Gaussian 09 GINC-KIMIK2133 CBGUSER 000040541 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11589999999995 0 1 AuxInfo=1/0/N:13,14,9,11,6,8,12,4,10,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24OOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s5;s4;s2s8;s9s10;s3s7;s12;s2;s6;s8;s9;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15815.inp" -scrdir="/scratch/" chk=000040541.chk nprocshared=8 mem=31GB #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 000040541 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 9 10 11 12 13 13 13 14 14 14 5 7 10 14 12 5 6 9 8 7 15 12 10 16 11 17 11 18 13 19 20 21 22 23 24 1.3629 1.3588 1.364 1.4254 1.2591 1.391 1.4198 1.4059 1.3936 1.3757 1.0813 1.4231 1.398 1.0816 1.4016 1.0858 1.3973 1.0876 1.5345 1.0933 1.0938 1.0932 1.0954 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 10 5 5 6 1 1 4 4 4 7 1 1 6 5 5 10 4 4 11 2 2 8 9 9 10 3 3 7 12 12 12 19 19 20 2 2 2 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 14 6 9 9 4 8 8 7 15 15 6 12 12 10 16 16 11 17 17 8 11 11 10 18 18 7 13 13 19 20 21 20 21 21 22 23 24 23 24 24 106.8652 116.9664 105.7721 118.5383 135.6896 110.2401 125.6512 124.1087 106.3766 127.2769 126.3465 110.746 117.8842 131.3697 116.3993 118.4525 125.1482 118.6612 121.1038 120.235 119.2904 119.4713 121.2381 121.0543 119.05 119.8957 124.6796 115.2642 120.0562 109.5325 109.8719 109.5324 108.8089 110.2597 108.8196 111.6226 111.6257 107.1548 112.305 106.8752 106.8849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 14 14 10 10 10 6 6 9 9 5 5 9 9 5 5 6 6 1 1 4 4 4 4 15 15 1 1 6 6 5 5 16 16 4 4 17 17 2 2 8 8 3 3 3 7 7 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 5 5 7 7 10 10 14 14 14 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 4 8 6 12 8 11 22 23 24 1 8 1 8 7 15 7 15 11 17 11 17 10 16 10 16 1 12 1 12 3 13 3 13 2 11 2 11 10 18 10 18 9 18 9 18 19 20 21 19 20 21 0.0091 -179.9941 -0.0018 -179.9194 0.1386 179.9967 63.2368 -63.3703 179.9265 -0.0125 179.9906 179.9846 -0.0123 0.011 179.9823 -179.9854 -0.0141 0.017 -179.9882 -179.987 0.0079 -179.9981 -0.0267 -0.0017 179.9697 -0.0059 179.8971 -179.9776 -0.0745 179.8431 -0.101 -0.0544 -179.9984 179.8664 0.0109 -0.1028 -179.9584 -0.0084 -179.9722 179.9967 0.0329 -179.8612 0.1022 -0.006 179.9575 119.6492 0.1781 -119.3061 -60.4017 -179.8728 60.643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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= 5460 NPrTT= 28290 LenC2= 4987 LenP2D= 17140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.15D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.01355 0.01777 0.01975 0.02035 0.02045 0.02067 0.02093 0.02109 0.02121 0.02127 0.02143 0.02154 0.02167 0.02172 0.02271 0.02891 0.06841 0.07162 0.09237 0.10249 0.10725 0.14978 0.16000 0.16000 0.16000 0.16000 0.16062 0.16148 0.16343 0.16545 0.18539 0.22383 0.22987 0.23716 0.24060 0.24799 0.25001 0.25102 0.25217 0.28018 0.29396 0.33515 0.34203 0.34273 0.34457 0.34544 0.34757 0.35016 0.35137 0.35341 0.35849 0.36488 0.39199 0.40717 0.41444 0.42333 0.43916 0.45207 0.45357 0.46662 0.46895 0.50433 0.53361 0.56267 0.80893 RFO step: Lambda=-1.99106282D-06. 1 2 3 0.00148218 0.00000479 0.00000000 0.00000286 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.65189 2.71559 2.64316 2.77124 2.39885 2.69833 2.72578 2.69026 2.65142 2.62747 2.05596 2.78282 2.67585 2.06293 2.64589 2.06786 2.70762 2.06677 2.87460 2.08903 2.07903 2.08912 2.09207 2.09207 2.07714 1.84463 2.05437 1.85647 2.06358 2.36313 1.92309 2.18539 2.17470 1.87661 2.23768 2.16889 1.92396 2.06132 2.29790 2.01701 2.11440 2.15178 2.07366 2.10984 2.09969 2.16516 1.99453 2.12349 2.11393 2.11988 2.04937 2.09084 2.14089 2.05143 1.93011 1.90841 1.93026 1.91736 1.86024 1.91709 1.93970 1.93969 1.83423 1.91583 1.91646 1.91646 0.00012 -3.14143 -0.00024 3.14138 0.00022 -3.14139 1.06934 -1.06979 3.14137 0.00003 3.14158 -3.14158 -0.00002 -0.00017 -3.14157 3.14143 0.00004 0.00000 -3.14158 3.14158 0.00000 3.14157 -0.00007 0.00002 3.14157 0.00026 -3.14136 -3.14152 0.00005 3.13731 0.00403 -0.00425 -3.13754 3.14156 0.00000 0.00001 -3.14155 0.00002 -3.14158 -3.14159 0.00000 -3.14158 0.00001 -0.00002 3.14158 2.11908 0.00564 -2.10757 -1.03108 3.13866 1.02546 -0.00016 0.00010 -0.00012 -0.00006 0.00025 0.00025 0.00020 0.00007 0.00012 0.00031 0.00001 -0.00012 0.00006 0.00010 0.00008 0.00002 0.00011 0.00003 0.00015 0.00003 0.00012 -0.00002 0.00003 0.00003 0.00010 0.00012 0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00005 -0.00006 -0.00006 -0.00004 0.00009 -0.00006 -0.00002 0.00008 0.00001 -0.00005 0.00003 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00010 0.00006 0.00005 -0.00005 0.00001 0.00013 -0.00014 -0.00010 0.00001 0.00002 0.00008 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00016 -0.00012 0.00015 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00016 -0.00011 0.00013 0.00013 0.00018 0.00003 -0.00075 -0.00025 -0.00067 0.00010 0.00036 0.00003 0.00010 -0.00007 0.00025 0.00003 -0.00001 0.00015 0.00010 0.00001 0.00004 0.00004 0.00005 0.00034 0.00009 -0.00009 0.00005 0.00014 0.00014 0.00003 -0.00001 -0.00006 -0.00007 -0.00008 0.00015 -0.00002 0.00001 0.00001 -0.00024 0.00005 0.00019 0.00035 0.00022 -0.00057 -0.00002 0.00004 -0.00001 0.00005 0.00014 -0.00019 -0.00003 -0.00002 0.00005 -0.00001 -0.00014 0.00015 -0.00012 0.00025 -0.00012 0.00037 -0.00036 -0.00001 -0.00004 0.00005 -0.00001 0.00027 0.00026 -0.00041 -0.00009 -0.00002 -0.00002 -0.00016 -0.00015 0.00021 0.00015 0.00000 0.00009 0.00008 -0.00018 -0.00005 0.00005 0.00005 0.00004 0.00003 0.00008 -0.00005 0.00010 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00002 -0.00018 -0.00011 -0.00006 0.00001 0.00396 -0.00355 0.00389 -0.00363 0.00009 -0.00001 0.00004 -0.00006 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 0.00005 0.00003 -0.00362 -0.00358 -0.00333 0.00413 0.00417 0.00442 -0.00040 0.00072 0.00003 0.00050 0.00014 -0.00005 0.00041 0.00001 0.00031 0.00027 -0.00003 -0.00037 -0.00008 0.00012 0.00017 -0.00001 0.00006 0.00000 0.00017 -0.00007 0.00038 -0.00008 -0.00011 -0.00011 0.00026 0.00042 0.00033 0.00006 0.00021 -0.00027 -0.00005 0.00020 -0.00015 0.00013 -0.00035 0.00023 -0.00055 -0.00030 0.00086 0.00008 -0.00039 0.00031 -0.00021 0.00006 0.00016 -0.00007 0.00016 -0.00009 0.00016 -0.00044 0.00027 0.00046 -0.00065 0.00019 -0.00005 -0.00049 -0.00007 0.00011 0.00038 0.00014 -0.00031 -0.00029 0.00086 0.00017 -0.00021 -0.00021 0.00006 -0.00001 0.00005 0.00003 -0.00007 -0.00019 0.00000 0.00020 0.00009 -0.00014 -0.00007 -0.00008 -0.00001 0.00016 0.00004 0.00009 -0.00002 0.00000 -0.00003 0.00008 0.00004 0.00007 0.00004 -0.00001 -0.00004 -0.00013 -0.00012 -0.00002 0.00000 0.00042 -0.00034 0.00040 -0.00036 -0.00009 0.00004 -0.00006 0.00007 0.00003 0.00000 0.00006 0.00004 0.00007 0.00009 -0.00005 -0.00003 -0.00072 -0.00051 -0.00033 0.00007 0.00028 0.00046 -0.00037 -0.00002 -0.00022 -0.00017 0.00024 0.00031 0.00044 0.00011 0.00024 0.00052 0.00000 -0.00038 0.00007 0.00022 0.00017 0.00004 0.00010 0.00005 0.00051 0.00001 0.00028 -0.00003 0.00002 0.00002 0.00029 0.00040 0.00027 -0.00002 0.00014 -0.00012 -0.00007 0.00021 -0.00014 -0.00012 -0.00030 0.00042 -0.00020 -0.00009 0.00028 0.00006 -0.00035 0.00030 -0.00016 0.00020 -0.00003 -0.00010 0.00013 -0.00004 0.00015 -0.00058 0.00043 0.00035 -0.00039 0.00007 0.00031 -0.00084 -0.00007 0.00008 0.00043 0.00013 -0.00004 -0.00003 0.00045 0.00008 -0.00023 -0.00023 -0.00010 -0.00016 0.00026 0.00018 -0.00007 -0.00009 0.00007 0.00002 0.00004 -0.00009 -0.00002 -0.00005 0.00002 0.00024 0.00000 0.00019 -0.00005 0.00001 -0.00003 0.00006 0.00003 0.00004 0.00006 -0.00003 -0.00002 -0.00031 -0.00023 -0.00008 0.00001 0.00438 -0.00390 0.00429 -0.00399 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00434 -0.00408 -0.00366 0.00419 0.00445 0.00488 2.65152 2.71557 2.64294 2.77107 2.39909 2.69864 2.72623 2.69037 2.65166 2.62799 2.05596 2.78244 2.67592 2.06316 2.64606 2.06790 2.70773 2.06682 2.87511 2.08904 2.07932 2.08909 2.09209 2.09209 2.07743 1.84504 2.05464 1.85646 2.06371 2.36302 1.92302 2.18561 2.17456 1.87650 2.23738 2.16931 1.92377 2.06123 2.29818 2.01706 2.11405 2.15207 2.07350 2.11004 2.09965 2.16506 1.99467 2.12345 2.11409 2.11930 2.04980 2.09119 2.14050 2.05150 1.93042 1.90756 1.93019 1.91743 1.86067 1.91722 1.93966 1.93966 1.83468 1.91591 1.91623 1.91623 0.00002 3.14159 0.00002 3.14156 0.00016 -3.14149 1.06941 -1.06978 3.14141 -0.00006 3.14156 3.14156 0.00000 0.00007 -3.14158 -3.14156 -0.00002 0.00001 3.14158 -3.14154 0.00003 -3.14158 -0.00001 -0.00001 3.14155 -0.00006 -3.14159 3.14159 0.00006 -3.14149 0.00013 0.00004 -3.14153 3.14156 0.00002 -0.00001 -3.14154 0.00000 3.14158 -3.14157 0.00001 -3.14156 0.00004 -0.00002 3.14158 2.11474 0.00155 -2.11122 -1.02688 -3.14007 1.03034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000082 0.007222 0.001482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.710225e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 9 10 11 12 13 13 13 14 14 14 5 7 10 14 12 5 6 9 8 7 15 12 10 16 11 17 11 18 13 19 20 21 22 23 24 1.4033 1.437 1.3987 1.4665 1.2694 1.4279 1.4424 1.4236 1.4031 1.3904 1.088 1.4726 1.416 1.0917 1.4001 1.0943 1.4328 1.0937 1.5212 1.1055 1.1002 1.1055 1.1071 1.1071 1.0992 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 10 5 5 6 1 1 4 4 4 7 1 1 6 5 5 10 4 4 11 2 2 8 9 9 10 3 3 7 12 12 12 19 19 20 2 2 2 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 14 6 9 9 4 8 8 7 15 15 6 12 12 10 16 16 11 17 17 8 11 11 10 18 18 7 13 13 19 20 21 20 21 21 22 23 24 23 24 24 105.6895 117.7065 106.3682 118.2342 135.3976 110.1852 125.2138 124.601 107.522 128.2098 124.2682 110.2351 118.1049 131.66 115.5661 121.1462 123.2877 118.812 120.8848 120.3032 124.0545 114.2784 121.6671 121.1195 121.46 117.4205 119.7962 122.6638 117.5382 110.5872 109.3436 110.5957 109.8565 106.584 109.8409 111.1366 111.136 105.0937 109.7688 109.8051 109.8049 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 5 5 14 14 10 10 10 6 6 9 9 5 5 9 9 5 5 6 6 1 1 4 4 4 4 15 15 1 1 6 6 5 5 16 16 4 4 17 17 2 2 8 8 3 3 3 7 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 5 5 7 7 10 10 14 14 14 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 4 8 6 12 8 11 22 23 24 1 8 1 8 7 15 7 15 11 17 11 17 10 16 10 16 1 12 1 12 3 13 3 13 2 11 2 11 10 18 10 18 9 18 9 18 19 20 21 19 20 0.007 180.0093 -0.0136 179.9876 0.0129 -179.9886 61.2686 -61.2947 179.9872 0.0016 179.9994 180.001 -0.0013 -0.01 -179.9988 -180.0091 0.002 0.0002 180.001 -180.0008 0.0001 -180.0014 -0.0038 0.0012 179.9987 0.0147 -179.9867 180.0041 0.0027 -180.2452 0.2309 -0.2437 -179.7676 179.9983 -0.0001 0.0008 -179.9975 0.0009 180.0009 -179.9999 0.0001 -179.9995 0.0005 -0.001 179.999 121.4145 0.3229 -120.7546 -59.0763 -180.1678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:13,14,9,11,6,8,12,4,10,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24OOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s5;s4;s2s8;s9s10;s3s7;s12;s2;s6;s8;s9;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.827083 0.000000 3.563984 8.185096 0.000000 2.259220 4.160905 4.377321 0.000000 1.362861 3.626557 4.562739 1.391033 0.000000 2.250151 5.539532 3.048747 1.419817 2.241543 0.000000 1.358753 5.809874 2.376877 2.238304 2.185885 1.375741 0.000000 2.452262 2.383363 5.905787 2.459942 1.393619 3.591279 3.538320 0.000000 3.569504 3.673669 5.664052 1.405921 2.404210 2.617106 3.635440 2.845360 0.000000 3.668946 1.363975 6.887494 2.797029 2.372528 4.178919 4.524444 1.397952 2.436772 0.000000 4.096459 2.385034 6.789467 2.414862 2.742766 3.809183 4.564338 2.435754 1.401650 1.397341 0.000000 2.383281 7.139199 1.259104 3.644951 3.524106 2.550628 1.423083 4.800647 5.026757 5.893172 5.987377 0.000000 2.829990 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13224 0.85937 0.94924 0.87495 1.01186 1.22174 1.24461 0.14645 0.33807 0.44458 1.13222 0.85945 0.94080 0.88106 1.12202 1.04300 1.30543 0.30116 0.17598 0.46702 1.13253 0.85916 0.97608 0.86532 1.14883 1.26325 0.95622 0.29269 0.37274 0.35419 1.17421 0.81391 0.75389 0.37369 0.93231 0.91879 0.82756 -0.13975 -0.17443 0.23004 1.17430 0.81370 0.77247 0.29691 0.84038 0.91129 0.84130 -0.02055 -0.02390 0.18755 1.17428 0.81400 0.74872 0.55829 0.91726 0.95587 0.77835 0.10718 0.19635 0.21884 1.17430 0.81385 0.77612 0.29659 0.86969 0.85077 0.88185 -0.16034 -0.03118 0.22634 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-0.0104 -609.1320 -612.9781 -162.5422 -0.0983 -0.0301 2.8648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:13,14,9,11,6,8,12,4,10,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24OOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s5;s4;s2s8;s9s10;s3s7;s12;s2;s6;s8;s9;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.961369 0.000000 3.652866 8.326074 0.000000 2.321858 4.219661 4.392671 0.000000 1.403319 3.707412 4.637253 1.427894 0.000000 2.319567 5.629877 3.028263 1.442422 2.297891 0.000000 1.437030 5.962290 2.374406 2.285040 2.263855 1.390396 0.000000 2.491713 2.485872 5.999005 2.506558 1.403072 3.656321 3.628362 0.000000 3.646546 3.685145 5.679805 1.423625 2.447226 2.651682 3.697525 2.899826 0.000000 3.721080 1.398701 6.957225 2.826833 2.385043 4.231328 4.607730 1.415998 2.467188 0.000000 4.166685 2.378519 6.822983 2.430717 2.774085 3.845028 4.635530 2.487617 1.400145 1.432813 0.000000 2.495481 7.354290 1.269416 3.740153 3.650182 2.612231 1.472604 4.941333 5.134908 6.028925 6.108106 0.000000 2.854031 7.775801 2.451478 4.768288 4.240701 3.912965 2.560058 5.289967 6.191439 6.572340 6.950105 1.521174 0.000000 5.275034 1.466478 8.863710 5.149260 4.274098 6.458289 6.499407 2.876185 4.915470 2.452400 3.729626 7.766229 7.908023 0.000000 3.361716 6.486945 2.935932 2.281583 3.359957 1.087967 2.195537 4.682077 3.132340 5.101859 4.478144 2.988620 4.460289 7.422143 0.000000 2.784995 2.809209 6.436433 3.488675 2.178247 4.467716 4.139983 1.091657 3.991214 2.212137 3.493389 5.269285 5.305176 2.606756 5.537260 0.000000 4.517474 4.547313 5.947398 2.196231 3.450693 3.013229 4.280367 3.994034 1.094265 3.459194 2.168865 5.621392 6.837274 5.870284 3.113341 5.085469 0.000000 5.260351 2.529932 7.814573 3.437092 3.866475 4.799567 5.688549 3.452028 2.180585 2.166196 1.093685 7.158705 8.037995 3.994700 5.305653 4.369346 2.523111 0.000000 2.790927 7.496432 3.178038 4.848384 4.145525 4.189434 2.845879 5.045439 6.238315 6.366622 6.868867 2.172244 1.105467 7.525251 4.852088 4.946650 6.963782 7.954635 0.000000 3.942543 8.875259 2.570893 5.744699 5.317129 4.746002 3.475647 6.389538 7.165725 7.663506 7.994695 2.152449 1.100177 8.997647 5.118625 6.392212 7.736634 9.076524 1.805175 0.000000 2.789839 7.494039 3.174738 4.844812 4.143144 4.185856 2.843750 5.043574 6.234324 6.363942 6.865267 2.172389 1.105517 7.523932 4.848188 4.945933 6.959360 7.950813 1.772528 1.805043 0.000000 5.059606 2.132372 8.659717 5.210019 4.209373 6.429001 6.337178 2.861104 5.153999 2.774994 4.101578 7.526728 7.563280 1.107074 7.426414 2.396980 6.149261 4.496346 7.042559 8.635252 7.266058 0.000000 5.059839 2.132366 8.659167 5.210302 4.209611 6.429294 6.337506 2.861288 5.154274 2.775170 4.101799 7.527122 7.562356 1.107074 7.426728 2.397040 6.149542 4.496528 7.265670 8.634020 7.040405 1.811158 0.000000 6.370488 2.048956 9.945235 6.118643 5.334609 7.469899 7.576089 3.947779 5.722701 3.326042 4.426657 8.859228 9.004087 1.099173 8.400095 3.699879 6.595490 4.447088 8.607772 10.092090 8.606408 1.805103 1.805100 0.000000 1.8087475 0.3431414 0.2894933 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= 155 155 155 155 155 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 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= 5460 NPrTT= 28290 LenC2= 4953 LenP2D= 16976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.02D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -649.747721575762 -649.715769414555 0.031952161206 -649.905295735784 -0.189526321228 -649.930217385922 -0.024921650139 -649.975298487404 -0.045081101481 -649.980661739333 -0.005363251929 -649.981670732619 -0.001008993286 -649.981705107984 -0.000034375364 -649.981712507760 -0.000007399776 -649.981765053621 -0.000052545861 -649.981764969499 0.000000084122 -649.981765209655 -0.000000240155 -649.981765256029 -0.000000046374 -649.981765276670 -0.000000020641 -649.981765278094 -0.000000001424 -649.981765278129 -0.000000000035 -649.981765278137 -0.000000000008 -649.981765278141 -0.000000000005 -649.981765278 18 6.479280164806e+02 -3.185637825475e+03 1.053702951822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73308961e+00 8.14311863e-01 2.00923024e-03 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011877104 0.048756856 0.000053102 0.026907794 -0.018109523 0.000060989 -0.005063017 -0.028597786 0.000005315 0.001079678 -0.021745405 0.000021175 0.029048487 0.014793125 0.000041169 -0.008058016 -0.020258364 -0.000032670 -0.020943963 -0.026989733 -0.000038752 -0.020090936 0.005516691 0.000048981 0.010373946 -0.003027185 0.000043392 -0.011015320 0.021263154 -0.000188253 -0.001923152 -0.028435757 -0.000010849 -0.041424684 0.032211111 -0.000080733 0.009830271 -0.005360922 0.000120851 0.016519835 0.015114233 0.000069123 -0.004153142 -0.002245339 0.000001894 0.002955599 0.005646583 0.000004949 -0.000015923 -0.005603497 -0.000005090 0.005409704 -0.000012950 0.000004167 0.005446929 0.007531965 0.003429119 -0.003921004 -0.003819866 -0.000022453 0.005437617 0.007516618 -0.003460260 -0.006886185 0.004434546 0.003906906 -0.006922330 0.004464653 -0.003952062 0.005530708 -0.003043209 -0.000020009 0.048756856 0.013675420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -650.000271372901 -650.000303348422 -0.000031975521 -650.000300442299 0.000002906123 -650.000304114478 -0.000003672179 -650.000304136140 -0.000000021661 -650.000304189738 -0.000000053599 -650.000304192609 -0.000000002870 -650.000304192730 -0.000000000122 -650.000304192751 -0.000000000020 -650.000304192755 -0.000000000004 -650.000304193 10 6.469517420074e+02 -3.153572574319e+03 1.038417289950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836626 -18.810156 -18.750637 -9.993655 -9.986487 -9.980027 -9.969583 -9.963967 -9.929758 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124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83663 -18.81016 -18.75064 -9.99366 -9.98649 -9.98003 -9.96958 -9.96397 -9.92976 -9.92844 -9.92713 -9.92697 -9.91940 -9.89567 -1.02410 -0.98613 -0.94374 -0.79638 -0.74534 -0.71115 -0.68990 -0.67678 -0.64502 -0.58734 -0.55831 -0.55417 -0.50704 -0.48273 -0.46084 -0.45210 -0.42842 -0.42115 -0.41692 -0.41267 -0.40802 -0.38388 -0.38247 -0.36943 -0.35845 -0.34598 -0.34213 -0.33756 -0.31860 -0.31296 -0.30016 -0.29405 -0.25852 -0.22850 -0.20288 -0.19916 -0.10042 -0.04743 -0.02533 0.02882 0.03076 0.05844 0.07545 0.08453 0.09887 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85925 0.95444 0.90653 0.98650 1.18505 1.24458 0.18971 0.35582 0.46029 1.13234 0.85935 0.94652 0.90181 1.07684 1.04617 1.30468 0.29300 0.22179 0.47691 1.13256 0.85914 0.97764 0.87107 1.18762 1.20893 0.96177 0.32571 0.34166 0.35781 1.17428 0.81398 0.75200 0.40980 0.91844 0.89950 0.82191 -0.12568 -0.18147 0.23581 1.17440 0.81378 0.77051 0.34722 0.82221 0.89662 0.82862 -0.03604 -0.03756 0.19625 1.17433 0.81403 0.74943 0.56630 0.90838 0.94904 0.77035 0.09609 0.18308 0.22484 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0.262316 -0.517554 -0.372869 0.349208 -0.354369 0.093735 -0.754621 -0.534920 0.294526 0.269398 0.253529 0.255149 0.245731 0.250422 0.245963 0.226089 0.226087 0.250496 0.00000 1.67070567e+00 9.56034563e-01 6.94213983e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2465 2.4300 0.0018 4.8926 -91.7153 -68.4469 -83.5004 0.1834 -0.0059 0.0013 -10.4944 12.7739 -2.2795 0.1834 -0.0059 0.0013 113.3117 -22.4957 -0.0748 21.8279 65.2805 0.0274 -5.0096 0.4287 -0.0481 0.0248 -4082.1369 -772.0069 -98.6146 -50.8944 0.4497 4.2067 -0.0590 0.5846 -0.1224 -640.7249 -650.2633 -162.6890 -0.0420 0.1538 -4.7370 0 -650.0003042 5.394E-9 1.831E-4 -7.8023528,9.4971146,-1.6947618,0.1363331,-0.0043529,0.0009387 C01 [X(C11H10O3)] 1.6707057 0.9560346 0.0006942 @ 0.000225624 -0.000093457 0.000051137 -0.000140455 0.000048147 0.000007730 -0.000207339 -0.000143573 0.000360037 0.000176908 -0.000140417 -0.000018643 -0.000259265 0.000385309 0.000004722 -0.000116130 -0.000274204 0.000032032 -0.000365161 0.000254143 0.000256095 0.000129594 -0.000061909 -0.000012286 -0.000038472 -0.000150044 -0.000007803 0.000152354 0.000088289 -0.000006746 0.000062166 0.000061291 0.000001562 0.000319092 -0.000029919 -0.001017261 0.000151620 0.000257044 0.000328835 -0.000059402 -0.000156841 -0.000002891 0.000051110 -0.000038327 -0.000000460 -0.000030364 0.000104613 0.000001895 0.000023540 -0.000023986 -0.000000321 -0.000017511 -0.000077035 0.000001519 -0.000019736 0.000055962 0.000018322 -0.000128379 -0.000078624 0.000014122 0.000006748 -0.000076708 -0.000011430 -0.000007069 0.000021570 0.000026643 -0.000007333 0.000022259 -0.000026348 0.000097862 0.000046416 -0.000000463 180.11589999999995 AuxInfo=1/0/N:13,14,9,11,6,8,12,4,10,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24OOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s5;s4;s2s8;s9s10;s3s7;s12;s2;s6;s8;s9;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000040541 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:13,14,9,11,6,8,12,4,10,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24OOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s5;s4;s2s8;s9s10;s3s7;s12;s2;s6;s8;s9;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16570.inp" -scrdir="/scratch/" chk=000040541-Freq.chk nprocshared=8 mem=31GB #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 000040541 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001017 0.000184 0.006646 0.001834 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.112666e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.2031998001 160 376 160 50 50 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 0 180.11589999999995 AuxInfo=1/0/N:13,14,9,11,6,8,12,4,10,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24OOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s5;s4;s2s8;s9s10;s3s7;s12;s2;s6;s8;s9;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.961369 0.000000 3.652866 8.326075 0.000000 2.321857 4.219661 4.392671 0.000000 1.403319 3.707413 4.637254 1.427894 0.000000 2.319567 5.629877 3.028263 1.442422 2.297891 0.000000 1.437029 5.962291 2.374406 2.285040 2.263856 1.390397 0.000000 2.491713 2.485873 5.999005 2.506557 1.403072 3.656320 3.628362 0.000000 3.646546 3.685146 5.679805 1.423625 2.447227 2.651682 3.697525 2.899826 0.000000 3.721080 1.398701 6.957226 2.826833 2.385043 4.231328 4.607730 1.415997 2.467188 0.000000 4.166684 2.378519 6.822983 2.430717 2.774085 3.845028 4.635530 2.487617 1.400145 1.432814 0.000000 2.495482 7.354291 1.269416 3.740153 3.650182 2.612232 1.472605 4.941333 5.134909 6.028926 6.108106 0.000000 2.854032 7.775802 2.451479 4.768288 4.240702 3.912966 2.560058 5.289967 6.191439 6.572340 6.950105 1.521174 0.000000 5.275034 1.466478 8.863711 5.149260 4.274098 6.458289 6.499407 2.876185 4.915471 2.452400 3.729626 7.766229 7.908024 0.000000 3.361716 6.486946 2.935933 2.281583 3.359957 1.087967 2.195537 4.682077 3.132340 5.101859 4.478144 2.988620 4.460289 7.422144 0.000000 2.784995 2.809210 6.436433 3.488675 2.178247 4.467716 4.139983 1.091657 3.991215 2.212137 3.493389 5.269285 5.305176 2.606756 5.537260 0.000000 4.517474 4.547313 5.947398 2.196231 3.450693 3.013228 4.280367 3.994034 1.094265 3.459194 2.168865 5.621392 6.837274 5.870285 3.113341 5.085469 0.000000 5.260351 2.529932 7.814573 3.437092 3.866475 4.799567 5.688549 3.452028 2.180585 2.166196 1.093685 7.158705 8.037995 3.994700 5.305653 4.369345 2.523111 0.000000 2.790927 7.496432 3.178038 4.848384 4.145525 4.189434 2.845879 5.045439 6.238315 6.366621 6.868866 2.172244 1.105467 7.525251 4.852088 4.946650 6.963782 7.954635 0.000000 3.942543 8.875260 2.570893 5.744699 5.317129 4.746002 3.475647 6.389538 7.165725 7.663506 7.994695 2.152450 1.100177 8.997648 5.118625 6.392212 7.736634 9.076524 1.805175 0.000000 2.789838 7.494039 3.174739 4.844811 4.143144 4.185857 2.843750 5.043574 6.234323 6.363941 6.865267 2.172389 1.105517 7.523932 4.848188 4.945932 6.959360 7.950812 1.772528 1.805043 0.000000 5.059606 2.132372 8.659718 5.210019 4.209373 6.429001 6.337178 2.861104 5.154000 2.774994 4.101578 7.526729 7.563281 1.107074 7.426415 2.396980 6.149261 4.496346 7.042559 8.635252 7.266058 0.000000 5.059839 2.132366 8.659168 5.210302 4.209611 6.429294 6.337507 2.861289 5.154274 2.775170 4.101799 7.527123 7.562357 1.107074 7.426729 2.397041 6.149543 4.496528 7.265670 8.634020 7.040405 1.811159 0.000000 6.370489 2.048956 9.945236 6.118644 5.334609 7.469899 7.576090 3.947780 5.722702 3.326042 4.426658 8.859229 9.004088 1.099173 8.400096 3.699880 6.595491 4.447089 8.607772 10.092091 8.606409 1.805103 1.805101 0.000000 C11H10O3 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 0 180.11589999999995 AuxInfo=1/0/N:13,14,9,11,6,8,12,4,10,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24OOO1C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1s4;s4;s1s6;s5;s4;s2s8;s9s10;s3s7;s12;s2;s6;s8;s9;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8087474 0.3431413 0.2894933 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= 5460 NPrTT= 28290 LenC2= 4953 LenP2D= 16976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.02D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -649.773949996576 -649.839836277311 -0.065886280735 -649.898739082619 -0.058902805308 -649.534617757165 0.364121325454 -649.973378509865 -0.438760752700 -649.997387115188 -0.024008605323 -650.000054575891 -0.002667460703 -650.000223982185 -0.000169406295 -650.000228915554 -0.000004933368 -650.000232240577 -0.000003325023 -650.000301394355 -0.000069153779 -650.000301350919 0.000000043436 -650.000301507798 -0.000000156879 -650.000301546460 -0.000000038663 -650.000301564828 -0.000000018367 -650.000301565487 -0.000000000659 -650.000301565537 -0.000000000050 -650.000301565537 0.000000000000 -650.000301565536 0.000000000000 -650.000301566 19 6.469517319856e+02 -3.153572438087e+03 1.038417204736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 4160749568 MDV= 4077698027 LenX= 4077698027 LenY= 4077671986 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= 12880 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= 4160749164 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047436. 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= 12880 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= 7.33D-15 1.33D-09 XBig12= 9.30D+02 2.69D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 3.02D+02 3.53D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 1.44D+00 1.18D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 7.49D-04 3.07D-03. 56 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 8.16D-08 2.73D-05. 11 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 6.78D-12 2.75D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.13D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 357 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.580 0.503 130.736 0.012 0.019 60.597 516.925 8.619 267.740 0.011 0.109 91.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT691.200S Sun May 7 03:22:37 2017 -18.83663 -18.81016 -18.75064 -9.99366 -9.98649 -9.98003 -9.96959 -9.96397 -9.92976 -9.92844 -9.92712 -9.92698 -9.91940 -9.89567 -1.02410 -0.98613 -0.94374 -0.79638 -0.74535 -0.71115 -0.68990 -0.67678 -0.64502 -0.58734 -0.55831 -0.55417 -0.50704 -0.48273 -0.46084 -0.45210 -0.42842 -0.42115 -0.41692 -0.41267 -0.40802 -0.38388 -0.38247 -0.36943 -0.35845 -0.34598 -0.34213 -0.33757 -0.31860 -0.31296 -0.30016 -0.29405 -0.25852 -0.22850 -0.20288 -0.19916 -0.10042 -0.04743 -0.02533 0.02882 0.03076 0.05844 0.07545 0.08453 0.09887 0.10420 0.11878 0.12372 0.13283 0.13962 0.15552 0.15578 0.16380 0.17142 0.17959 0.18411 0.19172 0.20536 0.21873 0.22645 0.24570 0.24734 0.24769 0.26099 0.26446 0.27193 0.28183 0.28816 0.29555 0.30599 0.31564 0.32855 0.34073 0.34738 0.34974 0.35553 0.36715 0.37310 0.38117 0.39863 0.39943 0.40941 0.41966 0.42313 0.43169 0.44660 0.48169 0.48644 0.48882 0.51400 0.52785 0.55903 0.56990 0.58285 0.60064 0.61804 0.67426 0.68700 0.71234 0.73089 0.73099 0.76334 0.76443 0.78008 0.80907 0.82058 0.85732 0.87239 0.88672 0.91100 0.94123 0.96356 0.98138 0.99566 1.01891 1.03661 1.03731 1.06087 1.06987 1.08396 1.09736 1.12801 1.14941 1.16954 1.22565 1.29349 1.31454 1.33447 1.42729 1.64855 1.73006 1.80220 22.26252 22.41967 22.49770 22.50751 22.55740 22.56066 22.60318 22.62698 22.69948 22.71847 22.76843 41.51233 41.53997 41.55337 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 C C C C C C C C C C C H H H H H H H H H H -0.274569 -0.259416 -0.223893 0.281416 0.224038 -0.435876 0.262256 -0.517574 -0.372875 0.349258 -0.354354 0.093745 -0.754616 -0.534937 0.294536 0.269395 0.253529 0.255150 0.245727 0.250422 0.245960 0.226093 0.226090 0.250495 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.274569 -0.259416 -0.223893 0.281416 0.224038 -0.141340 0.262256 -0.248179 -0.119347 0.349258 -0.099205 0.093745 -0.012507 0.167742 0.00000 1.69383164e+00 -9.14538669e-01 -8.68225811e-04 2.39580079e+02 5.03297606e-01 1.30736204e+02 1.20124995e-02 1.93023720e-02 6.05972622e+01 -5.5721 -4.1681 -0.0012 -0.0011 -0.0010 3.3667 49.6664 70.6101 78.5572 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 49.5485 70.5540 78.5549 110.2962 112.0177 183.9171 203.5658 237.5595 263.9478 301.3186 353.0102 354.5364 420.9964 436.3417 507.3624 522.9225 537.0230 568.6651 625.3711 637.3792 644.8576 732.0364 741.3830 815.0246 818.1855 837.9018 875.0216 881.1274 926.1617 952.7900 960.2342 985.7156 1023.0590 1035.8893 1098.6527 1113.3539 1139.6255 1157.3046 1169.9840 1216.3309 1258.4740 1270.3766 1314.4920 1371.2006 1400.8307 1432.9814 1439.1264 1442.0645 1447.9923 1467.5677 1472.5537 1484.7416 1555.2390 1580.6550 1591.4155 1631.7345 2964.6715 2991.5417 3054.4837 3075.4921 3131.4134 3133.2075 3153.6786 3178.9073 3186.7997 3234.8182 1.4038 2.1638 4.4071 3.8586 4.3554 3.0838 3.7333 1.3980 4.0571 4.6276 5.7649 5.4097 4.2797 2.9075 4.7873 3.6136 4.9022 5.5260 3.8019 4.8749 3.3673 6.7951 3.2865 4.4000 1.3769 1.6603 7.1432 1.4473 5.5279 2.1502 1.3338 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