102 119.2792 119.992 120.7185 119.2894 119.9939 120.0086 119.9975 120.0036 120.0078 119.9886 120.0025 119.9944 120.003 110.7761 110.7807 108.1835 110.3522 108.3097 108.3449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 2 2 2 1 1 1 18 18 18 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 7 7 3 3 6 6 4 4 16 16 4 4 17 17 6 6 19 19 7 7 20 20 1 1 1 1 1 2 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 2 11 11 11 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 18 22 23 24 3 14 15 3 14 15 6 7 6 7 6 7 2 14 15 2 14 15 2 14 15 8 16 8 16 9 17 9 17 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21 -173.5725 -61.9984 64.5667 -58.2417 -176.8603 -72.6004 51.1889 167.3294 -179.7315 -55.9423 60.1982 -89.9772 90.0028 32.9787 -147.0413 147.6923 -32.3277 -178.9231 57.4083 -59.5262 58.9388 -64.7298 178.3357 -56.7786 179.5528 62.6184 179.9904 0.1221 0.0104 -179.8579 -179.9904 -0.1068 -0.0104 179.8732 -0.0103 -179.9625 179.8599 -0.0923 0.0102 179.9681 -179.875 0.0828 0.0101 -179.9733 179.9624 -0.0211 -0.0101 179.9733 -179.9679 0.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 3978 LenP2D= 13807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.03D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00322 0.00519 0.00746 0.00909 0.01639 0.02154 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.04293 0.04379 0.05142 0.05522 0.05608 0.09173 0.09385 0.10171 0.10887 0.12613 0.12737 0.12829 0.15570 0.15997 0.16000 0.16000 0.16005 0.16025 0.16062 0.16872 0.21717 0.22000 0.22005 0.22552 0.23494 0.24546 0.24884 0.26110 0.29308 0.33593 0.33815 0.33866 0.33936 0.34048 0.34200 0.34416 0.34587 0.35117 0.35179 0.35261 0.35266 0.35279 0.36581 0.39015 0.42165 0.42203 0.42666 0.44838 0.46360 0.46394 0.46493 0.49839 RFO step: Lambda=-3.84920945D-08. 1 2 3 0.00264851 0.00000454 0.00000000 0.00000403 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.85735 2.77420 2.81431 1.96551 2.87410 2.92446 2.08967 2.08921 2.68302 2.68130 2.10140 2.09525 2.67005 2.07382 2.67153 2.07385 2.67333 2.07143 2.67223 2.07142 2.07094 2.09275 2.08987 2.08659 1.88827 1.85717 1.79134 1.90299 1.94939 1.93184 1.93527 1.87772 1.88822 1.87878 2.10701 2.10987 2.06580 1.93915 1.95531 1.85255 1.91375 1.91866 1.88259 2.11049 2.08148 2.09118 2.11106 2.08153 2.09057 2.09687 2.09268 2.09362 2.09628 2.09268 2.09421 2.08587 2.09857 2.09874 1.94705 1.94292 1.82629 1.90420 1.91643 1.92603 2.33170 -1.95339 1.11689 -1.01479 -3.09520 -1.32123 0.82598 2.87664 3.04125 -1.09472 0.95593 -1.42630 1.68070 0.66552 -2.51067 2.74941 -0.42678 -3.11432 0.99793 -1.06893 1.04548 -1.12545 3.09087 -0.97963 3.13263 1.06577 3.10794 -0.04227 0.00009 3.13307 -3.10815 0.04041 -0.00035 -3.13499 -0.00054 3.13640 -3.13347 0.00346 0.00107 -3.13582 3.13567 -0.00122 0.00125 3.13787 -3.13569 0.00093 -0.00151 -3.13813 3.13538 -0.00124 0.00001 0.00002 0.00005 -0.00002 0.00004 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00003 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 0.00000 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 0.00063 -0.00010 0.00016 -0.00007 0.00004 -0.00012 0.00006 0.00001 0.00001 -0.00004 -0.00007 -0.00001 0.00001 -0.00002 0.00006 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00019 -0.00017 -0.00016 0.00023 -0.00011 -0.00008 0.00011 0.00002 -0.00018 -0.00004 0.00003 0.00002 -0.00009 -0.00020 0.00000 0.00022 0.00005 0.00003 -0.00001 0.00006 -0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00013 0.00004 0.00008 -0.00005 -0.00026 -0.00014 -0.00045 0.00283 0.00259 0.00282 -0.00016 -0.00009 -0.00016 0.00019 0.00027 0.00019 0.00252 0.00290 0.00274 0.00312 0.00239 0.00277 -0.00013 0.00004 -0.00016 -0.00021 -0.00004 -0.00024 -0.00007 0.00010 -0.00010 0.00036 0.00025 -0.00001 -0.00012 -0.00034 -0.00044 0.00003 -0.00007 -0.00002 -0.00002 0.00009 0.00009 -0.00001 -0.00003 0.00009 0.00007 0.00003 0.00003 0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00024 0.00005 0.00009 0.00003 0.00009 -0.00015 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00015 0.00006 -0.00001 -0.00002 -0.00008 0.00003 0.00002 -0.00003 0.00003 0.00000 0.00008 0.00010 -0.00002 -0.00008 -0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00021 -0.00002 0.00004 0.00004 0.00010 0.00002 0.00019 0.00103 0.00109 0.00109 -0.00003 -0.00001 -0.00003 -0.00010 -0.00007 -0.00010 0.00091 0.00070 0.00084 0.00064 0.00084 0.00064 -0.00027 -0.00039 -0.00026 -0.00024 -0.00036 -0.00023 -0.00023 -0.00035 -0.00023 -0.00013 -0.00003 0.00007 0.00017 0.00009 0.00008 -0.00011 -0.00012 0.00004 0.00001 -0.00006 -0.00008 0.00004 0.00005 0.00005 0.00006 -0.00011 -0.00006 -0.00009 -0.00004 0.00007 0.00002 0.00006 0.00001 0.00039 -0.00005 0.00024 -0.00004 0.00012 -0.00027 0.00005 0.00000 0.00002 -0.00003 -0.00004 0.00000 0.00002 -0.00001 0.00007 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00002 -0.00003 -0.00021 -0.00016 0.00000 0.00029 -0.00012 -0.00010 0.00003 0.00005 -0.00016 -0.00007 0.00006 0.00001 -0.00001 -0.00011 -0.00002 0.00014 0.00002 -0.00002 -0.00001 0.00007 -0.00006 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00010 -0.00008 0.00002 0.00012 -0.00001 -0.00016 -0.00011 -0.00026 0.00386 0.00369 0.00391 -0.00019 -0.00009 -0.00019 0.00009 0.00019 0.00009 0.00343 0.00360 0.00358 0.00375 0.00324 0.00341 -0.00039 -0.00035 -0.00042 -0.00045 -0.00040 -0.00048 -0.00030 -0.00025 -0.00032 0.00023 0.00022 0.00006 0.00005 -0.00025 -0.00036 -0.00009 -0.00019 0.00002 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00013 0.00012 -0.00008 -0.00003 -0.00005 0.00000 0.00005 0.00000 0.00006 0.00001 2.85774 2.77415 2.81455 1.96547 2.87422 2.92418 2.08972 2.08920 2.68304 2.68127 2.10136 2.09525 2.67006 2.07381 2.67160 2.07383 2.67336 2.07143 2.67221 2.07142 2.07094 2.09276 2.08982 2.08662 1.88825 1.85696 1.79118 1.90298 1.94968 1.93173 1.93517 1.87775 1.88827 1.87861 2.10695 2.10993 2.06581 1.93914 1.95520 1.85253 1.91389 1.91868 1.88257 2.11048 2.08155 2.09112 2.11106 2.08157 2.09054 2.09688 2.09270 2.09360 2.09627 2.09269 2.09421 2.08587 2.09856 2.09875 1.94715 1.94284 1.82630 1.90433 1.91642 1.92587 2.33159 -1.95366 1.12075 -1.01110 -3.09129 -1.32142 0.82589 2.87644 3.04134 -1.09453 0.95602 -1.42287 1.68430 0.66911 -2.50692 2.75264 -0.42338 -3.11472 0.99758 -1.06935 1.04503 -1.12585 3.09040 -0.97993 3.13237 1.06544 3.10817 -0.04205 0.00015 3.13312 -3.10840 0.04005 -0.00044 -3.13518 -0.00052 3.13639 -3.13344 0.00347 0.00110 -3.13580 3.13580 -0.00110 0.00117 3.13784 -3.13575 0.00093 -0.00145 -3.13813 3.13545 -0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.009806 0.002649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.923079e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 2 11 5 18 4 5 12 13 6 7 14 15 8 16 9 17 10 19 10 20 21 22 23 24 1.512 1.468 1.4893 1.0401 1.5209 1.5476 1.1058 1.1056 1.4198 1.4189 1.112 1.1088 1.4129 1.0974 1.4137 1.0974 1.4147 1.0962 1.4141 1.0961 1.0959 1.1074 1.1059 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 5 4 4 4 5 5 12 3 3 6 2 2 2 3 3 14 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 1 22 22 23 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 5 18 18 5 12 13 12 13 13 6 7 7 3 14 15 14 15 15 8 16 16 9 17 17 10 19 19 10 20 20 9 21 21 22 23 24 23 24 24 108.19 106.4077 102.6361 109.0331 111.692 110.6865 110.883 107.5855 108.187 107.6461 120.7229 120.8869 118.3615 111.105 112.0308 106.1436 109.6499 109.9311 107.8647 120.9223 119.2601 119.8158 120.9551 119.263 119.7808 120.1419 119.9019 119.9557 120.1079 119.902 119.9896 119.5113 120.2391 120.249 111.5577 111.3212 104.6385 109.1028 109.8035 110.3533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 2 2 2 1 1 1 18 18 18 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 7 7 3 3 6 6 4 4 16 16 4 4 17 17 6 6 19 19 7 7 20 1 1 1 1 1 2 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 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 2 11 11 11 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 18 22 23 24 3 14 15 3 14 15 6 7 6 7 6 7 2 14 15 2 14 15 2 14 15 8 16 8 16 9 17 9 17 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 133.5965 -111.9212 63.993 -58.1432 -177.3417 -75.7008 47.3254 164.8191 174.2506 -62.7231 54.7705 -81.7208 96.2967 38.1316 -143.8508 157.5295 -24.453 -178.4376 57.1772 -61.2452 59.9016 -64.4836 177.094 -56.1285 179.4863 61.0639 178.0716 -2.4217 0.005 179.5116 -178.0836 2.3151 -0.0203 -179.6215 -0.0309 179.7025 -179.5348 0.1985 0.0615 -179.6694 179.6607 -0.0702 0.0714 179.7866 -179.6619 0.0534 -0.0865 -179.8017 179.6442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:11,10,8,9,6,7,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s4;s6;s7;s8s9;s1;s3;s3;s5;s5;s6;s7;s2;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455568 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1.414666 1.414082 0.000000 1.468044 2.413980 3.764790 5.225976 3.528577 5.806895 6.301059 7.219815 7.624666 8.027009 0.000000 2.678991 2.723759 1.105804 2.173520 2.156802 2.743485 3.399471 4.126473 4.590633 4.884976 3.229128 0.000000 3.466379 2.703025 1.105560 2.175816 2.164534 3.443559 2.692060 4.622518 4.092976 4.885771 3.845903 1.785008 0.000000 2.566068 2.167235 2.188352 2.767304 1.112015 3.052554 3.849190 4.245649 4.852304 5.019392 3.928502 2.518834 3.088216 0.000000 3.342014 2.089377 2.189546 2.802658 1.108758 3.734571 3.279808 4.778265 4.431966 5.072459 4.404642 3.081920 2.507155 1.795102 0.000000 4.362074 4.500406 2.755926 2.177906 3.339002 1.097419 3.432810 2.177757 3.918136 3.443273 5.343190 2.561383 3.777164 2.850762 4.010448 0.000000 5.645073 4.639712 2.758471 2.177132 3.570421 3.432998 1.097435 3.917533 2.178100 3.442820 6.261563 3.706714 2.462125 4.232130 3.224812 4.340138 0.000000 2.013992 1.040103 3.401112 4.604746 2.076061 5.329373 5.408561 6.584761 6.650050 7.165710 2.977015 3.690909 3.631199 2.478506 2.336364 5.158893 5.303118 0.000000 6.804432 6.720240 4.732858 3.454236 5.347877 2.177637 3.916250 1.096153 3.438295 2.179781 7.821775 4.837987 5.578471 4.852826 5.640307 2.505032 5.013663 7.287628 0.000000 7.692119 6.815430 4.734818 3.454271 5.496691 3.916871 2.178344 3.438612 1.096149 2.179616 8.476963 5.531448 4.785923 5.776059 5.112376 5.014255 2.505243 7.391849 4.346423 0.000000 8.156633 7.642301 5.469253 3.948782 6.184135 3.444465 3.444517 2.182608 2.182187 1.095893 9.111510 5.961342 5.962118 6.022624 6.077822 4.349123 4.348983 8.202003 2.513913 2.514052 0.000000 2.139228 2.708337 4.530424 6.032648 4.081596 6.724822 6.995652 8.132177 8.358884 8.863630 1.107435 4.172380 4.463370 4.563205 4.778017 6.322667 6.826115 2.981552 8.777245 9.147574 9.954594 0.000000 2.135138 2.654880 3.370223 4.832286 3.552374 5.552882 5.800637 6.946194 7.147045 7.646372 1.105913 2.821954 3.220733 4.153475 4.391680 5.222334 5.682306 3.460003 7.625615 7.948226 8.733682 1.803074 0.000000 2.047845 3.345927 4.445419 5.803101 4.302150 6.167181 6.992131 7.562047 8.250986 8.503708 1.104178 3.697952 4.663289 4.489151 5.273715 5.537673 7.071036 3.843605 8.038845 9.164529 9.564435 1.809471 1.814301 0.000000 3.1428733 0.4346744 0.4109977 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 3983 LenP2D= 13819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.13D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.827736008578 -479.898651169190 -0.070915160613 -480.007582756782 -0.108931587591 -480.006355535713 0.001227221069 -480.011091070738 -0.004735535026 -480.011261093774 -0.000170023035 -480.011270161174 -0.000009067400 -480.011313369189 -0.000043208015 -480.011313336814 0.000000032375 -480.011313486288 -0.000000149474 -480.011313506210 -0.000000019922 -480.011313508544 -0.000000002334 -480.011313508633 -0.000000000089 -480.011313508646 -0.000000000013 -480.011313508651 -0.000000000005 -480.011313509 15 4.783391344949e+02 -2.271884151203e+03 7.368370501766e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.73793415e-01 -8.17000857e-02 -5.34668928e-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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008214454 0.033648466 0.009744307 -0.002422867 -0.021032992 0.003960468 0.006648142 0.000693489 0.008698560 0.012066381 -0.002036711 0.002967725 -0.011338552 -0.001317800 0.002984425 -0.001450835 0.010185116 -0.002480576 -0.004462817 -0.008951231 -0.001012140 -0.003737794 0.010773230 -0.002397110 -0.006994319 -0.009578590 -0.000896506 -0.013567479 0.001769510 -0.002693485 0.012826081 0.002136009 0.010386546 0.006107343 0.003869403 -0.001546926 0.003948336 -0.006134510 0.000060702 -0.003744169 0.009630847 -0.003747688 -0.000343989 -0.007417685 -0.001831783 0.005763723 0.003907154 0.001270001 0.004212040 -0.005448901 0.002073961 0.007916686 -0.011744452 -0.018488298 -0.002728547 0.006306105 -0.000991495 -0.004519578 -0.005258499 -0.000065973 -0.006722548 0.000916703 -0.001129935 0.008205547 -0.004212786 -0.009280636 0.003932738 -0.007605276 0.003476311 -0.001379067 0.006903401 0.000939547 0.033648466 0.007923689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -480.024862187041 -480.024964759704 -0.000102572663 -480.024964217902 0.000000541802 -480.024991645742 -0.000027427839 -480.024991327796 0.000000317946 -480.024991815193 -0.000000487398 -480.024991817829 -0.000000002635 -480.024991818307 -0.000000000478 -480.024991818573 -0.000000000265 -480.024991818593 -0.000000000020 -480.024991818587 0.000000000005 -480.024991819 11 4.775444248965e+02 -2.256880185630e+03 7.298792887571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 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 O O O O O O O O O O O O O O O O O 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 -18.779795 -14.028969 -9.929197 -9.923180 -9.910819 -9.902813 -9.902621 -9.901648 -9.900311 -9.899599 -9.893139 -0.946161 -0.780033 -0.768573 -0.699915 -0.669159 -0.638388 -0.595313 -0.550350 -0.541115 -0.513971 -0.460271 -0.444415 -0.426762 -0.411877 -0.397775 -0.390290 -0.374637 -0.368677 -0.358689 -0.349800 -0.348311 -0.312226 -0.307774 -0.296649 -0.293273 -0.288151 -0.221800 -0.216231 -0.210944 -0.186939 -0.034118 -0.032409 0.014206 0.064038 0.090156 0.095192 0.105791 0.111765 0.119313 0.131941 0.138890 0.143433 0.143803 0.154766 0.164107 0.171982 0.184387 0.193904 0.197796 0.204327 0.209395 0.234681 0.242401 0.260375 0.264252 0.272487 0.286745 0.293338 0.309464 0.313376 0.322365 0.325330 0.341003 0.351354 0.363527 0.369494 0.375096 0.401729 0.405323 0.414101 0.418139 0.423951 0.436404 0.457049 0.485597 0.499502 0.501843 0.529022 0.548286 0.585929 0.599084 0.614821 0.637103 0.649668 0.664945 0.728566 0.737122 0.762540 0.779549 0.788427 0.849788 0.882325 0.916010 0.920043 0.926660 0.941532 0.969970 0.974400 1.024283 1.039630 1.058898 1.065462 1.084318 1.113813 1.121221 1.160577 1.196293 1.223850 1.244208 1.322729 1.369464 1.471277 1.507550 1.648905 22.319020 22.512094 22.522448 22.557846 22.580896 22.648449 22.677616 22.686563 22.780379 31.456740 41.485850 29.119491 22.049788 15.958863 15.958217 15.955950 15.956087 15.955910 15.956374 15.955085 15.955004 15.956266 2.410438 1.751778 1.687010 1.552960 1.602887 1.605831 1.649380 1.576313 1.434819 1.394949 1.087658 1.349118 1.319643 1.231738 1.328772 1.323611 1.138174 1.204546 1.381672 1.248618 1.342827 1.145461 1.297545 1.616035 1.465182 1.308010 1.133968 1.502814 1.917891 1.985531 1.371985 1.430825 2.746446 1.226114 1.513676 1.438661 1.419316 1.328405 1.225300 1.090094 1.169635 1.206424 1.245415 1.369355 1.190743 1.290843 1.406012 1.158741 1.291373 1.345300 1.397676 1.193328 1.059130 1.267725 1.147722 1.226436 1.583334 1.491847 1.440741 1.322187 1.570818 1.394643 1.808909 1.864244 1.789633 1.603836 1.593703 1.603109 1.804702 2.146092 1.965738 1.811761 2.139675 2.298327 1.982463 1.670644 2.069161 2.034946 1.969231 2.212184 2.122698 2.196490 3.250138 1.946009 1.770546 2.601342 2.715177 2.422829 2.334748 2.579669 2.865195 2.967379 2.934968 2.957842 2.917204 2.969294 2.606942 3.017439 2.824461 3.030729 2.815857 2.616343 2.687194 2.658685 2.601924 2.557664 2.687717 2.675486 2.763775 2.679475 3.169077 3.288837 3.090644 5.030286 57.409183 57.393016 57.410357 57.406248 57.401234 57.397467 57.391975 57.387167 57.381534 80.070803 105.847603 4.775444248965D+02 PT1039.599S 2017-08-28T04:04:29.000+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 O N C C C C C C C C C H H H H H H H H H H H H H -0.252416 -0.179991 -0.545066 0.493838 -0.440419 -0.424673 -0.425075 -0.231004 -0.231904 -0.248818 -0.519464 0.244376 0.218392 0.227075 0.231587 0.246709 0.241568 0.255770 0.228488 0.228099 0.230958 0.189073 0.230203 0.232694 0.00000 -9.90281 -9.90262 -9.90165 -9.90031 -9.89960 -9.89314 -0.94616 -0.78003 -0.76857 -0.69992 -0.66916 -0.63839 -0.59531 -0.55035 -0.54112 -0.51397 -0.46027 -0.44442 -0.42676 -0.41188 -0.39778 -0.39029 -0.37464 -0.36868 -0.35869 -0.34980 -0.34831 -0.31223 -0.30777 -0.29665 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-0.02950 0.91444 -0.10307 0.56481 -0.20386 -0.06067 0.04972 0.06951 -0.13866 0.08511 0.43092 -0.01431 -0.12896 0.03204 0.00982 -0.00316 -0.00167 -0.00357 -0.01309 -0.00124 0.00093 0.05319 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|13 H 1S|2S|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 1.13260 0.85915 0.96478 0.92948 1.18204 0.98107 1.17175 0.36690 0.32619 0.36652 1.15987 0.83036 0.88345 0.83691 0.90982 0.88740 1.07457 0.13451 0.24096 0.27848 1.17425 0.81415 0.72325 0.68435 0.86704 0.94279 0.87214 0.09367 0.24629 0.12622 1.17443 0.81400 0.75678 0.40041 0.90290 0.91034 0.75825 -0.15828 -0.23325 0.18585 1.17438 0.81419 0.73999 0.61425 0.77341 0.94605 0.89696 0.03480 0.24575 0.15415 1.17440 0.81405 0.75178 0.55333 0.92311 0.92041 0.76706 0.10293 0.14446 0.25071 1.17440 0.81405 0.75212 0.55158 0.91695 0.92265 0.76950 0.06764 0.19282 0.25746 1.17442 0.81415 0.75576 0.51914 0.91569 0.92839 0.75812 -0.00399 0.12086 0.24516 1.17442 0.81415 0.75586 0.51749 0.92136 0.92246 0.75814 0.04872 0.07240 0.23955 1.17442 0.81418 0.75475 0.53128 0.93449 0.90462 0.76382 0.14118 -0.01627 0.24149 1.17441 0.81434 0.75461 0.65243 0.84946 0.95998 0.81010 0.14213 0.19658 0.12486 0.51076 0.25925 0.51201 0.27039 0.51146 0.26253 0.51136 0.26754 0.51589 0.24691 0.51634 0.25092 0.50623 0.21705 0.51634 0.26034 0.51637 0.26055 0.51608 0.25726 0.51380 0.27577 0.51305 0.26725 0.51199 0.26969 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.280483 -0.236326 -0.544140 0.488577 -0.393931 -0.402239 -0.419169 -0.227699 -0.224568 -0.243964 -0.478912 0.229982 0.217593 0.226012 0.221100 0.237198 0.232732 0.276718 0.223316 0.223083 0.226661 0.210433 0.219702 0.218324 0.00000 1.59937009e-01 -2.02470895e-01 -1.18897005e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4065 -0.5146 -0.3022 0.7221 -58.6387 -63.3466 -66.5122 -0.7162 1.6268 1.3673 4.1938 -0.5141 -3.6797 -0.7162 1.6268 1.3673 -20.0731 2.0481 4.6144 -22.8341 -0.6949 9.9304 11.1445 -5.3911 4.6840 13.2219 -2633.2530 -363.3599 -209.7447 -2.0469 110.6375 0.5456 -4.6765 40.8529 9.9986 -548.9761 -532.8722 -102.1497 27.0083 23.5592 -15.0008 0 -480.0249918 2.147E-9 1.982E-5 3.1179862,-0.3822356,-2.7357506,-0.5324988,1.209519,1.0165759 C01 [X(C9H13N1O1)] 0.159937 -0.2024709 -0.118897 @ 0.000016969 0.000000940 -0.000032130 0.000030777 -0.000004905 -0.000009007 0.000050461 -0.000015940 -0.000086077 -0.000040287 0.000014082 0.000011831 -0.000061498 0.000016911 0.000068502 0.000024561 -0.000008146 0.000000122 0.000021611 -0.000004846 0.000007998 -0.000013556 0.000005552 -0.000006649 -0.000014556 -0.000005892 -0.000001712 -0.000003681 -0.000003333 -0.000002223 0.000018147 -0.000015947 0.000023811 -0.000002178 0.000002682 0.000015334 0.000000270 0.000003484 0.000005879 0.000002111 -0.000007488 -0.000001709 0.000002880 -0.000001613 0.000000009 -0.000006806 0.000000327 -0.000007694 -0.000003001 0.000000572 -0.000002538 -0.000002951 -0.000000805 0.000020890 -0.000002774 -0.000002971 -0.000005866 -0.000000653 -0.000001307 0.000000313 -0.000000979 -0.000003097 -0.000002747 0.000004683 0.000018061 -0.000002696 -0.000001570 0.000006421 -0.000008263 -0.000017979 0.000007255 0.000014622 138.1024 AuxInfo=1/0/N:11,10,8,9,6,7,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s4;s6;s7;s8s9;s1;s3;s3;s5;s5;s6;s7;s2;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000121190 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,10,8,9,6,7,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s4;s6;s7;s8s9;s1;s3;s3;s5;s5;s6;s7;s2;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32101.inp" -scrdir="/scratch/" chk=000121190-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000054 0.000017 0.031473 0.010508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.245216e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.4314479594 136 316 136 41 41 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 24 24 24 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 0 138.1024 AuxInfo=1/0/N:11,10,8,9,6,7,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s4;s6;s7;s8s9;s1;s3;s3;s5;s5;s6;s7;s2;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.512044 0.000000 3.045097 2.504518 0.000000 4.387459 3.854100 1.520908 0.000000 2.403404 1.489268 1.547556 2.539296 0.000000 4.846824 4.653723 2.556437 1.419795 3.315809 0.000000 5.541021 4.730032 2.557729 1.418883 3.448795 2.437822 0.000000 6.235260 5.976204 3.858693 2.464531 4.565763 1.412927 2.820115 0.000000 6.791030 6.036837 3.860387 2.464822 4.664352 2.820742 1.413715 2.443714 0.000000 7.090672 6.571426 4.373379 2.852894 5.126885 2.450517 2.450275 1.414667 1.414082 0.000000 1.468044 2.413980 3.764790 5.225976 3.528577 5.806896 6.301059 7.219815 7.624666 8.027009 0.000000 2.678990 2.723760 1.105804 2.173521 2.156803 2.743485 3.399471 4.126473 4.590633 4.884977 3.229128 0.000000 3.466378 2.703025 1.105560 2.175815 2.164534 3.443559 2.692060 4.622518 4.092975 4.885770 3.845903 1.785008 0.000000 2.566068 2.167236 2.188353 2.767304 1.112015 3.052555 3.849190 4.245649 4.852305 5.019392 3.928502 2.518835 3.088216 0.000000 3.342014 2.089378 2.189545 2.802658 1.108757 3.734571 3.279808 4.778265 4.431965 5.072458 4.404642 3.081920 2.507154 1.795102 0.000000 4.362073 4.500406 2.755925 2.177906 3.339002 1.097419 3.432810 2.177757 3.918136 3.443273 5.343190 2.561383 3.777163 2.850762 4.010447 0.000000 5.645073 4.639713 2.758471 2.177132 3.570421 3.432998 1.097435 3.917534 2.178100 3.442820 6.261563 3.706714 2.462125 4.232131 3.224811 4.340138 0.000000 2.013993 1.040104 3.401113 4.604746 2.076061 5.329374 5.408562 6.584761 6.650051 7.165710 2.977015 3.690909 3.631199 2.478506 2.336365 5.158893 5.303119 0.000000 6.804432 6.720241 4.732857 3.454237 5.347877 2.177637 3.916251 1.096153 3.438295 2.179782 7.821775 4.837987 5.578471 4.852827 5.640307 2.505032 5.013663 7.287629 0.000000 7.692119 6.815431 4.734818 3.454272 5.496691 3.916871 2.178344 3.438612 1.096149 2.179616 8.476964 5.531448 4.785924 5.776060 5.112376 5.014255 2.505243 7.391850 4.346423 0.000000 8.156632 7.642302 5.469252 3.948782 6.184135 3.444465 3.444517 2.182608 2.182187 1.095893 9.111510 5.961342 5.962118 6.022624 6.077822 4.349123 4.348983 8.202004 2.513913 2.514051 0.000000 2.139229 2.708337 4.530424 6.032648 4.081597 6.724822 6.995652 8.132177 8.358884 8.863630 1.107435 4.172380 4.463370 4.563205 4.778017 6.322667 6.826115 2.981552 8.777244 9.147574 9.954594 0.000000 2.135138 2.654880 3.370224 4.832286 3.552375 5.552883 5.800637 6.946195 7.147045 7.646372 1.105914 2.821954 3.220733 4.153476 4.391680 5.222335 5.682306 3.460004 7.625615 7.948227 8.733682 1.803074 0.000000 2.047845 3.345928 4.445420 5.803102 4.302151 6.167182 6.992131 7.562047 8.250986 8.503708 1.104179 3.697952 4.663289 4.489151 5.273716 5.537673 7.071036 3.843605 8.038845 9.164530 9.564435 1.809471 1.814302 0.000000 C9H13NO 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 0 138.1024 AuxInfo=1/0/N:11,10,8,9,6,7,3,5,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:24ONCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s4;s6;s7;s8s9;s1;s3;s3;s5;s5;s6;s7;s2;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.1428722 0.4346745 0.4109977 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= 4278 NPrTT= 21591 LenC2= 3983 LenP2D= 13819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.13D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.858730183750 -479.922630870189 -0.063900686438 -480.021122190626 -0.098491320437 -480.018211397542 0.002910793084 -480.024758574016 -0.006547176474 -480.024962790124 -0.000204216108 -480.024969580779 -0.000006790655 -480.024995934599 -0.000026353820 -480.024995823251 0.000000111348 -480.024996048497 -0.000000225245 -480.024996065799 -0.000000017303 -480.024996067488 -0.000000001689 -480.024996067549 -0.000000000061 -480.024996067562 -0.000000000013 -480.024996068 14 4.775443998548e+02 -2.256880042676e+03 7.298791987945e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691305. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.19D-15 1.33D-09 XBig12= 2.09D+02 7.64D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 5.31D+01 1.76D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 2.41D-01 9.19D-02. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 3.00D-05 8.44D-04. 37 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 8.52D-09 1.11D-05. 3 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 8.09D-13 1.29D-07. 1 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 3.52D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 329 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.968 -1.936 103.692 7.743 2.835 68.091 229.312 -6.723 210.003 17.791 11.652 105.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT722.200S 2017-08-28T04:07:45.000+02:00 -18.77979 -14.02897 -9.92920 -9.92318 -9.91082 -9.90281 -9.90263 -9.90165 -9.90032 -9.89960 -9.89314 -0.94616 -0.78003 -0.76857 -0.69992 -0.66916 -0.63839 -0.59531 -0.55035 -0.54112 -0.51397 -0.46027 -0.44441 -0.42676 -0.41188 -0.39778 -0.39029 -0.37464 -0.36868 -0.35869 -0.34980 -0.34831 -0.31223 -0.30777 -0.29665 -0.29327 -0.28815 -0.22180 -0.21623 -0.21094 -0.18694 -0.03412 -0.03241 0.01421 0.06404 0.09016 0.09519 0.10579 0.11177 0.11931 0.13194 0.13889 0.14343 0.14380 0.15477 0.16411 0.17198 0.18438 0.19390 0.19779 0.20433 0.20940 0.23468 0.24239 0.26038 0.26425 0.27249 0.28674 0.29334 0.30946 0.31338 0.32236 0.32532 0.34099 0.35135 0.36352 0.36949 0.37510 0.40173 0.40532 0.41410 0.41813 0.42396 0.43641 0.45705 0.48558 0.49950 0.50184 0.52902 0.54828 0.58592 0.59907 0.61481 0.63709 0.64965 0.66492 0.72856 0.73711 0.76252 0.77954 0.78843 0.84978 0.88232 0.91601 0.92004 0.92666 0.94153 0.96996 0.97440 1.02428 1.03961 1.05889 1.06546 1.08432 1.11381 1.12122 1.16058 1.19630 1.22385 1.24420 1.32272 1.36947 1.47127 1.50756 1.64891 22.31902 22.51209 22.52245 22.55784 22.58090 22.64845 22.67761 22.68656 22.78037 31.45674 41.48586 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.280471 -0.236343 -0.544167 0.488591 -0.393888 -0.402280 -0.419192 -0.227698 -0.224547 -0.243948 -0.478945 0.229989 0.217598 0.225999 0.221101 0.237197 0.232752 0.276718 0.223318 0.223080 0.226652 0.210444 0.219712 0.218328 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.280471 0.040375 -0.096580 0.488591 0.053213 -0.165083 -0.186440 -0.004380 -0.001467 -0.017296 0.169540 0.00000 -1.62899824e-01 -2.03863528e-01 1.12124751e-01 1.44967728e+02 -1.93581705e+00 1.03691915e+02 7.74336578e+00 2.83512850e+00 6.80914967e+01 -7.9323 0.0008 0.0008 0.0010 6.1037 8.5893 26.8824 41.5587 56.0233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7088 41.5396 56.0214 97.2009 116.3597 185.1991 260.3233 269.7421 339.8880 383.4400 404.3838 449.2546 499.6592 596.3222 617.9074 705.7516 713.3249 756.2495 800.4629 816.8870 855.4324 906.4283 918.4553 974.2096 976.6315 989.8830 993.7918 1009.5228 1026.9766 1030.0451 1091.6077 1104.9000 1115.5995 1144.5352 1171.2316 1186.5924 1191.0752 1216.5145 1274.0390 1288.3866 1326.9904 1344.4040 1382.1189 1401.5668 1417.1320 1439.9778 1440.6609 1445.7230 1477.6987 1483.2259 1486.0504 1592.5803 1614.6053 2941.7908 2958.5652 3002.2848 3018.8652 3050.8398 3067.4373 3092.8898 3114.2860 3115.2360 3130.7578 3142.2200 3160.9814 3306.9541 3.3704 3.7429 2.7966 3.6232 2.3002 1.3167 2.7813 3.8701 2.5315 2.9999 2.8263 3.7485 3.1095 4.4778 6.3648 1.8636 3.2251 1.9135 1.2742 3.4707 1.2462 1.8869 1.6452 3.5722 1.3872 6.2057 1.3279 2.5097 2.1764 2.8062 1.5406 1.5291 1.4773 1.4174 1.0543 1.1175 1.3383 2.2785 1.3532 1.2098 1.2590 1.2359 8.0610 1.2338 1.1455 1.9754 1.1194 1.0888 1.0650 1.8488 1.2453 6.0632 6.1750 1.0622 1.0296 1.0591 1.0963 1.1039 1.1042 1.1020 1.0859 1.0876 1.0910 1.0959 1.1015 1.0757 0.0014 0.0038 0.0052 0.0202 0.0183 0.0266 0.1111 0.1659 0.1723 0.2599 0.2723 0.4458 0.4574 0.9382 1.4318 0.5469 0.9669 0.6448 0.4810 1.3646 0.5373 0.9134 0.8177 1.9975 0.7796 3.5827 0.7727 1.5070 1.3524 1.7542 1.0816 1.0998 1.0833 1.0939 0.8521 0.9270 1.1186 1.9867 1.2941 1.1832 1.3062 1.3161 9.0725 1.4280 1.3554 2.4133 1.3689 1.3409 1.3701 2.3964 1.6203 9.0605 9.4846 5.4159 5.3097 5.6245 5.8869 6.0535 6.1213 6.2107 6.2054 6.2189 6.3007 6.3754 6.4845 6.9307 0.0566 0.2276 3.2237 1.9101 1.2961 3.4610 14.3550 1.0063 1.1545 18.2828 0.0124 0.7198 20.3157 11.4426 0.1453 47.5558 24.6288 44.5289 6.8075 8.5902 0.0367 55.8561 28.0164 15.3800 0.0265 0.0100 0.8804 7.7907 6.9120 6.0606 12.0767 2.2563 3.0113 1.9235 0.0676 0.1457 0.9705 0.3695 6.3271 2.8765 0.5753 8.5694 0.1520 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