Gaussian 09 GINC-KIMIK2031 CBGUSER 000262092 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.1581999999999 0 1 AuxInfo=1/0/N:8,12,13,11,14,9,10,7,6,5,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:23SO1O1O1NNN2CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s1;s5;;s1;s7;s4s6s9;s9;s11;s12;s7s13;s5;s8;s8;s8;s6;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2677.inp" -scrdir="/scratch/" chk=000262092.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 000262092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 4 5 5 6 6 7 7 8 8 8 9 9 11 11 12 12 13 13 14 2 3 5 8 10 6 15 10 19 9 14 16 17 18 10 11 12 20 13 21 14 22 23 1.4383 1.4433 1.7633 1.7392 1.2248 1.4049 1.0397 1.4018 1.0362 1.3634 1.3527 1.1012 1.1084 1.1001 1.5067 1.4027 1.4014 1.0926 1.3946 1.0912 1.41 1.089 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 6 5 5 10 9 1 1 1 16 16 17 7 7 10 4 4 6 9 9 12 11 11 13 12 12 14 7 7 13 1 1 1 1 1 1 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 5 8 5 8 8 6 15 15 10 19 19 14 16 17 18 17 18 18 10 11 11 6 9 9 12 20 20 13 21 21 14 22 22 13 23 23 121.1243 107.7338 109.3971 102.1405 109.4318 105.7789 113.8038 117.1062 113.3507 120.5234 112.3442 121.0705 117.867 112.7196 114.4134 113.4112 104.4183 105.6942 105.3109 117.6609 123.1325 119.1952 120.6072 122.4626 116.729 118.2082 120.2131 121.5756 119.3951 120.0331 120.5717 118.8318 120.9769 120.1912 122.5645 116.115 121.3204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 2 3 3 3 5 5 5 1 1 15 15 5 5 19 19 14 14 9 9 7 7 11 11 7 7 10 10 9 9 20 20 11 11 21 21 12 12 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 10 10 10 10 9 9 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 15 6 15 6 15 16 17 18 16 17 18 16 17 18 10 19 10 19 4 9 4 9 10 11 13 23 4 6 4 6 12 20 12 20 13 21 13 21 14 22 14 22 7 23 7 23 61.7249 -162.8396 -169.6742 -34.2387 -55.1921 80.2433 103.2874 -137.6014 -16.7692 -31.5676 87.5436 -151.6242 -140.9234 -21.8122 99.0201 99.5284 -107.5867 -37.5996 115.2854 -16.1985 168.8309 -166.7154 18.314 -179.0376 -0.2781 0.0103 179.9616 162.0621 -23.0685 -16.748 158.1214 0.3582 -179.0101 179.0997 -0.2687 -0.167 179.9859 179.1922 -0.6548 -0.0786 -179.9546 179.7676 -0.1083 0.1648 -179.7841 -179.9583 0.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5068 LenP2D= 16838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.72D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00319 0.00938 0.01200 0.01580 0.01681 0.02027 0.02055 0.02079 0.02083 0.02118 0.02169 0.02345 0.02402 0.03337 0.04454 0.05244 0.06763 0.07016 0.07667 0.09225 0.10669 0.13746 0.14142 0.15693 0.15967 0.15999 0.16001 0.16018 0.16086 0.16429 0.17089 0.20980 0.21951 0.22105 0.22613 0.24679 0.24998 0.25129 0.26138 0.27659 0.28645 0.33115 0.33496 0.33938 0.33990 0.34522 0.34688 0.34944 0.35401 0.41122 0.41412 0.41973 0.43818 0.44703 0.45670 0.46013 0.48818 0.50931 0.52453 0.53793 0.89625 0.99208 RFO step: Lambda=-7.01608861D-07. 1 2 0.00144430 0.00000084 0.00000646 0.00000645 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 3.11622 3.08660 4.35750 3.63790 2.39432 2.56898 1.99353 2.67401 1.94485 2.59193 2.56670 2.07705 2.07687 2.07693 2.82057 2.66936 2.66821 2.06645 2.67182 2.06835 2.67772 2.06750 2.06925 2.10170 1.70474 1.84559 2.00565 1.86670 1.92997 1.74807 1.64319 1.83893 2.15508 2.07190 2.03835 2.05455 1.84296 1.86508 1.84448 1.95519 1.96777 1.97632 2.02386 2.15529 2.10394 2.10532 2.19184 1.98574 2.06208 2.08130 2.13980 2.07634 2.10286 2.10397 2.07551 2.11487 2.09281 2.14259 2.02870 2.11188 0.00672 1.86427 2.25381 -2.17182 -1.91425 -0.05669 1.16028 -3.03841 -0.92866 -1.09968 0.98481 3.09456 2.98795 -1.21074 0.89901 1.36052 -1.57240 -0.33603 3.01423 0.11703 -3.04883 3.05365 -0.11220 3.12623 -0.00074 -0.00203 -3.13835 3.10120 -0.01472 -0.05455 3.11271 0.00269 3.13835 -3.12364 0.01202 -0.00188 3.13717 -3.13732 0.00172 -0.00066 3.13833 -3.13970 -0.00071 0.00275 3.13881 -3.13628 -0.00021 0.00018 0.00050 -0.00001 -0.00021 -0.00014 0.00020 0.00006 0.00009 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00007 0.00003 0.00001 0.00001 -0.00005 0.00004 0.00002 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00049 0.00086 0.00048 -0.00009 -0.00047 0.00047 0.00014 0.00023 0.00012 -0.00014 -0.00007 0.00000 0.00007 0.00012 0.00024 0.00000 0.00004 -0.00001 -0.00007 0.00001 0.00005 -0.00001 -0.00001 -0.00045 0.00016 0.00013 0.00013 0.00012 -0.00013 -0.00029 0.00041 -0.00030 0.00001 0.00036 -0.00031 0.00010 0.00002 -0.00012 0.00013 -0.00009 -0.00026 0.00031 0.00013 0.00000 -0.00014 0.00021 0.00005 -0.00027 -0.00006 0.00014 -0.00008 0.00005 -0.00004 -0.00001 -0.00002 -0.00004 0.00006 -0.00006 0.00003 0.00003 -0.00078 -0.00101 -0.00118 -0.00141 -0.00092 -0.00115 -0.00092 -0.00107 -0.00070 -0.00054 -0.00070 -0.00033 -0.00075 -0.00091 -0.00053 0.00139 0.00109 0.00112 0.00082 0.00034 -0.00034 0.00071 0.00003 -0.00051 0.00010 0.00011 -0.00025 0.00006 0.00077 -0.00054 0.00017 -0.00020 -0.00034 0.00044 0.00030 0.00010 0.00012 0.00025 0.00027 0.00008 -0.00003 0.00007 -0.00005 -0.00020 0.00018 -0.00009 0.00029 0.00015 0.00035 0.00013 -0.00065 0.00003 -0.00009 0.00005 0.00013 -0.00012 0.00001 0.00006 0.00004 -0.00001 -0.00002 -0.00007 0.00003 0.00003 0.00001 0.00008 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00012 -0.00005 -0.00004 -0.00026 0.00057 0.00005 0.00002 0.00020 -0.00016 -0.00006 0.00028 -0.00003 -0.00002 0.00013 0.00021 -0.00004 -0.00011 -0.00013 -0.00006 0.00003 0.00003 0.00003 0.00013 -0.00016 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00003 -0.00007 0.00014 -0.00020 0.00002 -0.00013 0.00009 0.00040 0.00040 0.00043 0.00060 0.00061 0.00064 0.00046 0.00046 0.00049 -0.00017 -0.00057 -0.00025 -0.00064 -0.00055 -0.00055 -0.00019 -0.00019 0.00005 -0.00023 0.00065 -0.00059 -0.00028 -0.00028 -0.00001 -0.00001 -0.00019 0.00026 -0.00048 -0.00003 0.00020 0.00026 -0.00027 -0.00021 0.00019 0.00027 0.00013 0.00021 -0.00064 0.00066 -0.00072 0.00058 0.00065 0.00120 0.00061 -0.00074 -0.00044 0.00037 0.00019 0.00036 0.00000 -0.00013 -0.00001 0.00004 0.00006 0.00010 0.00017 0.00002 0.00007 -0.00001 0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00047 0.00002 0.00007 0.00010 -0.00010 0.00046 -0.00025 0.00042 -0.00008 -0.00015 0.00030 -0.00003 0.00006 0.00000 0.00001 0.00034 -0.00013 -0.00036 0.00019 0.00008 0.00003 -0.00011 0.00024 0.00018 -0.00043 -0.00006 0.00015 -0.00009 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00005 0.00000 -0.00085 -0.00088 -0.00136 -0.00138 -0.00106 -0.00109 -0.00053 -0.00068 -0.00028 0.00006 -0.00009 0.00031 -0.00029 -0.00044 -0.00004 0.00122 0.00053 0.00087 0.00017 -0.00021 -0.00088 0.00051 -0.00016 -0.00047 -0.00013 0.00076 -0.00084 -0.00022 0.00049 -0.00055 0.00016 -0.00039 -0.00008 -0.00004 0.00027 0.00030 0.00038 -0.00002 0.00005 0.00027 0.00024 0.00020 0.00017 -0.00084 0.00084 -0.00081 0.00087 3.11687 3.08780 4.35810 3.63716 2.39389 2.56936 1.99372 2.67436 1.94485 2.59180 2.56669 2.07709 2.07694 2.07704 2.82074 2.66938 2.66828 2.06644 2.67183 2.06836 2.67776 2.06750 2.06924 2.10123 1.70476 1.84566 2.00576 1.86659 1.93043 1.74783 1.64361 1.83884 2.15493 2.07220 2.03832 2.05462 1.84296 1.86508 1.84482 1.95506 1.96741 1.97651 2.02394 2.15532 2.10383 2.10556 2.19202 1.98531 2.06202 2.08145 2.13971 2.07637 2.10283 2.10399 2.07549 2.11486 2.09282 2.14255 2.02875 2.11188 0.00587 1.86340 2.25245 -2.17320 -1.91531 -0.05778 1.15975 -3.03909 -0.92894 -1.09962 0.98473 3.09487 2.98765 -1.21119 0.89896 1.36175 -1.57187 -0.33516 3.01440 0.11682 -3.04971 3.05416 -0.11237 3.12576 -0.00087 -0.00128 -3.13919 3.10097 -0.01424 -0.05510 3.11287 0.00230 3.13827 -3.12368 0.01229 -0.00157 3.13754 -3.13735 0.00177 -0.00039 3.13857 -3.13951 -0.00054 0.00191 3.13965 -3.13709 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000503 0.000064 0.005569 0.001445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.392969e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 4 5 5 6 6 7 7 8 8 8 9 9 11 11 12 12 13 13 14 2 3 5 8 10 6 15 10 19 9 14 16 17 18 10 11 12 20 13 21 14 22 23 1.649 1.6334 2.3059 1.9251 1.267 1.3594 1.0549 1.415 1.0292 1.3716 1.3582 1.0991 1.099 1.0991 1.4926 1.4126 1.412 1.0935 1.4139 1.0945 1.417 1.0941 1.095 -DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 5 1 1 6 5 5 10 9 1 1 1 16 16 17 7 7 10 4 4 6 9 9 12 11 11 13 12 12 14 7 7 13 1 1 1 1 1 1 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 5 8 5 8 8 6 15 15 10 19 19 14 16 17 18 17 18 18 10 11 11 6 9 9 12 20 20 13 21 21 14 22 22 13 23 23 120.4184 97.6745 105.7443 114.9156 106.9538 110.5792 100.1571 94.1479 105.3627 123.4767 118.7111 116.7889 117.7173 105.5938 106.861 105.6808 112.0242 112.7449 113.2347 115.9588 123.4892 120.5467 120.6258 125.5834 113.7745 118.1482 119.2494 122.6014 118.9658 120.4852 120.5489 118.9177 121.1731 119.909 122.7616 116.2359 121.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 2 2 3 3 8 8 2 2 2 3 3 3 5 5 5 1 1 15 15 5 5 19 19 14 14 9 9 7 7 11 11 7 7 10 10 9 9 20 20 11 11 21 21 12 12 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 10 10 10 10 9 9 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 15 6 15 6 15 16 17 18 16 17 18 16 17 18 10 19 10 19 4 9 4 9 10 11 13 23 4 6 4 6 12 20 12 20 13 21 13 21 14 22 14 22 7 23 7 0.3849 106.815 129.1338 -124.4361 -109.6782 -3.2481 66.4789 -174.0882 -53.2085 -63.0072 56.4257 177.3054 171.1967 -69.3704 51.5093 77.9522 -90.0917 -19.2533 172.7028 6.7052 -174.6849 174.9614 -6.4288 179.1198 -0.0425 -0.1165 -179.8141 177.6854 -0.8436 -3.1258 178.3452 0.1543 179.8143 -178.9711 0.6889 -0.1074 179.7464 -179.7553 0.0986 -0.038 179.813 -179.8918 -0.0408 0.1573 179.8408 -179.6956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1581999999999 AuxInfo=1/0/N:8,12,13,11,14,9,10,7,6,5,4,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:23SO1O1O1NNN2CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s1;s5;;s1;s7;s4s6s9;s9;s11;s12;s7s13;s5;s8;s8;s8;s6;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.438267 0.000000 1.443285 2.509514 0.000000 3.637320 4.598414 4.419740 0.000000 1.763295 2.592832 2.502545 2.761777 0.000000 2.661351 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1.822618 0.000000 2.461228 2.958698 3.760998 2.904065 3.483322 3.893896 5.757823 1.099065 4.822975 3.619028 5.306491 6.618056 7.342305 6.929934 2.944078 1.830335 1.835445 0.000000 3.329097 2.996526 4.325888 3.224991 2.061921 1.029168 2.191946 4.861277 2.523708 2.091457 3.932567 4.803958 4.621120 3.470419 2.867430 5.564160 5.372995 4.736618 0.000000 5.623935 4.658146 7.217348 2.652147 5.129936 4.113738 3.422198 5.792944 2.168085 2.725707 1.093516 2.202993 3.445532 3.874690 4.897539 6.288253 6.594319 4.895961 4.533878 0.000000 7.557887 6.261652 9.020179 5.062818 7.101931 5.853828 3.931785 8.020550 3.424373 4.699116 2.181656 1.094522 2.184057 3.437452 7.116686 8.367482 8.916641 7.228816 5.868855 2.556496 0.000000 7.952048 6.584590 9.155961 6.203897 7.370686 6.015491 3.412768 8.946679 3.856456 5.347526 3.436837 2.190297 1.094071 2.179648 7.726720 9.294346 9.835316 8.386466 5.595067 4.373007 2.536508 0.000000 6.634422 5.488375 7.578499 5.695930 5.858898 4.579905 2.087772 8.047569 3.312969 4.516891 3.877376 3.440360 2.192084 1.094999 6.489472 8.487049 8.816278 7.729200 3.832229 4.968485 4.358938 2.526534 0.000000 1.3622020 0.3048607 0.2917300 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5074 LenP2D= 16763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.75D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1058.44415701220 -1058.22853488689 0.215622125308 -1058.80669415798 -0.578159271087 -1058.83562249731 -0.028928339329 -1058.95828420847 -0.122661711164 -1058.97164093920 -0.013356730728 -1058.97381359003 -0.002172650833 -1058.97408691089 -0.000273320857 -1058.97412391289 -0.000037002003 -1058.97412716877 -0.000003255876 -1058.97404950707 0.000077661701 -1058.97404942109 0.000000085978 -1058.97404967387 -0.000000252779 -1058.97404977000 -0.000000096136 -1058.97404979979 -0.000000029790 -1058.97404980050 -0.000000000709 -1058.97404980059 -0.000000000091 -1058.97404980061 -0.000000000018 -1058.97404980061 0.000000000000 -1058.97404980 19 1.056663620527e+03 -4.516293887710e+03 1.387865608889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93558026e+00 -1.30882806e+00 -6.89407415e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.092508468 -0.073904967 0.028894899 -0.000666478 0.130269207 -0.141662683 0.145788929 -0.014690784 0.123498454 0.019365773 -0.057150134 0.025277056 -0.035934826 0.003765222 0.018316267 -0.014498006 0.025135449 0.008479086 0.007627429 0.006660012 0.000319707 -0.021036346 -0.081071630 -0.032181070 0.007208586 0.006731911 0.004268874 -0.015152241 0.044998691 -0.027154350 0.003269462 -0.008963705 0.001930489 -0.002296785 -0.012864030 -0.001788852 -0.007772734 0.009898253 -0.001800327 -0.003662329 0.006836928 -0.000931213 0.007803770 -0.000082542 -0.007207476 0.007282969 0.008830195 0.002222723 0.002337709 0.010139636 0.004790589 -0.000140148 0.009294779 0.000129419 -0.004015332 -0.011779982 -0.004297428 0.001538926 0.000268238 0.000619269 -0.001440548 -0.001844604 -0.000782785 -0.003267199 0.001133755 -0.000936115 0.000167887 -0.001609901 -0.000004530 0.145788929 0.039538434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1059.06821846910 -1059.06826748225 -0.000049013147 -1059.06811832941 0.000149152832 -1059.06827018914 -0.000151859726 -1059.06828294227 -0.000012753129 -1059.06842360540 -0.000140663132 -1059.06841478177 0.000008823635 -1059.06842383589 -0.000009054125 -1059.06842400206 -0.000000166172 -1059.06842408981 -0.000000087744 -1059.06842414392 -0.000000054114 -1059.06842414923 -0.000000005303 -1059.06842414950 -0.000000000277 -1059.06842414955 -0.000000000046 -1059.06842414958 -0.000000000030 -1059.06842415 15 1.055062280810e+03 -4.466487696073e+03 1.364824297193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 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 -88.255059 -18.780036 -18.762539 -18.760551 -14.092118 -14.072442 -14.037247 -10.036679 -9.980889 -9.969593 -9.955269 -9.950161 -9.948383 -9.945571 -7.848687 -5.869392 -5.867327 -5.863496 -1.002436 -0.951500 -0.936549 -0.903329 -0.865975 -0.769052 -0.757629 -0.720105 -0.702223 -0.622345 -0.603301 -0.578925 -0.574250 -0.522082 -0.485005 -0.473361 -0.457055 -0.448008 -0.426730 -0.419821 -0.414741 -0.413926 -0.394883 -0.387487 -0.386491 -0.372377 -0.360045 -0.359269 -0.306118 -0.291878 -0.280823 -0.270281 -0.260485 -0.241408 -0.238127 -0.235471 -0.230392 -0.210617 -0.144203 -0.105408 -0.086104 -0.040849 -0.018131 -0.016150 0.020999 0.050072 0.068974 0.074155 0.093420 0.102613 0.104048 0.106374 0.127331 0.132332 0.142367 0.155478 0.167138 0.189602 0.192658 0.209852 0.223504 0.232949 0.235630 0.242672 0.244787 0.262758 0.276286 0.287751 0.296332 0.305780 0.310369 0.328354 0.336777 0.357460 0.363494 0.375603 0.376252 0.398460 0.409465 0.415601 0.425963 0.444656 0.453033 0.462997 0.494052 0.507644 0.523359 0.538324 0.555754 0.569305 0.575584 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6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74112 1.22725 0.97869 1.00554 1.16002 0.60757 1.79518 1.79509 1.79989 0.20917 0.20986 0.20984 0.67795 0.67164 0.72222 0.31769 0.40179 0.55324 1.13287 0.85894 0.97791 1.02182 0.97333 1.24582 1.02989 0.36950 0.52798 0.41777 1.13289 0.85891 0.98185 1.02248 0.98150 1.08414 1.18079 0.38226 0.42532 0.48861 1.13253 0.85916 0.97435 0.86322 1.21341 1.08824 1.06966 0.39976 0.26891 0.38851 1.16025 0.82989 0.91886 0.92060 0.82375 1.09770 0.84385 0.13472 0.26396 0.29502 1.15927 0.83096 0.84433 0.71537 0.94789 1.03220 1.08876 0.11395 0.24238 0.37027 1.15973 0.83035 0.88368 0.76345 1.00332 1.04599 0.88252 0.13497 0.10884 0.26350 1.17433 0.81426 0.73635 0.80619 0.93684 0.77415 0.96831 0.19920 0.12941 0.23669 1.17437 0.81396 0.76899 0.39372 0.88805 0.88026 0.81576 0.02679 -0.03095 0.17666 1.17454 0.81394 0.79824 0.21220 0.88326 0.83546 0.76333 0.12811 0.03247 0.14352 1.17439 0.81407 0.75892 0.53063 0.88465 0.95756 0.77001 0.02372 0.17247 0.16610 1.17444 0.81416 0.76218 0.51601 0.89209 0.93397 0.76931 0.06950 0.04776 0.19478 1.17442 0.81416 0.76116 0.51369 0.90743 0.91410 0.78157 0.15568 -0.07801 0.21067 1.17443 0.81416 0.77220 0.49443 0.84290 0.96882 0.76979 0.15461 0.16342 0.19716 0.49240 0.21944 0.50105 0.20436 0.50237 0.22919 0.49977 0.21353 0.47091 0.14305 0.50791 0.21314 0.51326 0.23631 0.51210 0.24717 0.51501 0.23067 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 S O O O N N N C C C C C C C H H H H H H H H H 0.916242 -0.555840 -0.538761 -0.257751 -0.288596 -0.345385 -0.076358 -0.775716 0.092383 0.214930 -0.252517 -0.174203 -0.154877 -0.351925 0.288167 0.294587 0.268439 0.286698 0.386046 0.278948 0.250429 0.240737 0.254322 0.00000 -2.14051351e+00 -1.36622713e+00 1.33528256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4406 -3.4726 0.3394 6.4633 -77.7520 -91.0542 -92.4634 -18.4392 8.2742 2.4779 9.3379 -3.9643 -5.3736 -18.4392 8.2742 2.4779 -203.3851 -48.8737 -37.4788 -74.1629 -94.4837 -29.9118 -37.8615 -23.0719 -21.9291 1.6805 -3912.1361 -647.3113 -492.6338 -442.9984 28.8694 -118.4186 14.2667 -123.4023 -11.1752 -809.0092 -727.7066 -207.8058 4.9629 -28.6874 -46.3859 0 -1059.0684241 7.998E-9 1.208E-4 6.9424722,-2.9473579,-3.9951143,-13.7091279,6.1516921,1.842293 C01 [X(C7H9N3O3S1)] -2.1405135 -1.3662271 0.1335283 @ -0.000177471 -0.000567711 0.000194427 -0.000126281 0.000013289 -0.000140275 0.000365403 0.000338285 -0.000068801 -0.000063371 0.000134251 0.000006065 0.000172127 0.000004847 0.000045721 -0.000182613 0.000202564 -0.000090311 0.000005096 -0.000026115 0.000027586 -0.000091648 0.000242924 0.000025865 -0.000040253 0.000083208 0.000061695 0.000086744 -0.000275005 -0.000038402 0.000036836 -0.000024383 0.000000656 -0.000017989 -0.000012148 -0.000001312 -0.000021266 0.000005088 0.000019375 0.000046649 0.000023120 -0.000095239 0.000024977 -0.000044141 0.000029857 -0.000003698 -0.000012410 -0.000012619 0.000023207 0.000001208 0.000001303 -0.000004591 -0.000040328 -0.000007763 0.000004344 -0.000025921 -0.000000242 -0.000008496 -0.000003063 0.000005100 -0.000001299 -0.000008318 0.000006448 -0.000009211 -0.000001321 0.000006138 -0.000017198 -0.000007921 0.000024728 206.1581999999999 AuxInfo=1/0/N:12,13,11,14,9,10,5,7,6,4;8,2,3,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1;2.1,3.1,4.3/rA:23S3O1O1O1N2NN2CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s5;;s1;s7;s4s6s9;s9;s11;s12;s7s13;s5;s8;s8;s8;s6;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000262092 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H9N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1581999999999 0 1 AuxInfo=1/0/N:12,13,11,14,9,10,5,7,6,4;8,2,3,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1;2.1,3.1,4.3/rA:23S3O1O1O1N2NN2CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s5;;s1;s7;s4s6s9;s9;s11;s12;s7s13;s5;s8;s8;s8;s6;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3784.inp" -scrdir="/scratch/" chk=000262092-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 000262092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000598 0.000129 0.045081 0.013501 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.303164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.5327246561 166 384 166 56 56 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 23 23 23 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 0 206.1581999999999 AuxInfo=1/0/N:12,13,11,14,9,10,5,7,6,4;8,2,3,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1;2.1,3.1,4.3/rA:23S3O1O1O1N2NN2CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s5;;s1;s7;s4s6s9;s9;s11;s12;s7s13;s5;s8;s8;s8;s6;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.649032 0.000000 1.633359 2.848618 0.000000 3.591677 3.364849 5.192092 0.000000 2.305888 3.008659 3.340414 2.813693 0.000000 2.875903 2.781667 4.116323 2.331158 1.359447 0.000000 4.909596 3.897105 6.096703 3.623830 4.011557 2.664189 0.000000 1.925095 2.854486 2.864900 3.719042 3.484792 4.128694 6.158651 0.000000 4.549208 3.578549 5.979718 2.456418 3.726934 2.435770 1.371590 5.415861 0.000000 3.451336 2.950359 4.960966 1.267020 2.443880 1.415023 2.429256 4.196752 1.492582 0.000000 5.546786 4.446163 7.060023 2.954267 4.946627 3.746977 2.452486 6.070491 1.412563 2.523143 0.000000 6.693736 5.422908 8.120358 4.360918 6.143774 4.856014 2.837276 7.337796 2.422964 3.801629 1.411955 0.000000 6.946453 5.634600 8.207608 5.119092 6.320710 4.967724 2.436321 7.914734 2.763068 4.254815 2.434380 1.413865 0.000000 6.124548 4.934596 7.252275 4.780305 5.363333 4.020932 1.358242 7.357211 2.336457 3.678497 2.782849 2.438113 1.416987 0.000000 2.604209 3.397834 3.806694 2.320872 1.054933 1.928953 4.506457 3.150456 3.913253 2.452476 4.935658 6.249999 6.644323 5.858601 0.000000 2.460013 3.068716 3.055047 4.534472 4.414221 4.941323 6.712960 1.099127 6.008829 4.952855 6.565551 7.741873 8.312759 7.817091 4.195761 0.000000 2.478147 3.766902 3.021424 4.287314 3.673664 4.599174 6.893656 1.099034 6.174920 4.831222 6.897174 8.213309 8.781155 8.155496 3.233924 1.822617 0.000000 2.461229 2.958698 3.760998 2.904066 3.483322 3.893896 5.757823 1.099065 4.822975 3.619028 5.306492 6.618057 7.342305 6.929934 2.944078 1.830335 1.835445 0.000000 3.329097 2.996526 4.325888 3.224991 2.061922 1.029168 2.191946 4.861277 2.523707 2.091457 3.932566 4.803957 4.621120 3.470419 2.867430 5.564160 5.372996 4.736618 0.000000 5.623935 4.658146 7.217347 2.652146 5.129936 4.113738 3.422198 5.792944 2.168085 2.725707 1.093517 2.202993 3.445532 3.874691 4.897539 6.288253 6.594319 4.895960 4.533877 0.000000 7.557887 6.261652 9.020178 5.062818 7.101931 5.853828 3.931785 8.020550 3.424373 4.699116 2.181656 1.094522 2.184057 3.437451 7.116687 8.367483 8.916641 7.228815 5.868854 2.556496 0.000000 7.952048 6.584591 9.155961 6.203897 7.370687 6.015491 3.412768 8.946679 3.856457 5.347526 3.436837 2.190297 1.094072 2.179649 7.726721 9.294347 9.835317 8.386466 5.595067 4.373008 2.536508 0.000000 6.634421 5.488375 7.578498 5.695929 5.858898 4.579905 2.087772 8.047568 3.312969 4.516891 3.877375 3.440359 2.192083 1.094999 6.489472 8.487050 8.816278 7.729200 3.832228 4.968485 4.358938 2.526534 0.000000 C7H9N3O3S 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 0 206.1581999999999 AuxInfo=1/0/N:12,13,11,14,9,10,5,7,6,4;8,2,3,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,10.1;2.1,3.1,4.3/rA:23S3O1O1O1N2NN2CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;s5;;s1;s7;s4s6s9;s9;s11;s12;s7s13;s5;s8;s8;s8;s6;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3622021 0.3048607 0.2917300 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= 5671 NPrTT= 28761 LenC2= 5074 LenP2D= 16763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.75D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1058.51303507600 -1057.82236435120 0.690670724796 -1058.55677710200 -0.734412750797 -1057.55490781920 1.001869282797 -1058.73443057517 -1.179522755964 -1058.95717297105 -0.222742395883 -1059.02795889698 -0.070785925925 -1059.06298161466 -0.035022717680 -1059.06596384956 -0.002982234902 -1059.06828176205 -0.002317912495 -1059.06839263856 -0.000110876502 -1059.06840639230 -0.000013753749 -1059.06840954191 -0.000003149602 -1059.06840561689 0.000003925016 -1059.06839609465 0.000009522241 -1059.06840593010 -0.000009835450 -1059.06840608793 -0.000000157830 -1059.06840616036 -0.000000072435 -1059.06840622844 -0.000000068073 -1059.06840622919 -0.000000000750 -1059.06840622943 -0.000000000246 -1059.06840622945 -0.000000000019 -1059.06840622946 -0.000000000010 -1059.06840623 23 1.055062440923e+03 -4.466488042298e+03 1.364824470490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406266. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.56D-15 1.39D-09 XBig12= 1.22D+03 2.91D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 6.97D+02 6.71D+00. 69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 3.62D+00 3.07D-01. 69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 4.22D-03 1.09D-02. 57 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 1.17D-06 1.22D-04. 12 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 5.16D-11 7.44D-07. 3 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 8.49D-15 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.242 -0.644 128.517 1.916 -4.377 98.668 555.854 59.614 320.382 59.190 17.005 306.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT970.500S Wed Mar 7 23:12:50 2018 -88.25506 -18.78004 -18.76254 -18.76055 -14.09211 -14.07245 -14.03723 -10.03667 -9.98088 -9.96958 -9.95526 -9.95016 -9.94837 -9.94557 -7.84869 -5.86940 -5.86733 -5.86350 -1.00243 -0.95150 -0.93655 -0.90332 -0.86598 -0.76905 -0.75763 -0.72010 -0.70222 -0.62234 -0.60330 -0.57893 -0.57425 -0.52208 -0.48500 -0.47336 -0.45705 -0.44801 -0.42673 -0.41982 -0.41474 -0.41392 -0.39488 -0.38748 -0.38649 -0.37238 -0.36004 -0.35927 -0.30612 -0.29188 -0.28083 -0.27028 -0.26048 -0.24141 -0.23813 -0.23547 -0.23039 -0.21062 -0.14420 -0.10540 -0.08610 -0.04085 -0.01813 -0.01615 0.02100 0.05007 0.06898 0.07416 0.09343 0.10262 0.10405 0.10638 0.12733 0.13233 0.14238 0.15548 0.16715 0.18962 0.19267 0.20987 0.22351 0.23298 0.23564 0.24268 0.24480 0.26278 0.27632 0.28777 0.29634 0.30581 0.31038 0.32836 0.33679 0.35751 0.36351 0.37565 0.37627 0.39850 0.40945 0.41560 0.42598 0.44467 0.45305 0.46299 0.49407 0.50765 0.52336 0.53832 0.55574 0.56931 0.57558 0.59201 0.60563 0.63505 0.64227 0.65474 0.66693 0.67595 0.70369 0.71231 0.73553 0.74682 0.75714 0.77762 0.79412 0.81146 0.85119 0.86586 0.86931 0.89595 0.91084 0.92118 0.93488 0.97428 0.99581 1.01155 1.05974 1.07506 1.08917 1.10933 1.12651 1.15718 1.23889 1.28543 1.34201 1.37092 1.42759 1.44961 1.55090 1.69188 5.06928 5.08374 5.12959 7.25146 22.26358 22.42618 22.49108 22.50851 22.57593 22.61108 22.70238 31.36322 31.46782 31.50584 41.39326 41.43191 41.52865 191.46776 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 S O O O N N N C C C C C C C H H H H H H H H H 0.916249 -0.555862 -0.538762 -0.257760 -0.288660 -0.345380 -0.076482 -0.775640 0.092656 0.214921 -0.252529 -0.174225 -0.154928 -0.351894 0.288182 0.294561 0.268416 0.286688 0.386042 0.278919 0.250427 0.240751 0.254309 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 S O O O N N N C C C C C C C 0.916249 -0.555862 -0.538762 -0.257760 -0.000477 0.040662 -0.076482 0.074025 0.092656 0.214921 0.026390 0.076203 0.085823 -0.097585 0.00000 2.17786334e+00 1.31172424e+00 4.30100569e-02 2.40241686e+02 -6.43787734e-01 1.28517466e+02 1.91625335e+00 -4.37675488e+00 9.86677640e+01 -13.5521 -5.8911 -1.4803 -0.0027 -0.0018 -0.0009 26.9628 38.4234 50.1719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6615 38.1593 50.0959 87.3750 97.3065 120.4395 156.9693 172.7638 180.9799 230.1630 240.6887 299.4810 319.5297 342.5009 374.2210 400.8726 424.9655 455.7748 485.9538 550.6959 615.4694 673.9253 697.5554 750.9211 774.0221 798.7852 815.3674 843.0058 879.1653 916.9593 952.1182 971.0916 973.2064 974.2652 1008.3773 1013.5380 1025.1219 1053.9985 1087.0697 1152.7079 1164.0078 1264.0369 1286.6114 1296.3598 1336.8789 1366.3912 1416.6737 1418.3843 1419.3276 1448.4576 1455.3456 1565.9229 1580.4342 1606.7165 3024.2529 3143.7784 3154.1371 3172.2597 3175.9393 3179.0535 3182.6856 3183.1646 3461.7978 7.6610 5.1336 4.6720 5.6514 6.0969 10.7596 5.5386 1.6377 2.0000 7.2906 4.3688 7.3961 7.0994 5.8849 8.1438 3.3867 4.9478 4.9939 5.6632 8.1460 7.3991 3.9832 6.0503 1.7797 3.8669 1.7474 2.2505 4.3081 4.0972 1.3133 1.2553 3.8307 1.4848 1.4797 1.6811 1.3537 2.8487 2.6450 1.6033 2.6210 1.0877 4.0951 1.5304 1.1442 5.9185 1.7363 1.4275 1.1092 1.1911 2.1817 1.5110 6.0196 5.7630 7.1133 1.0241 1.0883 1.0908 1.0951 1.1070 1.1084 1.0757 1.0976 1.0796 0.0032 0.0044 0.0069 0.0254 0.0340 0.0920 0.0804 0.0288 0.0386 0.2276 0.1491 0.3908 0.4271 0.4067 0.6719 0.3207 0.5265 0.6112 0.7879 1.4555 1.6514 1.0659 1.7345 0.5913 1.3650 0.6569 0.8815 1.8038 1.8659 0.6506 0.6705 2.1284 0.8286 0.8275 1.0071 0.8193 1.7638 1.7312 1.1163 2.0519 0.8683 3.8551 1.4926 1.1330 6.2323 1.9100 1.6879 1.3148 1.4137 2.6968 1.8856 8.6968 8.4811 10.8193 5.5184 6.3373 6.3939 6.4932 6.5789 6.5997 6.4199 6.5527 7.6229 1.7283 3.5426 2.5716 4.8995 1.8420 10.3344 2.0930 3.2013 12.0329 16.1118 2.2732 9.2161 19.0907 17.6605 17.3630 4.6082 6.1908 1.3120 4.3767 25.2995 6.8497 23.1805 4.4202 41.1217 29.1709 72.1465 0.4966 15.5561 35.9164 0.1681 68.3954 2.8806 11.7426 28.0884 89.5621 0.1617 11.4537 19.3932 15.6694 116.4790 1.3522 37.4822 5.2761 12.1868 6.9626 407.8923 4.4489 5.5213 10.1962 19.0036 163.5901 9.1589 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