Gaussian 09 GINC-KIMIK2031 CBGUSER 000214613 EM64L-G09RevD.01 25-Nov-2017 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 138.1024 0 1 AuxInfo=1/0/N:11,9,7,10,3,4,6,5,8,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:24ONCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1s6;s7;s8s9;s2;s3;s3;s4;s4;s6;s7;s2;s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2549.inp" -scrdir="/scratch/" chk=000214613.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 000214613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 11 8 24 4 11 18 4 5 12 13 14 15 6 7 8 16 9 17 10 10 19 20 21 22 23 1.3756 0.9877 1.4958 1.4895 1.0264 1.5399 1.5032 1.1122 1.1084 1.1134 1.1114 1.3982 1.4078 1.4034 1.0865 1.3954 1.0874 1.4015 1.3985 1.0905 1.083 1.1028 1.1 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 11 4 4 4 5 5 12 2 2 2 3 3 14 3 3 6 5 5 8 5 5 9 1 1 6 7 7 10 8 8 9 2 2 2 21 21 22 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 24 11 18 18 5 12 13 12 13 13 3 14 15 14 15 15 6 7 7 8 16 16 9 17 17 6 10 10 10 19 19 9 20 20 21 22 23 22 23 23 112.1349 111.4865 109.5224 108.9495 110.316 109.3537 110.4925 110.7907 110.7974 104.9658 108.8466 108.0648 113.5575 109.648 109.9737 106.6712 119.9939 120.0463 119.9587 118.3481 122.051 119.6009 120.3596 119.6769 119.9636 115.0181 122.2824 122.6994 120.8838 119.7611 119.3551 117.75 121.4297 120.8203 109.4722 115.1267 108.5343 108.1133 106.8789 108.4064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 24 24 11 11 11 18 18 18 4 4 4 18 18 18 5 5 5 12 12 12 13 13 13 4 4 12 12 13 13 3 3 7 7 3 3 6 6 5 5 16 16 5 5 17 17 1 1 6 6 7 7 19 19 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 4 4 4 4 4 4 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 10 3 14 15 3 14 15 21 22 23 21 22 23 2 14 15 2 14 15 2 14 15 6 7 6 7 6 7 8 16 8 16 9 17 9 17 1 10 1 10 10 19 10 19 9 20 9 20 8 20 8 20 179.7398 -0.3305 179.3911 -61.5936 56.5316 58.7379 177.7532 -64.1216 63.199 -58.8099 179.5168 -175.8127 62.1784 -59.4949 175.1713 57.1512 -59.8412 53.0838 -64.9363 178.0713 -61.9703 -179.9905 63.0172 92.5647 -87.0572 -146.1993 34.1788 -30.1152 150.2629 -179.8407 0.2195 -0.2184 179.8417 179.8579 -0.1559 0.2358 -179.7779 -179.9891 0.0815 -0.0478 -179.9771 -0.1096 179.881 179.9042 -0.1052 -179.8823 0.1618 0.042 -179.914 -0.028 179.9282 179.9814 -0.0624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4278 NPrTT= 21591 LenC2= 3991 LenP2D= 13880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.08D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00424 0.00456 0.00724 0.01497 0.01523 0.02014 0.02041 0.02053 0.02063 0.02078 0.02087 0.02093 0.02116 0.02130 0.04142 0.04158 0.05345 0.05666 0.06745 0.07330 0.08836 0.09236 0.11598 0.12603 0.12767 0.15388 0.15999 0.16000 0.16000 0.16000 0.16011 0.16045 0.17113 0.21971 0.22053 0.22217 0.23398 0.23483 0.23830 0.24968 0.25380 0.27393 0.29495 0.32260 0.32376 0.32469 0.32765 0.33035 0.33248 0.33380 0.33591 0.33742 0.34785 0.35138 0.35400 0.35835 0.41332 0.41857 0.43351 0.45075 0.45434 0.46106 0.48977 0.50085 0.50326 RFO step: Lambda=-4.14754478D-06. 1 2 3 0.00234256 0.00001769 0.00000000 0.00001391 0.00001034 0.00001034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.66286 1.86984 2.79317 2.79089 1.94653 2.92860 2.87375 2.08878 2.09490 2.09305 2.11639 2.67163 2.68592 2.66928 2.07061 2.66704 2.07174 2.67415 2.67035 2.07054 2.07573 2.08966 2.11306 2.08691 1.92938 1.99361 1.93981 1.95069 1.95653 1.87920 1.89794 1.93541 1.91925 1.87297 1.92964 1.88481 1.97568 1.90656 1.90491 1.85998 2.10395 2.10248 2.07620 2.10057 2.11228 2.07032 2.10162 2.08584 2.09569 2.03585 2.13968 2.10766 2.10526 2.09531 2.08260 2.07506 2.10568 2.10244 1.90735 1.99630 1.91425 1.87469 1.87801 1.88945 3.13440 -0.00432 -3.10354 -1.01858 1.03628 0.95281 3.03777 -1.19056 1.11388 -0.98817 -3.11445 -2.94805 1.23308 -0.89320 3.10417 1.03239 -0.99496 0.97089 -1.10090 -3.12824 -1.05319 -3.12498 1.13086 1.60164 -1.50381 -2.58061 0.59713 -0.51194 2.66580 -3.10382 0.04417 0.00216 -3.13302 3.10444 -0.04558 -0.00158 3.13159 -3.13981 -0.00103 -0.00447 3.13431 -0.00016 3.13583 -3.13328 0.00271 3.13788 0.00136 -0.00072 -3.13725 0.00131 3.13784 -3.13472 0.00182 -0.00020 -0.00010 -0.00042 -0.00045 -0.00039 0.00010 0.00009 0.00007 0.00003 0.00016 -0.00004 0.00035 -0.00005 0.00016 -0.00022 -0.00003 -0.00007 0.00001 0.00027 0.00002 -0.00026 0.00009 -0.00010 0.00008 0.00033 0.00039 -0.00004 -0.00012 -0.00018 0.00004 0.00004 0.00011 0.00013 -0.00014 0.00026 0.00001 -0.00005 -0.00011 -0.00012 0.00000 0.00001 -0.00008 0.00006 -0.00016 0.00009 0.00008 0.00000 0.00002 -0.00001 -0.00006 -0.00007 0.00013 0.00008 -0.00012 0.00003 -0.00012 0.00004 0.00007 0.00022 0.00004 0.00006 -0.00009 -0.00015 -0.00010 0.00000 0.00000 0.00006 0.00008 0.00006 -0.00007 -0.00005 -0.00007 -0.00004 -0.00012 -0.00006 0.00012 0.00005 0.00011 0.00001 -0.00009 0.00004 -0.00004 -0.00013 -0.00001 0.00009 -0.00001 0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00114 0.00058 -0.00206 -0.00171 -0.00122 0.00088 -0.00014 -0.00015 -0.00023 0.00022 0.00017 -0.00008 -0.00047 -0.00056 -0.00019 -0.00023 -0.00016 -0.00057 -0.00044 -0.00025 -0.00021 0.00009 0.00020 -0.00008 0.00028 0.00301 0.00232 0.00210 -0.00011 0.00003 -0.00073 0.00037 0.00014 0.00029 0.00085 0.00025 0.00086 -0.00032 -0.00063 -0.00111 0.00013 0.00019 -0.00033 0.00006 -0.00040 0.00034 0.00015 -0.00003 -0.00012 0.00045 -0.00076 0.00030 0.00013 0.00006 -0.00018 -0.00030 0.00028 0.00002 0.00106 0.00007 0.00119 -0.00110 -0.00014 -0.00114 -0.00013 0.00015 0.00144 0.00170 0.00101 -0.00588 -0.00563 -0.00632 0.00279 0.00339 0.00393 0.01028 0.01088 0.01142 -0.00009 -0.00071 0.00115 -0.00050 -0.00112 0.00074 -0.00048 -0.00110 0.00076 -0.00084 -0.00038 -0.00062 -0.00016 0.00005 0.00052 0.00051 0.00057 0.00007 0.00012 -0.00040 -0.00050 0.00005 -0.00006 0.00012 -0.00016 0.00006 -0.00021 -0.00008 0.00012 0.00003 0.00022 -0.00016 -0.00044 0.00013 -0.00015 -0.00001 0.00027 -0.00021 0.00007 -0.00092 -0.00070 -0.00107 -0.00132 -0.00028 -0.00022 0.00008 0.00032 0.00035 0.00046 -0.00002 0.00089 0.00031 0.00054 -0.00037 0.00015 -0.00003 0.00058 0.00089 0.00029 -0.00050 0.00035 -0.00014 0.00025 0.00068 0.00138 0.00210 0.00143 -0.00068 -0.00011 0.00064 0.00053 0.00122 -0.00166 0.00057 0.00130 -0.00038 -0.00041 -0.00082 -0.00028 -0.00019 -0.00038 0.00060 -0.00081 0.00058 0.00023 -0.00014 0.00020 -0.00006 -0.00083 0.00029 0.00054 0.00010 -0.00061 0.00051 -0.00028 0.00000 0.00028 0.00133 0.00036 -0.00087 0.00039 -0.00088 -0.00039 0.00037 -0.00009 0.00374 0.00437 0.00464 -0.00120 -0.00057 -0.00029 -0.00229 -0.00400 -0.00308 0.00302 0.00131 0.00223 0.00081 -0.00088 0.00015 0.00066 -0.00103 0.00000 0.00234 0.00066 0.00168 -0.00025 -0.00128 -0.00050 -0.00152 -0.00145 -0.00248 -0.00109 -0.00152 -0.00010 -0.00052 0.00078 0.00171 -0.00022 0.00072 -0.00021 0.00025 0.00021 0.00066 0.00040 0.00016 -0.00054 -0.00078 0.00041 0.00038 -0.00007 -0.00010 -0.00025 -0.00022 -0.00002 0.00002 0.00022 -0.00013 -0.00313 -0.00303 -0.00149 0.00066 -0.00006 0.00017 0.00011 0.00068 0.00015 0.00081 -0.00017 -0.00002 -0.00056 -0.00008 -0.00020 0.00001 0.00046 0.00004 -0.00072 0.00044 0.00006 0.00017 0.00096 0.00434 0.00435 0.00346 -0.00080 -0.00008 -0.00009 0.00090 0.00136 -0.00137 0.00143 0.00155 0.00049 -0.00074 -0.00145 -0.00139 -0.00005 -0.00019 0.00026 -0.00075 0.00019 0.00057 0.00001 0.00018 -0.00018 -0.00037 -0.00047 0.00084 0.00022 -0.00055 0.00033 -0.00058 0.00028 0.00030 0.00238 0.00043 0.00031 -0.00071 -0.00102 -0.00153 0.00024 0.00006 0.00519 0.00608 0.00566 -0.00709 -0.00620 -0.00662 0.00049 -0.00062 0.00084 0.01331 0.01219 0.01365 0.00072 -0.00159 0.00130 0.00016 -0.00215 0.00074 0.00186 -0.00045 0.00244 -0.00110 -0.00166 -0.00112 -0.00168 -0.00140 -0.00196 -0.00058 -0.00095 -0.00004 -0.00040 0.00038 0.00121 -0.00017 0.00066 -0.00009 0.00009 0.00027 0.00045 0.00032 0.00028 -0.00052 -0.00056 0.00025 -0.00006 0.00006 -0.00025 -0.00026 0.00005 -0.00022 0.00009 2.66308 1.86971 2.79004 2.78787 1.94503 2.92926 2.87369 2.08895 2.09502 2.09372 2.11654 2.67244 2.68575 2.66926 2.07005 2.66695 2.07155 2.67416 2.67081 2.07058 2.07501 2.09010 2.11312 2.08708 1.93034 1.99795 1.94416 1.95414 1.95574 1.87912 1.89785 1.93631 1.92062 1.87159 1.93107 1.88636 1.97617 1.90582 1.90346 1.85858 2.10390 2.10229 2.07646 2.09982 2.11247 2.07089 2.10163 2.08602 2.09552 2.03548 2.13921 2.10849 2.10548 2.09475 2.08293 2.07448 2.10595 2.10274 1.90973 1.99673 1.91456 1.87398 1.87699 1.88792 3.13464 -0.00426 -3.09835 -1.01250 1.04194 0.94572 3.03157 -1.19718 1.11438 -0.98879 -3.11362 -2.93474 1.24528 -0.87955 3.10489 1.03080 -0.99366 0.97104 -1.10305 -3.12750 -1.05133 -3.12542 1.13330 1.60054 -1.50547 -2.58173 0.59544 -0.51334 2.66384 -3.10441 0.04323 0.00213 -3.13343 3.10482 -0.04437 -0.00175 3.13225 -3.13989 -0.00094 -0.00420 3.13476 0.00016 3.13610 -3.13380 0.00215 3.13813 0.00130 -0.00066 -3.13750 0.00105 3.13789 -3.13494 0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000450 0.000124 0.007121 0.002339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.349606e-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 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 11 8 24 4 11 18 4 5 12 13 14 15 6 7 8 16 9 17 10 10 19 20 21 22 23 1.4091 0.9895 1.4781 1.4769 1.0301 1.5497 1.5207 1.1053 1.1086 1.1076 1.1199 1.4138 1.4213 1.4125 1.0957 1.4113 1.0963 1.4151 1.4131 1.0957 1.0984 1.1058 1.1182 1.1043 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 8 4 4 11 4 4 4 5 5 12 2 2 2 3 3 14 3 3 6 5 5 8 5 5 9 1 1 6 7 7 10 8 8 9 2 2 2 21 21 22 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 24 11 18 18 5 12 13 12 13 13 3 14 15 14 15 15 6 7 7 8 16 16 9 17 17 6 10 10 10 19 19 9 20 20 21 22 23 22 23 23 110.5454 114.2255 111.1429 111.766 112.1012 107.6703 108.7437 110.8909 109.9652 107.3131 110.5602 107.9914 113.1979 109.2377 109.1435 106.5689 120.5476 120.463 118.9577 120.3536 121.0248 118.6206 120.414 119.5099 120.0744 116.6456 122.5944 120.7598 120.6227 120.0522 119.3244 118.8921 120.6463 120.4609 109.2833 114.3794 109.6783 107.4118 107.6021 108.2573 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 24 24 11 11 11 18 18 18 4 4 4 18 18 18 5 5 5 12 12 12 13 13 13 4 4 12 12 13 13 3 3 7 7 3 3 6 6 5 5 16 16 5 5 17 17 1 1 6 6 7 7 19 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 8 8 4 4 4 4 4 4 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 10 3 14 15 3 14 15 21 22 23 21 22 23 2 14 15 2 14 15 2 14 15 6 7 6 7 6 7 8 16 8 16 9 17 9 17 1 10 1 10 10 19 10 19 9 20 9 20 8 20 8 179.5879 -0.2476 -177.8197 -58.3604 59.3743 54.592 174.0513 -68.214 63.8207 -56.6179 -178.445 -168.911 70.6505 -51.1767 177.8558 59.1514 -57.007 55.6277 -63.0768 -179.2352 -60.3436 -179.0481 64.7935 91.7671 -86.1622 -147.8579 34.2128 -29.3319 152.7389 -177.8361 2.531 0.124 -179.5089 177.8714 -2.6115 -0.0905 179.4267 -179.8976 -0.0589 -0.256 179.5827 -0.0092 179.6696 -179.5236 0.1552 179.7875 0.078 -0.0414 -179.7509 0.0752 179.7852 -179.606 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,9,7,10,3,4,6,5,8,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:24ONCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1s6;s7;s8s9;s2;s3;s3;s4;s4;s6;s7;s2;s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.903130 0.000000 4.856746 2.469229 0.000000 5.547610 1.495825 1.539933 0.000000 3.626798 3.800723 1.503197 2.497678 0.000000 2.344081 4.666277 2.513183 3.346467 1.398234 0.000000 4.141454 4.575565 2.522066 3.303435 1.407835 2.429626 0.000000 1.375636 5.956698 3.790301 4.553466 2.405824 1.403379 2.767681 0.000000 3.678684 5.891077 3.806436 4.530254 2.432083 2.811373 1.395419 2.396925 0.000000 2.432254 6.505731 4.328018 5.069773 2.824881 2.461430 2.430341 1.401470 1.398539 0.000000 7.825838 1.489506 3.811860 2.467448 4.962662 5.735605 5.638151 6.944360 6.868224 7.467784 0.000000 5.684150 2.653480 1.112199 2.177971 2.164129 3.374091 2.691594 4.525119 4.057700 4.831563 4.063143 0.000000 4.882699 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2.489050 0.000000 5.656055 1.478082 1.549750 0.000000 3.709337 3.843507 1.520725 2.547105 0.000000 2.401280 4.706131 2.548879 3.408474 1.413768 0.000000 4.223482 4.647274 2.554290 3.362198 1.421326 2.442270 0.000000 1.409126 6.011784 3.847610 4.630213 2.451988 1.412522 2.815828 0.000000 3.746966 5.966226 3.851957 4.597083 2.458261 2.820371 1.411334 2.435500 0.000000 2.477194 6.560926 4.370903 5.132188 2.850691 2.458114 2.453661 1.415101 1.413090 0.000000 7.943080 1.476877 3.838408 2.481400 5.025685 5.812546 5.714257 7.033065 6.952554 7.545496 0.000000 5.783819 2.675745 1.105332 2.159491 2.175580 3.407785 2.724068 4.590881 4.110905 4.885031 4.060078 0.000000 4.951174 2.731397 1.108574 2.175954 2.166286 2.684957 3.423385 4.079210 4.598080 4.872804 4.128315 1.783256 0.000000 5.978364 2.103049 2.181655 1.107594 2.784272 3.819840 3.125258 4.831375 4.305803 5.045046 2.705837 2.503756 3.089980 0.000000 5.162036 2.177874 2.189602 1.119946 2.770766 3.181278 3.741889 4.333413 4.759987 5.017552 2.799623 3.087206 2.538312 1.785641 0.000000 2.586519 4.638294 2.776715 3.525337 2.190015 1.095718 3.445975 2.162999 3.915738 3.438684 5.725337 3.748938 2.497195 4.192740 3.117036 0.000000 5.319630 4.500800 2.755980 3.417432 2.181092 3.435302 1.096318 3.912123 2.178194 3.445473 5.518516 2.527649 3.753903 2.967994 4.058604 4.355371 0.000000 7.009047 1.030058 2.672778 2.084243 4.109315 4.786851 5.120677 6.168273 6.430195 6.888567 2.090553 2.925921 2.477380 2.974824 2.548765 4.509242 5.092352 0.000000 4.641190 6.718397 4.730046 5.398535 3.450642 3.916041 2.177430 3.427771 1.095684 2.171156 7.637122 4.821119 5.553784 4.939091 5.643429 5.011364 2.509432 7.267631 0.000000 2.744795 7.634711 5.469303 6.191712 3.949114 3.454939 3.449813 2.189454 2.185662 1.098427 8.573156 5.964065 5.951348 6.051960 6.022483 4.343687 4.353508 7.973329 2.506567 0.000000 8.240429 2.117217 4.165652 2.767733 5.195711 6.118129 5.620808 7.227681 6.813421 7.544831 1.105801 4.264625 4.701371 2.526402 3.196028 6.213322 5.282810 2.985048 7.365862 8.533462 0.000000 7.740163 2.189709 4.245873 2.796457 5.264747 5.817788 6.055685 6.978034 7.177417 7.596762 1.118181 4.712659 4.446188 3.093611 2.650967 5.621256 6.029074 2.586705 7.919682 8.580828 1.792520 0.000000 8.891595 2.121126 4.610023 3.424715 5.925925 6.725639 6.640296 8.001500 7.930170 8.548267 1.104345 4.690600 4.756079 3.713903 3.797616 6.563786 6.378153 2.392751 8.607002 9.594598 1.783525 1.801008 0.000000 0.989475 7.844021 5.776070 6.474969 4.432329 3.240877 4.694645 1.985787 3.932685 2.532658 8.779884 6.553250 5.861727 6.688946 5.996593 3.558395 5.776873 7.931504 4.656104 2.377144 9.005312 8.573457 9.758027 0.000000 2.4023095 0.4634658 0.4165584 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= 133 133 133 133 133 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 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= 3985 LenP2D= 13821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.43D-04 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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.850806895062 -479.921603374955 -0.070796479893 -480.059507208126 -0.137903833171 -480.064829647931 -0.005322439805 -480.070794607530 -0.005964959599 -480.071287947807 -0.000493340277 -480.071296938687 -0.000008990881 -480.071299648847 -0.000002710159 -480.071477469447 -0.000177820600 -480.071477690314 -0.000000220867 -480.071477668145 0.000000022169 -480.071477753772 -0.000000085627 -480.071477757452 -0.000000003680 -480.071477757514 -0.000000000062 -480.071477757548 -0.000000000035 -480.071477757556 -0.000000000008 -480.071477758 16 4.779834124416e+02 -2.269533403592e+03 7.357749497526e+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. -3.73998747e-01 1.17001799e-01 4.00421676e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016216109 0.021490306 0.001095863 -0.003123639 0.002485997 0.017148328 0.003611262 -0.004482771 -0.005628884 0.010711641 -0.007762307 -0.007755403 0.005687297 0.000744426 -0.008317505 -0.002363242 -0.005391040 0.002277840 0.003973682 -0.004034168 0.000261440 0.002335273 0.002077010 -0.000185882 -0.004315384 -0.011292117 0.004520502 0.002979540 -0.000453613 -0.001016956 0.004224787 -0.010362221 -0.009378276 0.000822900 0.001866689 0.005251717 0.000313905 0.002578758 0.002632948 0.000763662 0.002438509 -0.003180999 -0.000767596 0.003646841 0.001191322 0.000863022 0.004611533 -0.001870713 0.003670476 -0.004458714 -0.001090814 -0.000396445 0.001986451 -0.005851483 -0.001358876 -0.003467950 0.000948318 -0.009239655 -0.000033415 0.002880576 -0.001141323 -0.001054635 0.000916105 -0.002617742 0.008146290 0.004775131 0.002190255 0.000823257 0.000214719 -0.000607688 -0.000103115 0.000162104 0.021490306 0.005650824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -480.075697450763 -480.075884453364 -0.000187002600 -480.075871098210 0.000013355153 -480.075896604542 -0.000025506332 -480.076053556555 -0.000156952012 -480.076053356843 0.000000199712 -480.076053876792 -0.000000519949 -480.076053917975 -0.000000041183 -480.076053930900 -0.000000012926 -480.076053930948 -0.000000000048 -480.076053931009 -0.000000000061 -480.076053931009 0.000000000000 -480.076053931 12 4.776083383584e+02 -2.257736640995e+03 7.300862123819e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790536 -13.975786 -9.965644 -9.915236 -9.913823 -9.907783 -9.907109 -9.906490 -9.897941 -9.896269 -9.894843 -0.967307 -0.813939 -0.774724 -0.705817 -0.671488 -0.649103 -0.593956 -0.557651 -0.545155 -0.535241 -0.473289 -0.442750 -0.431837 -0.418481 -0.402018 -0.385156 -0.380985 -0.360147 -0.354828 -0.349964 -0.331112 -0.325568 -0.318620 -0.305578 -0.296047 -0.288473 -0.279939 -0.219029 -0.194458 -0.162114 -0.035866 -0.023840 0.034113 0.066992 0.087904 0.097191 0.102813 0.118315 0.123729 0.134604 0.144099 0.154111 0.159657 0.165661 0.172405 0.175737 0.178861 0.192758 0.195607 0.210389 0.231797 0.236958 0.253419 0.255572 0.268782 0.276016 0.286091 0.291364 0.318608 0.324926 0.330234 0.343417 0.353643 0.359955 0.369647 0.372752 0.380117 0.400483 0.407372 0.412314 0.421148 0.423791 0.432677 0.464487 0.496547 0.500041 0.522248 0.533721 0.542607 0.576762 0.616658 0.628891 0.643909 0.654518 0.700087 0.711796 0.733589 0.763596 0.774803 0.790529 0.853966 0.865994 0.912240 0.917907 0.939501 0.960533 0.981016 0.995755 1.013111 1.037243 1.062813 1.070272 1.086667 1.103959 1.120235 1.148145 1.187243 1.205915 1.225200 1.301244 1.343584 1.446300 1.506297 1.717828 22.311241 22.513725 22.540761 22.560287 22.604004 22.649080 22.673219 22.693755 22.780622 31.499754 41.519865 29.117035 22.049853 15.957216 15.959318 15.956049 15.955984 15.958773 15.955086 15.953722 15.955000 15.956423 2.581205 1.752165 1.537241 1.529784 1.688831 1.585216 1.506479 1.556454 1.573590 1.401096 1.444668 1.297017 1.144742 1.345246 1.303513 1.250885 1.173480 1.210899 1.245671 1.234417 1.604196 1.310351 1.274702 1.701097 1.303135 1.562539 1.459823 1.199834 1.621746 1.629686 1.414466 1.602251 1.473804 1.138143 1.297729 1.552248 1.228234 1.213901 1.220679 1.157385 1.247157 1.645631 1.322312 1.384948 1.131096 1.185619 1.259576 1.172952 1.597620 1.441261 1.196176 1.251494 1.302264 1.302763 1.259454 1.236379 1.397098 1.298378 1.189486 1.747617 1.505749 2.014824 1.527140 1.770272 1.826793 1.833788 2.192069 2.012353 2.027010 1.785233 1.760031 1.917867 1.934022 2.262751 2.230846 2.004848 1.838289 2.132806 1.917477 2.230183 2.291218 2.882396 2.522865 2.101457 2.586316 2.668182 2.410943 2.258042 2.349203 2.393462 2.987016 2.946447 2.809825 2.983787 3.017569 3.025777 2.983889 2.894531 2.783732 2.469756 2.956637 2.606458 2.872229 2.802735 2.511864 2.564432 2.673389 2.572947 2.606546 2.728016 2.885421 3.095026 3.269252 5.077446 57.407486 57.404695 57.400553 57.404526 57.402607 57.396405 57.382556 57.397992 57.383000 80.073154 105.845678 4.776083383584D+02 PT418.100S 2017-11-25T03:48:14.000+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 N C C C C C C C C C H H H H H H H H H H H H H -0.435712 -0.280391 -0.561554 -0.388404 0.547760 -0.557886 -0.452677 0.321504 -0.183396 -0.445289 -0.640217 0.230574 0.202493 0.226848 0.205692 0.264089 0.243057 0.246641 0.224080 0.228154 0.227329 0.198586 0.225811 0.352907 0.00000 -9.90778 -9.90711 -9.90649 -9.89794 -9.89627 -9.89484 -0.96731 -0.81394 -0.77472 -0.70582 -0.67149 -0.64910 -0.59396 -0.55765 -0.54515 -0.53524 -0.47329 -0.44275 -0.43184 -0.41848 -0.40202 -0.38516 -0.38098 -0.36015 -0.35483 -0.34996 -0.33111 -0.32557 -0.31862 -0.30558 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0.38912 0.49240 0.66800 -0.22205 -1.05133 0.96402 0.06072 -0.12788 -0.97861 0.31567 -0.44353 -0.23190 -0.54363 -0.02662 -0.23203 0.02003 0.52459 -0.22665 -0.03802 -0.25893 0.02543 0.02057 0.08953 0.48937 0.19745 0.09873 0.02770 0.35054 0.00045 -0.03644 -0.03576 0.00931 0.01871 -0.00521 0.00255 -0.06266 0.01437 -0.00271 -0.00765 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85944 0.94875 0.90011 1.03256 1.12932 1.29044 0.24470 0.39796 0.50646 1.15937 0.83104 0.83564 0.74605 0.90380 1.16874 0.96611 0.10355 0.38805 0.18881 1.17426 0.81415 0.72225 0.69465 0.86218 0.93621 0.88075 0.09579 0.23325 0.14379 1.17438 0.81425 0.73462 0.61438 0.79133 0.93694 0.88533 0.02156 0.27321 0.12247 1.17444 0.81399 0.75837 0.38773 0.89198 0.90946 0.76724 -0.13458 -0.25348 0.14883 1.17432 0.81404 0.74607 0.56260 0.88948 0.93322 0.81416 0.13775 0.21467 0.25220 1.17436 0.81409 0.74789 0.55392 0.90437 0.91705 0.80010 0.13546 0.15396 0.23698 1.17448 0.81401 0.77689 0.31091 0.88380 0.81370 0.82467 -0.02711 -0.03961 0.16270 1.17442 0.81414 0.75657 0.51102 0.90245 0.92295 0.77573 0.00663 0.10453 0.22255 1.17432 0.81417 0.74321 0.54738 0.91358 0.89558 0.82621 0.17652 0.06083 0.26113 1.17429 0.81444 0.73339 0.67997 0.87248 0.93641 0.86425 0.15953 0.23451 0.15663 0.51066 0.25943 0.51345 0.28920 0.51581 0.26227 0.51242 0.28867 0.51166 0.23410 0.51566 0.24754 0.50656 0.24191 0.51616 0.26129 0.51313 0.26828 0.51309 0.26042 0.51074 0.29812 0.51308 0.26477 0.48534 0.16230 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C H H H H H H H H H H H H H -0.442046 -0.291168 -0.557283 -0.368470 0.536015 -0.538512 -0.438184 0.305557 -0.190981 -0.412939 -0.625906 0.229909 0.197347 0.221921 0.198908 0.254233 0.236798 0.251526 0.222542 0.218591 0.226495 0.191142 0.222149 0.352356 0.00000 -2.98372359e-01 3.25284631e-03 3.61623364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7584 0.0083 0.9192 1.1917 -53.5921 -66.4818 -68.5376 5.5950 -3.4485 -2.1145 9.2784 -3.6113 -5.6671 5.5950 -3.4485 -2.1145 -84.8470 -18.9832 -5.7525 -3.2986 23.7267 25.1332 -2.6357 2.3954 1.0221 -7.5090 -2406.4479 -502.6239 -216.3378 -6.7229 -71.0693 17.4655 2.4870 -19.7404 9.6994 -552.1613 -506.4522 -118.5942 -10.2550 -23.6919 -5.7662 0 -480.0760539 7.055E-9 2.503E-4 6.8982492,-2.6849177,-4.2133315,4.1597713,-2.5639021,-1.5720792 C01 [X(C9H13N1O1)] -0.2983724 0.0032528 0.3616234 @ -0.000046046 -0.000425043 0.000090794 -0.000211300 0.000801297 0.000626340 -0.000374220 0.000035258 0.000149769 0.000669723 -0.000036099 -0.000507157 0.000012347 -0.000340559 0.000232764 0.000062347 0.000706345 -0.000196967 0.000087896 -0.000119646 -0.000080824 -0.000007526 0.000003253 0.000002357 0.000190124 -0.000036205 -0.000033954 -0.000590934 0.000172844 0.000156925 -0.000547444 -0.000127162 -0.000533118 0.000118576 0.000045678 -0.000153826 0.000141272 -0.000104762 -0.000153014 -0.000127743 -0.000075489 0.000140998 -0.000055441 -0.000060101 -0.000011887 -0.000064770 -0.000193863 0.000091589 -0.000041033 0.000058247 0.000055082 0.000063909 -0.000409089 0.000162303 0.000057126 -0.000049586 -0.000001073 0.000241002 0.000039127 -0.000084831 0.000170028 -0.000025730 0.000106683 0.000093219 -0.000068673 -0.000052617 0.000108447 0.000018905 0.000052291 0.000050440 0.000191052 -0.000058628 138.1024 AuxInfo=1/0/N:11,9,7,10,3,4,6,5,8,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:24ONCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1s6;s7;s8s9;s2;s3;s3;s4;s4;s6;s7;s2;s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000214613 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,9,7,10,3,4,6,5,8,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:24ONCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1s6;s7;s8s9;s2;s3;s3;s4;s4;s6;s7;s2;s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28225.inp" -scrdir="/scratch/" chk=000214613-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 000214613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000801 0.000259 0.077650 0.033276 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.336208e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 569.9660390731 136 316 136 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,9,7,10,3,4,6,5,8,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:24ONCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1s6;s7;s8s9;s2;s3;s3;s4;s4;s6;s7;s2;s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.978507 0.000000 4.948378 2.489049 0.000000 5.656055 1.478082 1.549748 0.000000 3.709337 3.843507 1.520725 2.547105 0.000000 2.401281 4.706130 2.548879 3.408473 1.413767 0.000000 4.223482 4.647274 2.554290 3.362197 1.421326 2.442270 0.000000 1.409126 6.011784 3.847611 4.630213 2.451988 1.412523 2.815828 0.000000 3.746966 5.966227 3.851958 4.597083 2.458261 2.820371 1.411334 2.435499 0.000000 2.477194 6.560926 4.370903 5.132187 2.850691 2.458115 2.453661 1.415100 1.413090 0.000000 7.943081 1.476877 3.838407 2.481401 5.025685 5.812546 5.714258 7.033065 6.952554 7.545496 0.000000 5.783820 2.675745 1.105333 2.159490 2.175581 3.407785 2.724068 4.590882 4.110906 4.885031 4.060078 0.000000 4.951175 2.731398 1.108574 2.175953 2.166286 2.684956 3.423385 4.079210 4.598080 4.872804 4.128315 1.783257 0.000000 5.978364 2.103050 2.181654 1.107594 2.784272 3.819839 3.125258 4.831374 4.305803 5.045046 2.705838 2.503756 3.089979 0.000000 5.162037 2.177874 2.189602 1.119947 2.770767 3.181278 3.741889 4.333413 4.759988 5.017553 2.799623 3.087207 2.538313 1.785641 0.000000 2.586520 4.638294 2.776715 3.525336 2.190015 1.095718 3.445975 2.162999 3.915738 3.438684 5.725336 3.748939 2.497195 4.192740 3.117036 0.000000 5.319630 4.500800 2.755980 3.417431 2.181092 3.435301 1.096318 3.912122 2.178194 3.445473 5.518516 2.527649 3.753903 2.967993 4.058604 4.355371 0.000000 7.009047 1.030058 2.672777 2.084243 4.109315 4.786851 5.120677 6.168273 6.430195 6.888567 2.090552 2.925921 2.477380 2.974824 2.548765 4.509241 5.092352 0.000000 4.641190 6.718397 4.730046 5.398535 3.450642 3.916042 2.177430 3.427771 1.095684 2.171156 7.637123 4.821120 5.553784 4.939090 5.643429 5.011364 2.509432 7.267631 0.000000 2.744795 7.634711 5.469303 6.191712 3.949114 3.454940 3.449813 2.189454 2.185661 1.098427 8.573156 5.964066 5.951348 6.051959 6.022483 4.343688 4.353508 7.973329 2.506567 0.000000 8.240429 2.117217 4.165652 2.767734 5.195712 6.118128 5.620808 7.227681 6.813422 7.544831 1.105801 4.264625 4.701371 2.526402 3.196028 6.213323 5.282810 2.985047 7.365862 8.533462 0.000000 7.740163 2.189708 4.245872 2.796457 5.264746 5.817787 6.055685 6.978033 7.177417 7.596761 1.118180 4.712658 4.446187 3.093611 2.650966 5.621256 6.029074 2.586704 7.919681 8.580827 1.792519 0.000000 8.891595 2.121126 4.610022 3.424715 5.925924 6.725638 6.640296 8.001500 7.930170 8.548267 1.104345 4.690600 4.756079 3.713904 3.797616 6.563786 6.378153 2.392751 8.607002 9.594598 1.783524 1.801007 0.000000 0.989474 7.844020 5.776070 6.474969 4.432328 3.240877 4.694645 1.985787 3.932684 2.532658 8.779883 6.553250 5.861726 6.688945 5.996592 3.558395 5.776873 7.931503 4.656104 2.377144 9.005312 8.573456 9.758026 0.000000 C9H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:11,9,7,10,3,4,6,5,8,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:24ONCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s1s6;s7;s8s9;s2;s3;s3;s4;s4;s6;s7;s2;s9;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.4023096 0.4634658 0.4165584 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= 3985 LenP2D= 13821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 8.43D-04 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= 133 133 133 133 133 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.864049177201 -479.928832532994 -0.064783355793 -480.063313579625 -0.134481046631 -480.069242356404 -0.005928776780 -480.075308783217 -0.006066426812 -480.075942283219 -0.000633500002 -480.075952004481 -0.000009721263 -480.075955239242 -0.000003234760 -480.076027557046 -0.000072317805 -480.076027719627 -0.000000162581 -480.076027705272 0.000000014355 -480.076027758783 -0.000000053511 -480.076027761873 -0.000000003089 -480.076027761926 -0.000000000053 -480.076027761934 -0.000000000008 -480.076027761940 -0.000000000006 -480.076027762 16 4.776084723206e+02 -2.257736905792e+03 7.300863666360e+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=44691291. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.19D-15 1.33D-09 XBig12= 2.10D+02 7.61D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 4.75D+01 1.17D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 1.65D-01 4.56D-02. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 4.91D-05 8.11D-04. 38 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 3.02D-09 5.33D-06. 3 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 1.82D-13 4.99D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 329 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.326 2.516 107.178 12.879 -4.501 69.336 225.594 13.939 218.066 36.566 -12.854 111.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT727.200S 2017-11-25T03:51:25.000+01:00 -18.79053 -13.97578 -9.96564 -9.91524 -9.91381 -9.90778 -9.90711 -9.90648 -9.89793 -9.89626 -9.89484 -0.96731 -0.81394 -0.77472 -0.70582 -0.67149 -0.64910 -0.59396 -0.55765 -0.54515 -0.53524 -0.47329 -0.44275 -0.43184 -0.41848 -0.40202 -0.38516 -0.38098 -0.36015 -0.35483 -0.34996 -0.33111 -0.32557 -0.31862 -0.30558 -0.29605 -0.28847 -0.27994 -0.21903 -0.19446 -0.16211 -0.03586 -0.02384 0.03412 0.06699 0.08791 0.09720 0.10281 0.11832 0.12373 0.13461 0.14410 0.15412 0.15966 0.16566 0.17241 0.17574 0.17886 0.19276 0.19561 0.21039 0.23180 0.23696 0.25342 0.25557 0.26879 0.27603 0.28616 0.29138 0.31862 0.32494 0.33023 0.34343 0.35363 0.35996 0.36964 0.37277 0.38012 0.40050 0.40734 0.41235 0.42116 0.42380 0.43270 0.46449 0.49655 0.50008 0.52227 0.53372 0.54262 0.57676 0.61665 0.62891 0.64391 0.65443 0.70010 0.71179 0.73360 0.76361 0.77481 0.79054 0.85397 0.86600 0.91225 0.91791 0.93951 0.96054 0.98102 0.99577 1.01311 1.03724 1.06278 1.07027 1.08667 1.10398 1.12023 1.14816 1.18724 1.20591 1.22521 1.30126 1.34359 1.44630 1.50630 1.71783 22.31125 22.51372 22.54076 22.56029 22.60400 22.64909 22.67322 22.69376 22.78063 31.49976 41.51987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C H H H H H H H H H H H H H -0.442058 -0.291113 -0.557309 -0.368529 0.536141 -0.538490 -0.438216 0.305561 -0.190920 -0.413004 -0.625938 0.229913 0.197343 0.221929 0.198914 0.254199 0.236797 0.251518 0.222510 0.218601 0.226502 0.191144 0.222151 0.352353 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.089706 -0.039595 -0.130053 0.052315 0.536141 -0.284291 -0.201419 0.305561 0.031590 -0.194403 0.013859 0.00000 -2.95002588e-01 2.29603158e-02 -3.63659683e-01 1.43325772e+02 2.51649242e+00 1.07177586e+02 1.28791490e+01 -4.50114157e+00 6.93361517e+01 -10.6474 -6.1358 -0.0003 0.0004 0.0007 6.2380 20.9046 74.4993 83.2926 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 20.5608 74.4611 83.2625 102.5195 204.9849 222.7715 236.3246 271.3613 295.0353 362.1455 385.6382 424.9060 458.5475 515.7218 562.5168 611.0783 675.5499 698.0952 740.4398 781.9926 800.8458 872.5926 888.5976 923.0409 961.7396 966.9046 985.0770 1017.9502 1033.8280 1084.3222 1106.7738 1124.2991 1140.0586 1157.6442 1173.2601 1181.7428 1210.3308 1264.3303 1270.9599 1293.5705 1310.4663 1361.2917 1393.7254 1433.5747 1448.0408 1463.8077 1467.7293 1474.9950 1480.2577 1488.6259 1497.1169 1594.4984 1629.6426 2857.7237 2872.8876 2981.3951 3007.9585 3015.9316 3055.4098 3077.2748 3109.5820 3127.5850 3144.7734 3154.7029 3431.5750 3579.7925 3.3924 3.5608 1.7740 2.5602 2.5146 3.8639 1.4181 3.8988 3.1226 1.1160 3.1011 3.0591 2.9718 7.1641 4.4824 4.2157 1.4589 2.0675 3.9424 1.5724 1.1762 1.4146 1.4983 3.1680 1.4160 1.8065 6.1943 1.8112 2.6192 1.5290 1.3190 1.7627 1.4232 2.8815 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