Gaussian 09 GINC-KIMIK2035 CBGUSER 000245007 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 146.07979999999998 0 1 AuxInfo=1/0/N:8,9,6,10,5,7,11,4,1,2,3/E:(1,2)/CRV:6.3,7.3,9.1,11.1/rA:24O1OO1NCCC3CCCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5;s5;s6;s2s3s10;s5;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26077.inp" -scrdir="/scratch/" chk=000245007.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245007 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 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 2 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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 8 8 8 9 9 9 10 10 10 7 11 24 11 5 7 13 8 9 12 7 10 14 15 16 17 18 19 20 21 11 22 23 1.2208 1.3776 0.9944 1.2087 1.4937 1.3931 1.0128 1.5321 1.5321 1.1276 1.5207 1.5271 1.1091 1.1152 1.0965 1.0948 1.0973 1.0974 1.0964 1.0948 1.4963 1.1138 1.1214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 7 4 4 4 8 8 9 7 7 7 10 10 14 1 1 4 5 5 5 16 16 17 5 5 5 19 19 20 6 6 6 11 11 22 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 24 7 13 13 8 9 12 9 12 12 10 14 15 14 15 15 4 6 6 16 17 18 17 18 18 19 20 21 20 21 21 11 22 23 22 23 23 3 10 10 112.7644 121.4061 116.7216 121.8597 109.2652 109.3815 107.6409 111.5491 109.4778 109.4421 110.243 111.238 109.6995 110.2347 109.9607 105.3575 121.4115 123.6606 114.9267 110.7667 112.5883 111.2986 107.2186 107.1898 107.5218 111.2802 110.8045 112.6 107.1665 107.4933 107.2371 111.1965 111.255 110.3049 110.7795 109.7198 103.3136 119.6112 109.6956 130.6924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 7 7 7 13 13 13 5 5 13 13 4 4 4 9 9 9 12 12 12 4 4 4 8 8 8 12 12 12 10 10 14 14 15 15 7 7 7 14 14 14 15 15 15 6 6 22 22 23 23 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 3 10 8 9 12 8 9 12 1 6 1 6 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 4 1 4 1 4 11 22 23 11 22 23 11 22 23 2 3 2 3 2 3 0.9472 -178.7681 -120.4522 117.1756 -1.6492 60.8148 -61.5574 179.6177 0.4787 -179.1361 179.1463 -0.4685 177.1207 -62.8367 57.9722 -61.8161 58.2265 179.0354 59.4667 179.5092 -59.6819 -58.1677 -177.3 62.5992 -179.1632 61.7046 -58.3962 59.5333 -59.5989 -179.6997 8.8398 -171.5552 131.443 -48.9519 -112.3924 67.2126 -163.0183 72.9856 -41.0551 73.7912 -50.2049 -164.2456 -41.9419 -165.938 80.0212 -165.8449 14.4817 -41.5792 138.7473 71.8527 -107.8208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3895 LenP2D= 13318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.42D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00202 0.00230 0.00342 0.00344 0.00490 0.01013 0.01899 0.01989 0.03448 0.03792 0.03868 0.04209 0.04614 0.04913 0.05445 0.05489 0.05542 0.05573 0.05641 0.05676 0.06263 0.09060 0.09456 0.12653 0.13085 0.14788 0.15918 0.15977 0.16002 0.16006 0.16036 0.16093 0.16330 0.16714 0.17981 0.21806 0.21992 0.23163 0.23889 0.24928 0.25864 0.26946 0.29049 0.29594 0.30171 0.30690 0.31278 0.31782 0.32064 0.32471 0.32747 0.33345 0.33495 0.34001 0.34061 0.34097 0.34162 0.34426 0.35684 0.45484 0.46950 0.48597 0.49285 0.76381 0.98408 RFO step: Lambda=-3.37018237D-08. 1 2 3 0.00123564 0.00000107 0.00000000 0.00000088 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D51 2.40369 2.65120 1.88201 2.36638 2.80356 2.60958 1.93228 2.91229 2.92308 2.08981 2.90311 2.90644 2.09036 2.09346 2.08600 2.09361 2.08767 2.08461 2.08904 2.09030 2.85700 2.08542 2.09690 1.90325 2.13886 2.06244 2.07949 1.90910 1.93717 1.84781 1.96196 1.91717 1.88703 1.93500 1.94037 1.89329 1.93874 1.89341 1.86033 2.13407 2.13543 2.01348 1.92171 1.94013 1.94259 1.87461 1.88814 1.89456 1.92174 1.92677 1.93741 1.88888 1.89895 1.88898 1.96353 1.96190 1.88572 1.90693 1.89562 1.84517 2.12381 1.94045 2.21874 0.02696 -3.09506 -2.68934 1.41910 -0.62451 0.52738 -1.64736 2.59221 0.04911 -3.07142 3.11487 -0.00566 3.10519 -1.10277 1.01149 -1.01778 1.05745 -3.11148 1.08413 -3.12383 -1.00957 -0.99205 -3.07659 1.11186 -3.13657 1.06208 -1.03266 1.02741 -1.05713 3.13132 0.48485 -2.67782 2.65063 -0.51204 -1.59245 1.52806 -2.75163 1.37000 -0.65924 1.36485 -0.79671 -2.82595 -0.67440 -2.83595 1.41799 -2.85166 0.31082 -0.65990 2.50257 1.34489 -1.77582 0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00012 0.00000 -0.00006 0.00004 -0.00004 -0.00002 0.00008 -0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00006 0.00000 -0.00002 -0.00004 0.00002 0.00001 0.00007 -0.00006 -0.00007 0.00003 0.00006 -0.00009 0.00012 -0.00001 0.00005 -0.00008 0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00000 -0.00006 0.00004 -0.00001 0.00004 -0.00007 0.00006 0.00000 0.00006 -0.00011 0.00001 0.00004 0.00000 -0.00002 0.00002 0.00007 -0.00008 -0.00005 0.00006 0.00004 -0.00012 0.00008 0.00001 -0.00004 -0.00005 -0.00004 -0.00017 -0.00153 -0.00152 -0.00165 -0.00042 -0.00032 0.00107 0.00118 -0.00013 -0.00009 0.00000 -0.00022 -0.00018 -0.00009 -0.00009 -0.00005 0.00004 -0.00002 -0.00007 -0.00004 0.00006 0.00001 0.00004 0.00006 0.00001 0.00003 0.00041 0.00031 0.00045 0.00035 0.00041 0.00031 -0.00032 -0.00021 -0.00035 -0.00038 -0.00028 -0.00041 -0.00039 -0.00029 -0.00042 -0.00045 -0.00050 -0.00050 -0.00055 -0.00049 -0.00054 0.00005 0.00012 0.00002 -0.00002 0.00002 -0.00004 0.00000 -0.00010 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00005 0.00002 0.00003 -0.00005 0.00004 0.00000 0.00008 -0.00006 0.00011 -0.00001 0.00010 -0.00015 0.00012 -0.00015 0.00004 0.00006 -0.00004 0.00000 0.00005 -0.00012 -0.00002 -0.00006 0.00009 0.00003 -0.00007 -0.00007 -0.00002 0.00010 0.00004 0.00003 0.00004 0.00006 -0.00005 -0.00013 0.00005 0.00010 -0.00010 0.00011 -0.00010 0.00011 -0.00011 -0.00006 -0.00001 0.00007 -0.00012 -0.00018 0.00006 0.00018 0.00031 -0.00022 -0.00010 0.00003 -0.00029 -0.00034 0.00000 -0.00005 0.00059 0.00053 0.00048 0.00055 0.00049 0.00044 0.00034 0.00028 0.00024 -0.00025 -0.00022 -0.00035 -0.00028 -0.00025 -0.00038 -0.00022 -0.00020 -0.00032 0.00102 0.00108 0.00110 0.00115 0.00096 0.00102 -0.00058 -0.00043 -0.00031 -0.00069 -0.00055 -0.00042 -0.00057 -0.00043 -0.00030 -0.00176 -0.00182 -0.00190 -0.00196 -0.00203 -0.00209 0.00005 0.00024 0.00002 -0.00008 0.00006 -0.00008 -0.00002 -0.00002 -0.00005 0.00002 0.00004 -0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00008 0.00002 -0.00007 0.00001 0.00001 0.00009 0.00001 0.00006 -0.00009 0.00013 -0.00008 0.00002 -0.00003 0.00003 0.00011 -0.00012 0.00001 0.00009 -0.00014 0.00000 -0.00008 0.00008 -0.00003 -0.00003 -0.00009 0.00002 0.00003 0.00010 0.00002 0.00010 -0.00005 -0.00004 -0.00008 0.00005 0.00007 -0.00008 0.00018 -0.00018 0.00006 -0.00005 -0.00002 -0.00013 0.00015 -0.00011 -0.00022 0.00001 0.00014 0.00014 -0.00175 -0.00162 -0.00162 -0.00071 -0.00065 0.00107 0.00113 0.00045 0.00044 0.00048 0.00032 0.00031 0.00035 0.00025 0.00023 0.00028 -0.00026 -0.00029 -0.00039 -0.00021 -0.00024 -0.00033 -0.00017 -0.00019 -0.00029 0.00144 0.00138 0.00155 0.00150 0.00138 0.00133 -0.00090 -0.00065 -0.00065 -0.00107 -0.00082 -0.00083 -0.00097 -0.00072 -0.00072 -0.00221 -0.00232 -0.00240 -0.00251 -0.00252 -0.00264 2.40374 2.65144 1.88203 2.36630 2.80362 2.60949 1.93226 2.91227 2.92303 2.08983 2.90315 2.90641 2.09037 2.09343 2.08602 2.09359 2.08768 2.08463 2.08904 2.09033 2.85708 2.08545 2.09684 1.90325 2.13887 2.06253 2.07950 1.90915 1.93708 1.84794 1.96188 1.91719 1.88701 1.93503 1.94049 1.89317 1.93875 1.89350 1.86020 2.13407 2.13535 2.01356 1.92168 1.94010 1.94250 1.87462 1.88817 1.89467 1.92176 1.92687 1.93736 1.88883 1.89887 1.88904 1.96360 1.96182 1.88590 1.90674 1.89568 1.84512 2.12380 1.94032 2.21889 0.02685 -3.09528 -2.68933 1.41924 -0.62437 0.52563 -1.64899 2.59059 0.04840 -3.07208 3.11595 -0.00454 3.10564 -1.10233 1.01197 -1.01746 1.05775 -3.11112 1.08438 -3.12360 -1.00929 -0.99232 -3.07688 1.11147 -3.13678 1.06184 -1.03299 1.02724 -1.05732 3.13103 0.48629 -2.67643 2.65218 -0.51054 -1.59107 1.52939 -2.75252 1.36935 -0.65990 1.36378 -0.79753 -2.82678 -0.67536 -2.83667 1.41726 -2.85387 0.30850 -0.66230 2.50006 1.34236 -1.77846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.004752 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.593949e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 8 8 8 9 9 9 10 10 10 7 11 24 11 5 7 13 8 9 12 7 10 14 15 16 17 18 19 20 21 11 22 23 1.272 1.403 0.9959 1.2522 1.4836 1.3809 1.0225 1.5411 1.5468 1.1059 1.5363 1.538 1.1062 1.1078 1.1039 1.1079 1.1047 1.1031 1.1055 1.1061 1.5119 1.1036 1.1096 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 5 5 7 4 4 4 8 8 9 7 7 7 10 10 14 1 1 4 5 5 5 16 16 17 5 5 5 19 19 20 6 6 6 11 11 22 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 24 7 13 13 8 9 12 9 12 12 10 14 15 14 15 15 4 6 6 16 17 18 17 18 18 19 20 21 20 21 21 11 22 23 22 23 23 3 10 10 109.048 122.5474 118.169 119.146 109.3831 110.9914 105.8719 112.4121 109.8455 108.119 110.8672 111.1753 108.4774 111.0817 108.4844 106.5892 122.2734 122.351 115.3641 110.1056 111.1614 111.302 107.4071 108.1825 108.5505 110.1076 110.3959 111.0053 108.2246 108.802 108.2307 112.5019 112.4085 108.0437 109.2588 108.611 105.7204 121.6855 111.1794 127.1243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 7 7 7 13 13 13 5 5 13 13 4 4 4 9 9 9 12 12 12 4 4 4 8 8 8 12 12 12 10 10 14 14 15 15 7 7 7 14 14 14 15 15 15 6 6 22 22 23 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 11 11 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 3 10 8 9 12 8 9 12 1 6 1 6 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 4 1 4 1 4 11 22 23 11 22 23 11 22 23 2 3 2 3 2 1.5449 -177.3339 -154.0878 81.3085 -35.7818 30.2166 -94.387 148.5226 2.8138 -175.9796 178.469 -0.3244 177.9143 -63.1839 57.9541 -58.3144 60.5874 -178.2746 62.1159 -178.9822 -57.8442 -56.8405 -176.2757 63.7049 -179.7123 60.8526 -59.1669 58.8661 -60.5691 179.4114 27.7801 -153.4275 151.87 -29.3376 -91.2407 87.5516 -157.6566 78.4954 -37.7719 78.2001 -45.6479 -161.9152 -38.64 -162.4881 81.2447 -163.3881 17.8085 -37.8097 143.3869 77.0563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.07979999999998 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3.873504 0.000000 1.271978 4.932989 4.324424 1.380929 2.512446 1.536260 0.000000 4.276637 8.440087 7.742145 2.468538 1.541119 4.887049 3.742899 0.000000 3.406734 8.118297 7.125941 2.497565 1.546825 4.565881 3.265652 2.566217 0.000000 2.851543 2.405544 2.477716 3.740221 5.011133 1.538022 2.531577 6.084622 5.753560 0.000000 4.216403 1.402956 1.252234 4.984124 6.336795 2.535953 3.849245 7.386305 6.940352 1.511859 0.000000 2.527164 7.332779 6.945092 2.078792 1.105878 4.115148 2.621667 2.180636 2.163238 4.964641 6.397956 0.000000 3.227746 6.258353 5.264998 1.022517 2.163057 2.584889 2.080366 2.607774 3.074043 4.010310 5.076206 2.954091 0.000000 3.319560 4.090811 3.238991 2.600885 4.075627 1.106173 2.193493 4.767001 4.950676 2.193867 2.957944 4.452549 2.322743 0.000000 2.983646 3.996523 2.517285 2.948553 4.294669 1.107810 2.160114 5.370635 4.643454 2.161746 2.617755 4.686085 2.964595 1.774993 0.000000 4.937285 9.393825 8.744811 3.428546 2.182461 5.877118 4.615289 1.103864 2.804270 7.018341 8.363545 2.533693 3.679523 5.834517 6.340741 0.000000 4.884421 8.726233 7.775725 2.764612 2.198909 5.063901 4.141818 1.107892 2.840111 6.417272 7.582368 3.108814 2.527492 4.810317 5.391483 1.782600 0.000000 4.462758 8.219474 7.749989 2.723559 2.198301 4.890413 3.879506 1.104745 3.529684 5.953935 7.280655 2.524748 2.770419 4.620989 5.554751 1.788868 1.796289 0.000000 2.890755 7.609905 6.624947 2.731562 2.186961 4.286646 3.018642 3.517517 1.103131 5.325686 6.450044 2.490926 3.453900 4.896805 4.249954 3.813836 3.843304 4.363475 0.000000 4.175962 9.088283 8.190118 3.453355 2.192399 5.604404 4.223819 2.830923 1.105474 6.717401 7.956625 2.507644 4.040083 5.988855 5.726459 2.618417 3.211144 3.834501 1.789340 0.000000 4.126459 8.422095 7.159260 2.800393 2.200646 4.759823 3.713216 2.827276 1.106138 6.109332 7.151184 3.094037 3.031244 5.014062 4.658302 3.156059 2.651603 3.849632 1.796382 1.791846 0.000000 3.252799 2.514083 3.267659 4.031476 5.238170 2.208483 2.965972 6.147890 6.215130 1.103559 2.145734 5.072822 4.284132 2.487461 3.086261 7.070386 6.567996 5.824364 5.909413 7.117447 6.647934 0.000000 2.384255 2.798467 3.066588 3.947632 5.003772 2.157320 2.584418 6.252743 5.597701 1.109632 2.141912 4.787867 4.455999 3.073340 2.620235 7.078319 6.704990 6.217818 5.009295 6.480959 6.091891 1.764282 0.000000 5.978136 0.995919 2.389111 6.915435 8.252727 4.484164 5.757558 9.277637 8.880626 3.270615 1.967776 8.230154 6.990085 4.769904 4.544296 10.252741 9.495095 9.085147 8.343629 9.877377 9.112318 3.474336 3.656969 0.000000 3.0842398 0.3609167 0.3582765 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 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= 3900 LenP2D= 13288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.62D-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 -553.962438502844 -553.911818888980 0.050619613864 -554.188765220894 -0.276946331914 -554.142255603448 0.046509617445 -554.268987860680 -0.126732257232 -554.303036674412 -0.034048813732 -554.303318222854 -0.000281548442 -554.303437475370 -0.000119252516 -554.303449917859 -0.000012442489 -554.303528717307 -0.000078799448 -554.303528787160 -0.000000069853 -554.303528859300 -0.000000072140 -554.303528877249 -0.000000017948 -554.303528885906 -0.000000008657 -554.303528886306 -0.000000000400 -554.303528886316 -0.000000000010 -554.303528886322 -0.000000000007 -554.303528886 17 5.521681078886e+02 -2.519560956532e+03 8.017232186636e+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. -6.08518721e-01 9.09895733e-01 9.92955519e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000082926 -0.064603727 -0.027713277 0.016872500 -0.014260324 -0.022407580 0.000217511 0.038086985 0.059371905 -0.005674129 -0.015505676 -0.007158347 0.006644792 -0.002151890 -0.001336941 0.003174430 0.005932377 0.007332355 -0.009576080 0.060788898 0.025764892 -0.002165659 -0.002322258 -0.007392206 -0.001690179 -0.007350367 0.003293112 -0.008543518 -0.007751851 -0.005713870 -0.000006523 -0.027041603 -0.043278149 0.003120363 0.013946288 0.006450812 0.003445081 0.007178912 0.002952758 -0.001613405 -0.001563231 0.000106666 -0.000084875 -0.001451075 -0.004373337 -0.005726684 -0.002654336 -0.000208537 -0.000138291 0.006652597 0.005177313 0.003322410 -0.000311643 -0.003756955 0.003501669 -0.002895512 0.001902281 -0.005848609 -0.002085969 -0.001527825 -0.000237536 0.008256814 0.001715940 0.002813213 0.000990936 0.006559736 0.001150961 0.008550573 0.001174974 -0.003040368 0.001565082 0.003064280 0.064603727 0.016456959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.314779393881 -554.314798246849 -0.000018852968 -554.314796763593 0.000001483256 -554.314798519440 -0.000001755847 -554.314798552219 -0.000000032780 -554.314798562028 -0.000000009808 -554.314798562305 -0.000000000277 -554.314798562320 -0.000000000015 -554.314798562321 -0.000000000002 -554.314798562 9 5.516991182413e+02 -2.510549747356e+03 7.974834956730e+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. (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 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 -18.811389 -18.768563 -18.731918 -14.027617 -10.039770 -10.000771 -9.946089 -9.917221 -9.915501 -9.899564 -9.886732 -1.017486 -0.944421 -0.936963 -0.845954 -0.734745 -0.709101 -0.636697 -0.627496 -0.563416 -0.536593 -0.525631 -0.465026 -0.443222 -0.437383 -0.415869 -0.409994 -0.395923 -0.388149 -0.370652 -0.360926 -0.351332 -0.347629 -0.335854 -0.329490 -0.320539 -0.314575 -0.306765 -0.295740 -0.277353 -0.235879 -0.218520 -0.203382 -0.051934 -0.021408 0.037947 0.049792 0.084411 0.098602 0.109361 0.115123 0.119925 0.124509 0.138723 0.146627 0.154425 0.162630 0.169713 0.173223 0.174736 0.181190 0.188062 0.197452 0.208869 0.219644 0.234340 0.249917 0.267854 0.269183 0.282440 0.287333 0.291973 0.309302 0.324922 0.332606 0.342029 0.353135 0.369051 0.382469 0.386017 0.406842 0.415666 0.435849 0.453468 0.482499 0.489962 0.498956 0.519496 0.570995 0.588349 0.614274 0.623172 0.654350 0.672787 0.688295 0.749701 0.759003 0.788517 0.800640 0.827157 0.839839 0.848855 0.878562 0.895489 0.918607 0.949684 0.955646 0.977677 1.005200 1.019476 1.042377 1.061795 1.092693 1.101185 1.120887 1.148212 1.182279 1.201095 1.243628 1.292776 1.378876 1.461245 1.561349 1.684013 1.702954 22.352756 22.445494 22.502180 22.591301 22.622962 22.629572 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2.867486 2.862609 3.091156 3.026435 2.749194 2.618654 2.843905 2.540842 2.622981 2.624215 2.574023 2.704335 2.647968 2.775864 2.608271 2.861773 2.999540 3.547142 4.790964 5.167060 5.155450 57.407081 57.404396 57.414462 57.401475 57.394397 57.376295 57.377528 80.073620 105.855163 105.842920 105.844939 5.516991182413D+02 PT1889.500S 2018-01-23T16:04:14.000+01:00 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 O O N C C C C C C C H H H H H H H H H H H H H -0.245116 -0.417835 -0.215418 -0.390296 -0.038140 -0.559827 0.260041 -0.688533 -0.686764 -0.479610 0.176361 0.249726 0.288332 0.237580 0.264063 0.219680 0.201283 0.238334 0.239625 0.219274 0.201281 0.263071 0.288934 0.373954 0.00000 -10.00077 -9.94609 -9.91722 -9.91550 -9.89956 -9.88673 -1.01749 -0.94442 -0.93696 -0.84595 -0.73474 -0.70910 -0.63670 -0.62750 -0.56342 -0.53659 -0.52563 -0.46503 -0.44322 -0.43738 -0.41587 -0.40999 -0.39592 -0.38815 -0.37065 -0.36093 -0.35133 -0.34763 -0.33585 -0.32949 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13251 0.85921 0.97137 0.86160 1.30961 1.02960 1.03939 0.46389 0.21965 0.39531 1.13238 0.85936 0.95568 0.88953 0.99134 1.24310 1.20680 0.20477 0.48683 0.44524 1.13254 0.85917 0.97724 0.85255 1.30076 1.02965 1.04430 0.45166 0.33024 0.26704 1.15920 0.83110 0.82621 0.72059 0.96133 0.97113 1.16993 0.10506 0.14715 0.49453 1.17438 0.81422 0.73600 0.52972 0.76067 0.91528 0.90315 0.00986 0.10583 0.07014 1.17423 0.81421 0.72169 0.66827 0.85463 0.89589 0.93762 0.09765 0.16305 0.22196 1.17457 0.81416 0.79045 0.23958 0.89025 0.85700 0.72552 0.04968 0.03146 0.16524 1.17424 0.81433 0.72425 0.70085 0.90725 0.89193 0.91130 0.20483 0.18265 0.20058 1.17426 0.81434 0.72695 0.68174 0.91943 0.92169 0.86481 0.21577 0.21359 0.13559 1.17421 0.81424 0.72655 0.63672 0.83867 0.93220 0.92861 0.05100 0.17628 0.19293 1.17472 0.81397 0.81257 0.23887 0.87066 0.74285 0.79685 0.09716 0.14704 0.11296 0.51221 0.24132 0.49638 0.20627 0.51213 0.26493 0.50276 0.22546 0.50917 0.26382 0.50959 0.28745 0.50972 0.25850 0.50906 0.23548 0.50980 0.27898 0.50974 0.29174 0.50685 0.23808 0.49548 0.20686 0.47334 0.15055 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 O O N C C C C C C C H H H H H H H H H H H H H -0.282137 -0.415026 -0.245155 -0.386220 -0.019254 -0.549198 0.262097 -0.712201 -0.668164 -0.471406 0.192334 0.246467 0.297342 0.222946 0.271779 0.227008 0.202966 0.231779 0.255459 0.211216 0.198523 0.255072 0.297665 0.376109 0.00000 -6.88054903e-01 1.11765174e+00 -4.58187405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7489 2.8408 -1.1646 3.5334 -53.6294 -70.4235 -70.1637 -5.3537 -2.6545 -2.8197 11.1095 -5.6846 -5.4249 -5.3537 -2.6545 -2.8197 59.6396 14.9559 -23.6847 3.1936 -7.7792 -15.9360 -5.2144 -2.2309 -6.9033 -11.7214 -2774.8686 -294.7202 -284.9158 38.5843 -9.1165 30.4727 6.2276 -19.1087 3.2609 -635.2045 -681.4607 -96.9192 -37.3635 -9.4901 7.9286 0 -554.3147986 6.323E-9 1.841E-5 8.2596109,-4.2263528,-4.0332581,-3.9803514,-1.9735235,-2.0963917 C01 [X(C7H13N1O3)] -0.6880549 1.1176517 -0.4581874 @ 0.000000205 -0.000032066 0.000002294 0.000036022 -0.000034988 -0.000015124 0.000004340 -0.000000402 -0.000026996 0.000002900 -0.000005853 0.000010071 0.000009267 0.000033888 -0.000053248 0.000002410 -0.000025428 -0.000010872 -0.000014150 0.000053881 0.000001639 -0.000000601 -0.000012685 0.000013434 -0.000029256 -0.000001186 -0.000036287 -0.000008831 -0.000012024 0.000036040 -0.000039137 0.000031144 0.000045760 -0.000004702 -0.000014988 0.000008935 0.000009819 0.000000892 0.000002592 0.000007463 0.000009901 0.000016520 -0.000005746 -0.000000719 -0.000004207 -0.000007499 0.000004299 0.000007771 0.000003065 -0.000003018 0.000006356 0.000009185 -0.000000780 0.000003548 0.000002785 -0.000007823 0.000010733 0.000004395 -0.000004360 -0.000000224 0.000006956 0.000006866 0.000018257 -0.000007262 0.000009099 -0.000006251 0.000011529 0.000005803 -0.000030234 0.000006842 0.000000545 -0.000000505 146.07979999999998 AuxInfo=1/0/N:8,9,6,10,5,7,11,4,1,2,3/E:(1,2)/CRV:6.3,7.3,9.1,11.1/rA:24O1OO1NCCC3CCCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5;s5;s6;s2s3s10;s5;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000245007 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:8,9,6,10,5,7,11,4,1,2,3/E:(1,2)/CRV:6.3,7.3,9.1,11.1/rA:24O1OO1NCCC3CCCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5;s5;s6;s2s3s10;s5;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27039.inp" -scrdir="/scratch/" chk=000245007-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 000245007 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 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 2 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| 0.000212 0.000039 0.063860 0.018984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.391383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.0523381236 136 316 136 43 43 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 0 146.07979999999998 AuxInfo=1/0/N:8,9,6,10,5,7,11,4,1,2,3/E:(1,2)/CRV:6.3,7.3,9.1,11.1/rA:24O1OO1NCCC3CCCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5;s5;s6;s2s3s10;s5;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.114329 0.000000 4.839840 2.319903 0.000000 2.323942 6.115459 5.318251 0.000000 2.864201 7.415328 6.709082 1.483581 0.000000 2.463596 3.753828 2.910788 2.466698 3.873504 0.000000 1.271978 4.932989 4.324424 1.380928 2.512446 1.536260 0.000000 4.276636 8.440087 7.742145 2.468539 1.541119 4.887049 3.742899 0.000000 3.406734 8.118297 7.125940 2.497566 1.546826 4.565881 3.265652 2.566217 0.000000 2.851543 2.405544 2.477716 3.740221 5.011133 1.538022 2.531577 6.084622 5.753560 0.000000 4.216403 1.402956 1.252234 4.984124 6.336794 2.535953 3.849246 7.386305 6.940352 1.511859 0.000000 2.527164 7.332779 6.945092 2.078793 1.105878 4.115149 2.621667 2.180636 2.163238 4.964641 6.397957 0.000000 3.227746 6.258353 5.264998 1.022517 2.163057 2.584889 2.080366 2.607774 3.074043 4.010310 5.076206 2.954092 0.000000 3.319560 4.090811 3.238990 2.600884 4.075627 1.106173 2.193493 4.767001 4.950676 2.193867 2.957943 4.452550 2.322743 0.000000 2.983647 3.996523 2.517284 2.948553 4.294669 1.107810 2.160115 5.370636 4.643454 2.161746 2.617754 4.686086 2.964596 1.774993 0.000000 4.937286 9.393825 8.744811 3.428547 2.182462 5.877118 4.615289 1.103864 2.804270 7.018341 8.363546 2.533693 3.679523 5.834518 6.340741 0.000000 4.884421 8.726233 7.775725 2.764612 2.198909 5.063901 4.141817 1.107891 2.840111 6.417272 7.582368 3.108814 2.527491 4.810317 5.391484 1.782599 0.000000 4.462757 8.219474 7.749988 2.723560 2.198300 4.890413 3.879506 1.104746 3.529684 5.953934 7.280655 2.524748 2.770419 4.620989 5.554751 1.788868 1.796289 0.000000 2.890755 7.609905 6.624946 2.731562 2.186960 4.286645 3.018642 3.517516 1.103131 5.325686 6.450043 2.490925 3.453900 4.896805 4.249955 3.813837 3.843305 4.363474 0.000000 4.175962 9.088283 8.190118 3.453355 2.192399 5.604404 4.223820 2.830923 1.105474 6.717402 7.956626 2.507644 4.040083 5.988855 5.726460 2.618418 3.211144 3.834501 1.789340 0.000000 4.126458 8.422094 7.159259 2.800393 2.200645 4.759822 3.713215 2.827276 1.106138 6.109331 7.151183 3.094036 3.031243 5.014062 4.658302 3.156060 2.651604 3.849632 1.796382 1.791846 0.000000 3.252799 2.514083 3.267659 4.031476 5.238170 2.208483 2.965972 6.147891 6.215130 1.103559 2.145734 5.072822 4.284133 2.487460 3.086261 7.070386 6.567996 5.824364 5.909412 7.117447 6.647933 0.000000 2.384255 2.798467 3.066588 3.947632 5.003772 2.157319 2.584418 6.252742 5.597700 1.109632 2.141913 4.787867 4.455999 3.073339 2.620235 7.078319 6.704989 6.217817 5.009294 6.480958 6.091890 1.764281 0.000000 5.978136 0.995919 2.389112 6.915435 8.252728 4.484165 5.757558 9.277637 8.880626 3.270615 1.967776 8.230155 6.990086 4.769903 4.544296 10.252742 9.495095 9.085147 8.343629 9.877377 9.112318 3.474337 3.656969 0.000000 C7H13NO3 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 0 146.07979999999998 AuxInfo=1/0/N:8,9,6,10,5,7,11,4,1,2,3/E:(1,2)/CRV:6.3,7.3,9.1,11.1/rA:24O1OO1NCCC3CCCC3HHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5;s5;s6;s2s3s10;s5;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.0842398 0.3609167 0.3582765 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= 3900 LenP2D= 13288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.62D-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= 133 133 133 133 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -553.971568418208 -553.839773656349 0.131794761859 -554.176133620468 -0.336359964119 -554.147780099305 0.028353521163 -554.275309168231 -0.127529068926 -554.314255865690 -0.038946697458 -554.314760741603 -0.000504875913 -554.314813193107 -0.000052451505 -554.314819865790 -0.000006672683 -554.314787180129 0.000032685661 -554.314786071437 0.000001108692 -554.314787409366 -0.000001337929 -554.314787414449 -0.000000005082 -554.314787430001 -0.000000015552 -554.314787430484 -0.000000000484 -554.314787430572 -0.000000000088 -554.314787430575 -0.000000000002 -554.314787431 17 5.516991191893e+02 -2.510549623098e+03 7.974833783548e+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= 5.33D-15 1.33D-09 XBig12= 1.10D+02 4.75D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.33D-15 1.33D-09 XBig12= 5.28D+01 2.77D+00. 72 vectors produced by pass 2 Test12= 5.33D-15 1.33D-09 XBig12= 9.43D-02 4.41D-02. 72 vectors produced by pass 3 Test12= 5.33D-15 1.33D-09 XBig12= 6.66D-05 1.15D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 1.33D-09 XBig12= 3.70D-09 8.02D-06. 3 vectors produced by pass 5 Test12= 5.33D-15 1.33D-09 XBig12= 2.30D-13 7.25D-08. 1 vectors produced by pass 6 Test12= 5.33D-15 1.33D-09 XBig12= 8.81D-17 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 328 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.924 -2.767 78.783 1.133 -4.879 77.789 160.502 -9.126 150.316 3.734 -25.055 143.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT683.300S 2018-01-23T16:07:22.000+01:00 -18.81139 -18.76856 -18.73192 -14.02762 -10.03977 -10.00077 -9.94609 -9.91722 -9.91550 -9.89956 -9.88674 -1.01749 -0.94442 -0.93696 -0.84596 -0.73475 -0.70910 -0.63670 -0.62749 -0.56342 -0.53659 -0.52563 -0.46503 -0.44322 -0.43738 -0.41587 -0.40999 -0.39592 -0.38815 -0.37065 -0.36093 -0.35133 -0.34763 -0.33585 -0.32949 -0.32054 -0.31458 -0.30676 -0.29574 -0.27735 -0.23588 -0.21852 -0.20339 -0.05194 -0.02141 0.03795 0.04979 0.08441 0.09860 0.10936 0.11512 0.11992 0.12451 0.13872 0.14662 0.15442 0.16263 0.16971 0.17323 0.17474 0.18119 0.18806 0.19745 0.20887 0.21964 0.23433 0.24990 0.26785 0.26917 0.28243 0.28733 0.29196 0.30928 0.32493 0.33260 0.34202 0.35311 0.36906 0.38247 0.38602 0.40684 0.41565 0.43584 0.45346 0.48249 0.48995 0.49895 0.51949 0.57099 0.58834 0.61428 0.62318 0.65435 0.67278 0.68828 0.74970 0.75900 0.78850 0.80063 0.82714 0.83983 0.84884 0.87857 0.89548 0.91860 0.94969 0.95565 0.97768 1.00520 1.01947 1.04237 1.06179 1.09269 1.10118 1.12088 1.14821 1.18228 1.20109 1.24364 1.29275 1.37887 1.46126 1.56135 1.68402 1.70294 22.35275 22.44549 22.50218 22.59130 22.62296 22.62957 22.65496 31.49608 41.44883 41.52412 41.56394 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 O O N C C C C C C C H H H H H H H H H H H H H -0.282112 -0.415024 -0.245154 -0.386227 -0.019135 -0.549122 0.262027 -0.712136 -0.668300 -0.471437 0.192334 0.246443 0.297345 0.222920 0.271765 0.226993 0.202944 0.231754 0.255464 0.211244 0.198551 0.255075 0.297667 0.376120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.282112 -0.038904 -0.245154 -0.088882 0.227308 -0.054437 0.262027 -0.050445 -0.003041 0.081306 0.192334 0.00000 7.22582072e-01 -1.18041866e+00 -1.29455199e-01 1.23924490e+02 -2.76684569e+00 7.87828526e+01 1.13264905e+00 -4.87935334e+00 7.77886832e+01 -15.1217 -0.0008 -0.0004 0.0006 3.4078 4.6752 25.4334 32.7844 51.6360 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 24.8515 32.4460 51.5429 63.9682 115.3594 118.4464 188.2164 216.2027 226.4267 257.5523 296.2241 377.1850 394.1811 434.5184 487.5295 521.5707 540.8341 566.3415 607.6596 648.5350 688.2787 792.5029 839.9819 874.0504 916.1588 917.7202 949.4668 969.4391 1014.4968 1053.0673 1096.0234 1142.4324 1144.1626 1161.1429 1180.8119 1220.7382 1239.2767 1263.3410 1304.6043 1328.1297 1354.8686 1374.6143 1376.2076 1392.4318 1442.0647 1454.2728 1461.2533 1467.8554 1470.6582 1487.4789 1488.3945 1611.3874 1662.6783 2974.3451 2981.4035 2985.2832 2993.0066 3022.3894 3044.0574 3068.1892 3074.1101 3080.3397 3092.1891 3097.4764 3512.9635 3535.0610 4.1678 4.1746 5.0310 3.8778 2.3469 3.9326 3.5448 1.0598 3.6816 1.1924 3.9564 2.9023 2.8465 2.7128 2.4218 2.1371 1.5163 2.4947 2.8260 1.4892 4.4676 1.7317 2.4071 4.1452 1.5131 1.8873 1.5424 2.7063 2.1433 2.7050 2.3023 2.0860 1.5964 1.4869 2.0531 1.6914 1.3591 1.3765 1.4635 1.6645 1.3051 1.2585 1.8618 1.2307 1.0720 1.1049 1.1377 1.0842 1.2123 1.0478 1.4103 6.6252 8.0328 1.0379 1.0362 1.0647 1.0608 1.0847 1.0990 1.0980 1.0953 1.0991 1.0995 1.1000 1.0639 1.0776 0.0015 0.0026 0.0079 0.0093 0.0184 0.0325 0.0740 0.0292 0.1112 0.0466 0.2045 0.2433 0.2606 0.3018 0.3391 0.3425 0.2613 0.4714 0.6148 0.3690 1.2470 0.6408 1.0007 1.8658 0.7483 0.9365 0.8192 1.4986 1.2997 1.7674 1.6295 1.6041 1.2313 1.1811 1.6867 1.4850 1.2298 1.2944 1.4675 1.7298 1.4116 1.4011 2.0775 1.4059 1.3134 1.3767 1.4313 1.3764 1.5449 1.3660 1.8408 10.1356 13.0838 5.4099 5.4268 5.5906 5.5987 5.8377 5.9998 6.0902 6.0986 6.1442 6.1943 6.2183 7.7355 7.9339 0.5359 0.1611 8.4889 1.7360 0.8218 3.2760 14.3360 0.2737 1.2553 1.2533 7.5060 9.2513 9.2153 6.3381 12.8219 37.2954 94.1964 50.7236 9.5003 117.8188 2.8058 11.5887 3.0812 4.3044 4.7264 0.0538 0.2923 5.2782 73.7198 213.2187 39.6024 17.3986 1.6545 0.8640 36.7160 54.4497 56.7722 24.2056 0.7133 50.7292 15.0783 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