Gaussian 09 GINC-KIMIK2069 CBGUSER 000102926 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.07069999999993 0 1 AuxInfo=1/0/N:12,14,10,13,8,11,9,5,7,3,6,1,4,2/CRV:4.3,11.1/rA:28OOOOOO1OCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s11;s7s13;s8;s9;s10;s11;s12;s12;s1;s2;s3;s4;s14;s14;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30313.inp" -scrdir="/scratch/" chk=000102926.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102926 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 8 21 9 22 10 23 11 24 12 27 13 14 28 9 10 15 11 16 12 17 13 18 19 20 14 25 26 1.4279 0.9725 1.425 0.9718 1.4363 0.9722 1.4221 0.9726 1.4265 0.9721 1.2321 1.4133 0.9725 1.5436 1.5407 1.0975 1.5391 1.095 1.5288 1.0956 1.5294 1.0946 1.095 1.0932 1.5167 1.0934 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 9 10 11 12 14 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 4 4 4 9 9 13 5 5 5 10 10 19 6 6 11 7 7 7 13 13 25 1 2 3 4 5 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 21 22 23 24 27 28 9 10 15 10 15 15 8 11 16 11 16 16 8 12 17 12 17 17 9 13 18 13 18 18 10 19 20 19 20 20 11 14 14 13 25 26 25 26 26 107.5125 108.1104 107.5572 107.5601 107.5199 107.4837 108.6728 110.2028 105.1169 114.5634 108.8894 108.965 110.0098 108.4669 106.6038 113.6 107.9948 109.9378 106.5973 107.0579 105.3473 115.7985 110.5654 110.7908 110.859 106.497 108.1336 112.1436 111.2839 107.7016 109.4753 107.8794 107.6775 111.5496 111.2643 108.8594 121.7086 121.2338 117.0522 110.4046 109.2092 107.7165 109.7852 109.8246 109.8703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 21 21 21 22 22 22 23 23 23 24 24 24 27 27 27 28 28 28 1 1 1 10 10 10 15 15 15 1 1 1 9 9 9 15 15 15 2 2 2 8 8 8 16 16 16 3 3 3 8 8 8 17 17 17 4 4 9 9 18 18 6 6 6 11 11 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 15 8 11 16 8 12 17 9 13 18 10 19 20 13 25 26 2 11 16 2 11 16 2 11 16 3 12 17 3 12 17 3 12 17 4 13 18 4 13 18 4 13 18 5 19 20 5 19 20 5 19 20 6 14 6 14 6 14 7 25 26 7 25 26 -54.0724 179.634 62.3684 167.3945 -67.7985 50.5436 166.4952 -68.9997 48.9849 -172.2382 65.5173 -49.9932 -71.4402 50.1236 167.4653 -65.5094 55.2916 174.5768 57.1889 -64.6123 173.1677 -179.0818 59.1169 -63.1031 -56.8016 -178.6029 59.1772 -56.929 -175.8795 57.0752 -179.8368 61.2126 -65.8327 57.924 -61.0265 171.9282 -62.521 56.3699 177.0891 60.1344 179.0253 -60.2555 -178.7278 -59.8369 60.8823 59.1735 -60.1522 178.0707 177.8709 58.5452 -63.2319 -55.1967 -174.5224 63.7005 5.6 -175.2347 -115.8294 63.3359 121.4013 -59.4334 -2.0958 -122.5523 116.5399 178.7347 58.2781 -62.6296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5823 LenP2D= 19606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.84D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00289 0.00325 0.00409 0.00568 0.00658 0.00874 0.00898 0.01253 0.01439 0.01559 0.01850 0.02316 0.04006 0.04277 0.04422 0.04586 0.04969 0.05073 0.05304 0.05567 0.05793 0.06163 0.06590 0.07306 0.07531 0.07632 0.08069 0.08351 0.11530 0.11773 0.13304 0.13635 0.14667 0.15597 0.15968 0.16344 0.16728 0.17746 0.17878 0.18615 0.18949 0.19944 0.20602 0.20702 0.22193 0.22517 0.23087 0.24599 0.25677 0.25868 0.29082 0.30057 0.30601 0.31829 0.33412 0.33714 0.33845 0.34004 0.34272 0.34375 0.34414 0.34536 0.34682 0.37346 0.40516 0.40590 0.42399 0.42559 0.43586 0.44900 0.50635 0.51704 0.52801 0.52999 0.53124 0.54011 0.85568 RFO step: Lambda=-1.98186020D-07. 1 2 0.00122192 0.00000080 0.00000063 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.78594 1.88294 2.77166 1.87662 2.77841 1.87729 2.77008 1.88963 2.76342 1.87728 2.39278 2.73343 1.88268 2.95110 2.90664 2.10049 2.92189 2.08848 2.90022 2.10251 2.88912 2.09949 2.09924 2.08060 2.86867 2.09199 2.10478 1.87285 1.88652 1.86453 1.87707 1.86023 1.88591 1.95920 1.82894 1.90790 1.96943 1.88280 1.91487 1.93579 1.94102 1.82134 1.92628 1.93415 1.90274 1.90842 1.83235 1.91031 1.99859 1.89783 1.91446 1.88216 1.91183 1.91046 1.97563 1.89309 1.89002 1.91824 1.93951 1.85617 1.90169 1.94737 1.90092 2.07706 2.10221 2.10390 1.96052 1.89113 1.93979 1.92848 1.86258 1.87998 -1.20606 2.93373 0.88242 -1.06547 1.08526 3.13422 0.82071 2.97284 -1.25652 2.39502 0.23795 -1.83190 -0.86549 1.24090 -2.97594 0.32876 2.46410 -1.75671 2.62130 0.46210 -1.64743 -1.59993 2.52405 0.41452 0.51824 -1.64096 2.53269 -0.92709 -2.97731 1.15786 -3.06385 1.16912 -0.97890 1.11945 -0.93077 -3.07879 -1.30472 0.81311 2.91103 0.85145 2.96928 -1.21598 2.97963 -1.18573 0.91220 1.03204 -1.09701 3.08667 3.12519 0.99614 -1.10336 -1.01896 3.13517 1.03566 -0.14721 2.98856 -2.24825 0.88752 1.93526 -1.21215 -0.20780 -2.32185 1.92217 2.93970 0.82565 -1.21352 0.00002 -0.00002 0.00005 -0.00006 0.00004 0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00005 -0.00017 0.00001 -0.00001 -0.00004 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00007 0.00007 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00007 0.00000 0.00003 0.00000 0.00005 -0.00003 -0.00007 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00001 0.00002 -0.00005 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00004 -0.00004 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00007 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00001 0.00004 0.00001 0.00004 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00006 0.00001 -0.00002 -0.00001 0.00008 -0.00001 0.00006 -0.00003 -0.00002 0.00001 0.00006 0.00003 -0.00007 -0.00002 -0.00001 -0.00006 0.00005 0.00007 0.00007 -0.00010 -0.00003 0.00000 0.00000 0.00002 -0.00006 -0.00003 0.00006 0.00003 -0.00004 0.00003 0.00014 -0.00003 -0.00013 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00005 0.00002 -0.00007 0.00009 0.00003 0.00046 0.00050 0.00047 -0.00027 -0.00019 -0.00016 0.00056 0.00050 0.00058 0.00016 0.00000 0.00016 0.00005 0.00005 0.00003 0.00001 -0.00012 -0.00011 -0.00013 -0.00020 -0.00014 -0.00010 -0.00017 -0.00011 -0.00016 -0.00023 -0.00018 -0.00043 -0.00040 -0.00041 -0.00044 -0.00041 -0.00043 -0.00037 -0.00034 -0.00035 0.00028 0.00034 0.00024 0.00028 0.00034 0.00025 0.00018 0.00024 0.00014 -0.00031 -0.00030 -0.00028 -0.00034 -0.00032 -0.00031 -0.00037 -0.00035 -0.00034 -0.00015 0.00003 -0.00025 -0.00007 -0.00021 -0.00002 -0.00001 0.00011 0.00006 -0.00020 -0.00008 -0.00012 0.00020 -0.00001 0.00013 -0.00003 0.00017 0.00002 -0.00007 -0.00009 0.00009 -0.00005 0.00000 -0.00008 -0.00004 -0.00050 -0.00007 -0.00009 0.00000 0.00001 0.00001 -0.00010 -0.00001 -0.00011 -0.00003 -0.00007 -0.00004 0.00002 -0.00011 -0.00029 0.00004 0.00024 -0.00007 0.00007 0.00007 -0.00024 0.00012 -0.00003 -0.00013 0.00031 -0.00004 -0.00006 -0.00006 0.00017 -0.00032 0.00006 0.00024 -0.00002 0.00018 -0.00020 -0.00027 0.00020 0.00009 0.00000 -0.00011 -0.00022 -0.00023 0.00015 0.00041 0.00004 0.00009 -0.00014 -0.00023 0.00019 0.00007 0.00001 -0.00002 0.00001 -0.00012 -0.00002 0.00002 -0.00006 0.00005 0.00015 0.00111 0.00133 0.00132 -0.00079 -0.00129 -0.00094 -0.00146 -0.00169 -0.00158 -0.00165 -0.00129 -0.00159 -0.00104 -0.00125 -0.00120 -0.00046 -0.00063 -0.00046 -0.00057 -0.00022 -0.00035 -0.00067 -0.00032 -0.00045 -0.00058 -0.00023 -0.00037 0.00051 0.00046 0.00038 0.00079 0.00075 0.00066 0.00052 0.00047 0.00039 0.00087 0.00059 0.00106 0.00052 0.00024 0.00071 0.00056 0.00028 0.00075 0.00128 0.00130 0.00124 0.00123 0.00124 0.00119 0.00137 0.00138 0.00133 0.00133 0.00105 0.00157 0.00129 0.00124 0.00096 0.00052 0.00067 0.00050 0.00080 0.00095 0.00079 0.00013 0.00000 0.00014 -0.00004 0.00016 -0.00001 -0.00008 -0.00009 0.00010 -0.00005 -0.00001 -0.00008 -0.00004 -0.00048 -0.00004 -0.00009 0.00004 0.00001 0.00005 -0.00011 -0.00001 -0.00008 -0.00003 -0.00006 0.00001 0.00002 -0.00013 -0.00030 0.00013 0.00023 -0.00001 0.00004 0.00005 -0.00023 0.00018 0.00000 -0.00020 0.00029 -0.00005 -0.00012 -0.00002 0.00024 -0.00025 -0.00004 0.00021 -0.00002 0.00018 -0.00017 -0.00033 0.00017 0.00015 0.00002 -0.00014 -0.00019 -0.00010 0.00012 0.00028 0.00007 0.00007 -0.00014 -0.00024 0.00018 0.00007 -0.00002 -0.00002 0.00004 -0.00013 -0.00007 0.00004 -0.00013 0.00013 0.00017 0.00157 0.00183 0.00179 -0.00106 -0.00148 -0.00110 -0.00090 -0.00119 -0.00100 -0.00148 -0.00129 -0.00144 -0.00099 -0.00120 -0.00116 -0.00046 -0.00075 -0.00056 -0.00070 -0.00041 -0.00049 -0.00076 -0.00048 -0.00056 -0.00075 -0.00047 -0.00054 0.00008 0.00006 -0.00004 0.00035 0.00034 0.00024 0.00015 0.00013 0.00003 0.00115 0.00093 0.00130 0.00081 0.00058 0.00096 0.00074 0.00052 0.00089 0.00098 0.00100 0.00096 0.00089 0.00092 0.00088 0.00100 0.00103 0.00099 0.00118 0.00109 0.00132 0.00122 0.00104 0.00094 0.00051 0.00078 0.00056 0.00060 0.00087 0.00066 2.78607 1.88295 2.77180 1.87658 2.77858 1.87728 2.77001 1.88954 2.76352 1.87724 2.39278 2.73335 1.88264 2.95063 2.90661 2.10041 2.92193 2.08849 2.90028 2.10240 2.88912 2.09941 2.09921 2.08054 2.86869 2.09201 2.10465 1.87255 1.88665 1.86476 1.87707 1.86027 1.88596 1.95898 1.82911 1.90790 1.96924 1.88309 1.91483 1.93567 1.94100 1.82158 1.92603 1.93411 1.90295 1.90841 1.83254 1.91014 1.99826 1.89800 1.91461 1.88219 1.91168 1.91027 1.97553 1.89320 1.89030 1.91831 1.93958 1.85603 1.90145 1.94755 1.90099 2.07704 2.10218 2.10394 1.96039 1.89106 1.93983 1.92835 1.86271 1.88015 -1.20449 2.93556 0.88421 -1.06653 1.08378 3.13312 0.81981 2.97165 -1.25752 2.39354 0.23666 -1.83333 -0.86649 1.23969 -2.97711 0.32830 2.46335 -1.75727 2.62060 0.46169 -1.64793 -1.60070 2.52357 0.41396 0.51749 -1.64142 2.53215 -0.92701 -2.97725 1.15782 -3.06349 1.16946 -0.97866 1.11960 -0.93064 -3.07876 -1.30357 0.81403 2.91233 0.85225 2.96986 -1.21503 2.98037 -1.18521 0.91309 1.03302 -1.09601 3.08762 3.12609 0.99706 -1.10249 -1.01796 3.13620 1.03665 -0.14603 2.98965 -2.24693 0.88875 1.93630 -1.21121 -0.20729 -2.32107 1.92274 2.94030 0.82652 -1.21286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000027 0.004554 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.092043e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 8 21 9 22 10 23 11 24 12 27 13 14 28 9 10 15 11 16 12 17 13 18 19 20 14 25 26 1.4743 0.9964 1.4667 0.9931 1.4703 0.9934 1.4659 1.0 1.4623 0.9934 1.2662 1.4465 0.9963 1.5617 1.5381 1.1115 1.5462 1.1052 1.5347 1.1126 1.5289 1.111 1.1109 1.101 1.518 1.107 1.1138 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 9 10 11 12 14 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 4 4 4 9 9 13 5 5 5 10 10 19 6 6 11 7 7 7 13 13 25 1 2 3 4 5 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 21 22 23 24 27 28 9 10 15 10 15 15 8 11 16 11 16 16 8 12 17 12 17 17 9 13 18 13 18 18 10 19 20 19 20 20 11 14 14 13 25 26 25 26 26 107.3067 108.0898 106.8298 107.5484 106.5834 108.0545 112.2542 104.7904 109.3145 112.8403 107.8767 109.7142 110.9127 111.2122 104.3549 110.3675 110.8186 109.0187 109.3446 104.986 109.4528 114.5106 108.7375 109.6906 107.8399 109.5396 109.4612 113.1951 108.4659 108.2904 109.9069 111.1257 106.3508 108.9588 111.5763 108.9144 119.0067 120.4476 120.5449 112.3293 108.3538 111.1417 110.4937 106.7179 107.7147 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 21 21 21 22 22 22 23 23 23 24 24 24 27 27 27 28 28 28 1 1 1 10 10 10 15 15 15 1 1 1 9 9 9 15 15 15 2 2 2 8 8 8 16 16 16 3 3 3 8 8 8 17 17 17 4 4 9 9 18 18 6 6 6 11 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 9 10 15 8 11 16 8 12 17 9 13 18 10 19 20 13 25 26 2 11 16 2 11 16 2 11 16 3 12 17 3 12 17 3 12 17 4 13 18 4 13 18 4 13 18 5 19 20 5 19 20 5 19 20 6 14 6 14 6 14 7 25 26 7 25 -69.1023 168.0903 50.5589 -61.0472 62.1807 179.5776 47.0232 170.3313 -71.9932 137.2246 13.6336 -104.9601 -49.5892 71.0981 -170.5089 18.8366 141.1828 -100.652 150.1894 26.4764 -94.391 -91.6694 144.6176 23.7502 29.6929 -94.0201 145.1125 -53.1184 -170.5873 66.3403 -175.5456 66.9855 -56.0869 64.1397 -53.3293 -176.4016 -74.7552 46.5875 166.7899 48.7843 170.127 -69.6706 170.7203 -67.9371 52.2653 59.1316 -62.8541 176.853 179.0605 57.0748 -63.2181 -58.3823 179.6321 59.3391 -8.4347 171.2319 -128.8152 50.8514 110.8825 -69.4509 -11.9059 -133.0319 110.1324 168.4323 47.3063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 196.07069999999993 AuxInfo=1/0/N:12,14,10,13,8,11,9,5,7,3,6,1,4,2/CRV:4.3,11.1/rA:28OOOOOO1OCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s11;s7s13;s8;s9;s10;s11;s12;s12;s1;s2;s3;s4;s14;s14;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.802123 0.000000 2.766044 4.818661 0.000000 2.708343 2.858296 4.653357 0.000000 4.845564 5.833251 2.772256 5.630019 0.000000 4.953505 3.419513 6.808528 2.602616 7.087657 0.000000 6.634055 4.582568 7.849807 4.764772 7.266134 2.662537 0.000000 1.427914 2.432860 2.387661 2.998136 3.823148 4.798760 5.927760 0.000000 2.415151 1.425048 3.801591 2.439273 4.485804 3.469138 4.434241 1.543588 0.000000 2.435633 3.827114 1.436274 3.647797 2.413738 5.539029 6.428563 1.540728 2.594953 0.000000 3.005266 2.406090 4.417630 1.422089 4.815437 2.416170 3.812443 2.579526 1.539149 3.124973 0.000000 3.828226 4.473832 2.385009 4.713014 1.426468 6.086235 6.331685 2.600238 3.180244 1.528786 3.793253 0.000000 4.387304 2.881388 5.895193 2.365708 5.945984 1.232084 2.406790 3.935343 2.546088 4.546472 1.529389 4.931250 0.000000 5.399086 3.595981 6.446851 3.772936 5.910441 2.399259 1.413322 4.594386 3.156736 5.022011 2.597964 4.939632 1.516716 0.000000 2.015121 2.654053 2.603798 3.977973 4.133778 5.571050 6.494253 1.097460 2.164241 2.162708 3.510165 2.855749 4.707309 5.198221 0.000000 3.344136 2.030172 4.118929 3.378141 4.207383 3.883763 4.135160 2.150822 1.095007 2.844306 2.171968 2.859877 2.792159 2.829749 2.461607 0.000000 2.683986 4.192393 2.023886 3.202329 2.648200 5.213940 6.283290 2.181750 2.904262 1.095578 2.857920 2.174055 4.298345 4.913769 3.073462 3.299237 0.000000 3.426522 3.364953 4.148772 2.046811 4.089233 3.102275 4.102750 2.852147 2.188659 2.812623 1.094602 3.310393 2.134296 2.827041 3.847974 2.532517 2.299187 0.000000 4.155555 4.630884 2.657795 5.426047 2.047642 6.719430 6.831157 2.873130 3.543121 2.183084 4.490423 1.094966 5.563418 5.473138 2.694097 3.086936 3.089448 4.195520 0.000000 4.212753 4.235202 3.350486 4.507504 2.043753 5.441365 5.369599 2.902977 2.912101 2.178183 3.351742 1.093190 4.232125 4.010527 3.277473 2.349149 2.552946 2.826238 1.779851 0.000000 0.972514 2.360971 3.643884 2.833311 5.673415 4.796224 6.570523 1.954600 2.512400 3.272191 3.218509 4.538326 4.383270 5.445897 2.257944 3.482044 3.575962 3.894547 4.749851 4.814005 0.000000 3.735594 0.971825 5.640443 3.246832 6.328787 3.003459 3.839423 3.264690 1.958620 4.530521 2.621102 4.973885 2.543909 3.046307 3.483731 2.210014 4.835330 3.596828 5.138168 4.538416 3.302592 0.000000 3.573780 5.648254 0.972172 5.155627 2.454671 7.321213 8.298486 3.226152 4.521030 1.962247 4.925059 2.601512 6.390651 6.894369 3.538001 4.778391 2.183672 4.460440 3.017114 3.582143 4.500944 6.428526 0.000000 3.538987 3.761777 5.222784 0.972627 5.971618 2.582764 4.808760 3.832980 3.270369 4.222482 1.950118 5.225238 2.550491 3.951200 4.863503 4.095493 3.561340 2.220301 6.051958 4.956376 3.741807 4.024403 5.584458 0.000000 5.667729 4.303876 6.281099 4.087460 5.337545 3.116695 2.051764 4.766017 3.529010 4.848075 2.847586 4.578806 2.149070 1.093351 5.437086 3.108104 4.635050 2.638345 5.225861 3.575773 5.892156 3.917805 6.587518 4.135404 0.000000 5.260503 3.180544 6.240397 4.154698 5.748206 3.084043 2.031833 4.299016 2.862808 4.855291 2.879789 4.636945 2.148337 1.091704 4.691974 2.263923 4.988491 3.229308 4.966549 3.728151 5.244257 2.576869 6.775169 4.552238 1.788473 0.000000 4.963246 6.269044 2.482295 6.143303 0.972058 7.811202 8.133004 4.068021 4.996417 2.655872 5.461770 1.953087 6.697572 6.755036 4.228065 4.801972 3.023335 4.814236 2.220513 2.834769 5.814658 6.860451 2.023232 6.535963 6.246616 6.538277 0.000000 6.973901 5.174375 8.178361 4.824516 7.546824 2.636731 0.972515 6.369320 4.930569 6.758638 4.027735 6.731583 2.603857 1.941429 7.052314 4.751967 6.458168 4.192039 7.349097 5.776702 6.965927 4.508425 8.552462 4.670830 2.258532 2.831034 8.438578 0.000000 1.0054426 0.3746286 0.3143648 -18.76443 -18.74037 -10.00701 -9.98340 -9.97819 -9.97731 -9.96461 -9.96385 -9.96079 -1.01024 -0.98408 -0.98043 -0.96829 -0.95135 -0.95046 -0.92898 -0.74389 -0.71480 -0.67773 -0.63850 -0.60239 -0.54380 -0.52925 -0.51135 -0.50056 -0.49136 -0.48306 -0.47967 -0.46519 -0.45405 -0.43449 -0.42414 -0.41435 -0.40476 -0.38525 -0.37552 -0.37386 -0.35207 -0.32254 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41.53525 41.54205 41.56150 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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|V|V -18.78969 -18.78532 -18.78244 -18.78050 -18.76982 -18.76443 -18.74037 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142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13227 0.85950 0.94286 0.91047 1.27961 0.97394 1.21439 0.43752 0.22146 0.42051 1.13226 0.85952 0.93993 0.90951 1.06315 1.16294 1.24578 0.26779 0.39433 0.43673 1.13231 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0.51911 0.25510 0.51840 0.25870 0.52239 0.27335 0.48998 0.14139 0.49478 0.13996 0.49965 0.16709 0.49754 0.15188 0.51704 0.25759 0.51826 0.22963 0.49794 0.16598 0.49463 0.15035 0.8418 -4.7035 0.5381 4.8085 -90.6488 -95.6077 -75.8021 -1.1038 -5.1829 -3.1914 -3.2959 -8.2549 11.5508 -1.1038 -5.1829 -3.1914 85.8296 32.1554 16.8033 -24.1955 -33.1921 35.3662 -9.3834 5.9174 -6.1043 20.0210 -2793.1105 -1009.1751 -329.1974 -132.0995 -35.7836 63.0711 -14.2758 -11.2867 23.9761 -716.9946 -499.6742 -225.0408 -73.5772 -63.8716 -1.5803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.07069999999993 AuxInfo=1/0/N:12,14,10,13,8,11,9,5,7,3,6,1,4,2/CRV:4.3,11.1/rA:28OOOOOO1OCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s11;s7s13;s8;s9;s10;s11;s12;s12;s1;s2;s3;s4;s14;s14;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.737785 0.000000 2.711088 4.609349 0.000000 2.738681 3.032126 5.088381 0.000000 4.829559 4.703842 2.779497 6.577920 0.000000 5.041774 3.640751 7.235151 2.653593 8.036042 0.000000 6.507296 4.550388 8.292684 4.899889 8.365384 2.731951 0.000000 1.474258 2.495019 2.454743 2.800689 3.850997 4.793983 6.057567 0.000000 2.521117 1.466698 3.860156 2.434793 4.504754 3.576558 4.535046 1.561656 0.000000 2.386848 3.345746 1.470273 4.319815 2.454012 6.114400 6.930402 1.538129 2.582512 0.000000 2.736368 2.486567 4.914447 1.465865 5.979076 2.412077 3.881690 2.551523 1.546196 3.838482 0.000000 3.797068 3.314186 2.384131 5.210120 1.462340 6.688573 7.268020 2.584550 3.191215 1.534732 4.692359 0.000000 4.262645 2.894928 6.313072 2.446481 6.977535 1.266207 2.462762 3.926593 2.567147 5.101813 1.528857 5.699958 0.000000 5.152958 3.350410 6.851088 3.869767 7.001588 2.419879 1.446469 4.655437 3.138023 5.489620 2.645906 5.892277 1.518036 0.000000 2.119658 2.522990 2.741097 2.853130 4.141617 4.991160 6.556952 1.111534 2.177148 2.180550 3.064916 2.793030 4.339818 5.230017 0.000000 3.075500 2.043619 4.045253 3.385940 4.219766 4.066199 4.335318 2.210655 1.105177 2.627925 2.173906 3.127052 2.873337 2.900006 3.041224 0.000000 2.664209 3.780215 2.118759 4.671417 2.697010 6.211959 6.680833 2.168683 2.783507 1.112599 3.902408 2.178063 5.079251 5.245733 3.092057 2.426096 0.000000 2.560275 3.418269 4.910645 2.113828 6.171371 3.062600 4.187196 2.853657 2.171004 3.941873 1.111003 5.036760 2.153570 2.978439 3.609644 2.440116 3.757244 0.000000 4.064732 3.382944 2.634146 5.239392 2.131533 6.854640 7.726650 2.807833 3.555228 2.167309 5.000994 1.110869 6.016356 6.390300 2.557518 3.787754 3.091511 5.501185 0.000000 4.231914 2.786394 3.369101 5.178644 2.063288 6.226303 6.501325 2.891415 2.916755 2.193259 4.458059 1.101004 5.208895 5.190320 3.182322 2.655144 2.531525 4.895506 1.799770 0.000000 0.996410 3.839721 3.556863 2.048393 5.684321 4.555701 6.375683 2.010041 2.755465 3.250419 2.512576 4.535808 3.995639 5.123112 2.304310 3.525790 3.605703 2.448356 4.649599 4.894939 0.000000 3.803442 0.993064 4.812898 2.704618 5.227716 3.577636 5.008546 2.669522 2.010449 3.754327 2.673707 3.780145 3.134879 3.922389 2.314230 2.873567 4.373587 3.709275 3.577848 3.452081 3.698440 0.000000 2.188041 4.925574 0.993419 4.796013 3.724056 7.093314 8.312298 2.504000 3.969702 1.998588 4.740619 3.244128 6.222539 6.885247 2.870026 4.240697 2.432733 4.586938 3.486216 4.132194 3.001575 5.059689 0.000000 3.717122 3.530984 6.081365 0.999950 7.479274 2.059340 4.634485 3.766168 3.187120 5.280932 2.008125 6.084512 2.346794 3.863963 3.742832 4.075341 5.607496 2.662876 6.075568 5.956783 2.966820 3.118841 5.789302 0.000000 5.011934 3.891188 6.674394 4.235035 6.859837 3.209410 2.079961 4.690330 3.307894 5.344650 2.855463 5.893608 2.169485 1.107033 5.458454 2.804327 4.889502 2.778766 6.549020 5.250873 5.111812 4.569318 6.655998 4.379514 0.000000 5.231428 2.749534 6.534819 4.171184 6.314571 3.046613 2.120139 4.437728 2.888704 5.103195 2.954588 5.233045 2.125497 1.113803 4.944836 2.541923 4.930067 3.481217 5.714419 4.406252 5.323379 3.467688 6.727444 4.294195 1.793444 0.000000 4.731245 5.276600 2.286166 6.776132 0.993416 8.493607 9.019368 3.980561 4.922429 2.520578 6.311506 1.988605 7.457738 7.615647 4.230327 4.745737 2.830550 6.417579 2.438726 2.869359 5.611513 5.696368 3.220542 7.724480 7.429730 7.020425 0.000000 6.657226 4.639603 8.585778 4.683471 8.824306 2.190589 0.996271 6.234762 4.749829 7.272218 3.932236 7.625073 2.406127 1.994510 6.596525 4.774637 7.150488 4.374060 7.959974 6.904231 6.384405 4.906786 8.569552 4.233587 2.824572 2.644358 9.449409 0.000000 1.1993648 0.3174626 0.2754572 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= 165 165 165 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5761 LenP2D= 19271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.57D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -800.299920535197 -800.408924106305 -0.109003571108 -800.591329950918 -0.182405844614 -800.044699270077 0.546630680841 -800.601717764046 -0.557018493969 -800.657161754728 -0.055443990682 -800.657905941319 -0.000744186591 -800.658053850148 -0.000147908829 -800.658058963660 -0.000005113512 -800.658147146771 -0.000088183112 -800.658147400842 -0.000000254070 -800.658147349597 0.000000051244 -800.658147499759 -0.000000150162 -800.658147513486 -0.000000013727 -800.658147513680 -0.000000000194 -800.658147513695 -0.000000000015 -800.658147513680 0.000000000015 -800.658147514 17 7.982705559594e+02 -3.912431348155e+03 1.298022394584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31185088e-01 -1.85050924e+00 2.11715529e-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 25 26 27 28 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019351493 0.007231236 0.021440486 0.012331641 0.027134074 -0.013651113 0.018049585 0.017593318 -0.016856546 0.016726746 0.022282983 -0.002290885 -0.001841278 -0.021112700 0.020063308 -0.023281389 0.015018479 0.013701089 -0.018691757 -0.010608289 -0.019813701 -0.004485674 0.002657870 -0.005002107 0.006025119 -0.018520245 0.008796211 -0.010608980 0.010363719 -0.002020820 -0.006545322 -0.002618025 0.009388657 -0.017253546 0.006456564 -0.010043629 0.020353118 -0.015595935 -0.015279096 0.000533613 0.002515252 0.004635804 0.001951248 -0.011499986 -0.013647755 0.002251117 -0.015677927 0.002051915 -0.012810691 -0.004702988 0.006413939 0.007604541 -0.016700542 -0.000162158 -0.001780489 0.006810874 -0.011533158 -0.004755541 -0.006300164 0.001486661 -0.011761053 0.011008660 -0.005452793 -0.016093319 0.001556662 -0.006475853 0.010199989 -0.002311181 0.014603244 -0.008817596 0.003537154 0.013995337 0.015095416 -0.007647553 0.003287731 0.003459718 -0.003271957 -0.007638812 0.017552297 0.000187441 -0.001793406 -0.012759009 0.002213207 0.011797450 0.027134074 0.012021837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -800.730029605703 -800.730057799787 -0.000028194084 -800.730056074042 0.000001725745 -800.730058712779 -0.000002638738 -800.730058734252 -0.000000021473 -800.730058739616 -0.000000005364 -800.730058740410 -0.000000000794 -800.730058740471 -0.000000000061 -800.730058740471 0.000000000000 -800.730058740 9 7.972416514305e+02 -3.870268874234e+03 1.277290023506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 V V -18.818791 -18.806874 -18.797680 -18.784966 -18.779742 -18.766514 -18.749035 -10.039018 -10.002611 -9.995623 -9.983846 -9.979844 -9.963247 -9.942992 -1.021427 -0.981837 -0.961779 -0.958200 -0.948728 -0.934727 -0.911746 -0.751708 -0.718382 -0.678681 -0.635626 -0.594436 -0.556480 -0.543702 -0.514846 -0.499874 -0.487517 -0.479649 -0.466596 -0.456363 -0.442398 -0.431801 -0.423999 -0.408821 -0.392243 -0.383564 -0.365397 -0.363830 -0.361266 -0.348985 -0.333702 -0.313514 -0.307111 -0.301117 -0.282005 -0.272754 -0.267400 -0.263392 -0.245529 -0.240822 -0.230916 -0.211763 -0.115340 -0.006493 0.008569 0.031698 0.051243 0.057677 0.062946 0.079574 0.089343 0.093761 0.098815 0.104032 0.114437 0.126025 0.131091 0.137877 0.146601 0.154237 0.158779 0.162240 0.170786 0.184198 0.196615 0.203973 0.208739 0.236729 0.249240 0.263696 0.268502 0.294341 0.299438 0.320985 0.328513 0.337929 0.345737 0.357704 0.369006 0.385568 0.393340 0.406926 0.415943 0.428732 0.439404 0.452196 0.467458 0.481866 0.494292 0.512459 0.540582 0.586216 0.604969 0.612828 0.627540 0.646349 0.656597 0.664433 0.684423 0.720789 0.747361 0.751105 0.775478 0.807234 0.811469 0.815043 0.829760 0.848820 0.867012 0.874193 0.882935 0.890008 0.904685 0.922963 0.930522 0.946571 0.956741 0.974858 0.991060 1.026579 1.035458 1.045403 1.063029 1.093049 1.100050 1.131022 1.142085 1.159629 1.177831 1.202405 1.230787 1.330431 1.367957 1.560810 1.622353 1.657086 1.684451 1.698098 1.709387 1.768712 22.334847 22.452596 22.535585 22.549734 22.580772 22.613414 22.615230 41.448775 41.470099 41.477087 41.485486 41.495634 41.514056 41.519633 29.117492 29.118423 29.118039 29.117889 29.118619 29.118479 29.118924 15.954738 15.956907 15.958738 15.957157 15.958442 15.958317 15.958703 2.482954 2.443303 2.613023 2.467598 2.650885 2.558259 2.649493 1.770636 1.718298 1.773439 1.779351 1.739607 1.592556 1.653334 1.567100 1.406537 1.370223 1.678847 1.683493 1.693904 1.457652 1.489318 1.661899 1.667528 1.863602 1.699627 1.747846 1.789248 1.571343 1.888948 2.182402 2.238861 2.370764 2.195277 2.327522 2.135420 2.241790 2.263263 2.278535 2.246040 2.240447 2.239788 2.076462 1.797265 1.992441 1.797535 1.849685 1.570169 1.575289 1.744079 1.612553 1.713362 1.776905 1.524049 1.534086 1.634043 1.564800 1.905013 1.721701 1.807359 1.670080 2.207777 2.060404 1.649401 2.105604 1.979646 1.682161 1.565452 1.643291 1.658448 1.987244 1.894716 2.052488 1.956039 1.853247 1.501563 1.779654 2.452832 2.010358 2.154628 2.483910 2.155524 2.099513 1.782176 1.934995 2.277466 2.522224 2.077351 1.941789 2.282592 2.170581 2.544993 2.458897 2.489076 2.522971 2.473597 2.417692 2.437165 2.384176 2.617816 2.601830 2.689423 2.732595 3.107216 2.768566 2.718260 2.803494 2.966431 2.983007 3.018473 2.809880 2.698736 3.023259 2.835509 2.957195 2.872044 2.795038 2.910033 2.760118 2.863623 2.805752 2.856025 2.922744 2.987424 2.801449 2.736299 2.755410 2.648984 2.799686 2.796093 3.012768 3.180744 3.307109 4.959682 4.883591 4.723829 4.958434 4.888596 4.943817 4.748442 57.420213 57.416571 57.406870 57.384937 57.390083 57.386652 57.377582 105.849941 105.848685 105.849379 105.850710 105.846687 105.847255 105.847177 7.972416514305D+02 PT4716S 2017-07-30T10:22:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.392538 -0.411924 -0.422296 -0.382619 -0.426114 -0.129232 -0.401783 -0.086456 -0.227973 -0.152420 -0.159050 -0.376344 0.020321 -0.403417 0.239687 0.213923 0.258998 0.225782 0.222899 0.204264 0.368628 0.365260 0.333252 0.350573 0.225367 0.252109 0.336084 0.355020 0.00000 -18.76651 -18.74904 -10.03902 -10.00261 -9.99562 -9.98385 -9.97984 -9.96325 -9.94299 -1.02143 -0.98184 -0.96178 -0.95820 -0.94873 -0.93473 -0.91175 -0.75171 -0.71838 -0.67868 -0.63563 -0.59444 -0.55648 -0.54370 -0.51485 -0.49987 -0.48752 -0.47965 -0.46660 -0.45636 -0.44240 -0.43180 -0.42400 -0.40882 -0.39224 -0.38356 -0.36540 -0.36383 -0.36127 -0.34898 -0.33370 -0.31351 -0.30711 -0.30112 -0.28200 -0.27275 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1.13236 0.85949 0.94688 0.90742 0.99470 1.13516 1.30671 0.23856 0.41756 0.50658 1.13256 0.85915 0.97559 0.87984 1.18411 1.19649 0.98017 0.33041 0.34545 0.36412 1.13235 0.85948 0.94842 0.90062 0.96005 1.15366 1.32690 0.24584 0.40165 0.50775 1.17446 0.81397 0.74167 0.56992 0.88915 0.87307 0.77949 0.08400 0.13617 0.07044 1.17447 0.81402 0.74399 0.55839 0.87201 0.95287 0.71718 0.02856 0.22797 0.03130 1.17444 0.81401 0.74546 0.54598 0.75112 0.86932 0.92921 0.05481 0.05415 0.16195 1.17439 0.81397 0.73801 0.61371 0.89621 0.72312 0.95230 0.06376 0.01976 0.25560 1.17439 0.81422 0.74509 0.59689 0.82128 0.87435 0.89948 0.12573 0.16023 0.10600 1.17468 0.81375 0.79851 0.34937 0.88556 0.91013 0.64169 0.08232 0.04757 0.13989 1.17431 0.81421 0.74248 0.62612 0.75855 0.89438 0.97451 0.04996 0.10887 0.22200 0.51095 0.26408 0.51702 0.23094 0.51261 0.27071 0.50386 0.21719 0.51253 0.29507 0.51600 0.24601 0.46777 0.13750 0.48232 0.16850 0.47358 0.15413 0.46213 0.14716 0.50717 0.25213 0.50202 0.23018 0.48003 0.15967 0.47340 0.15791 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 25 26 27 28 O O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.480022 -0.421961 -0.482866 -0.501598 -0.445428 -0.247900 -0.436702 -0.132358 -0.120747 -0.100465 -0.250837 -0.317666 0.156528 -0.365393 0.224970 0.252043 0.216678 0.278947 0.192395 0.237986 0.394729 0.349187 0.372287 0.390704 0.240693 0.267807 0.360298 0.368690 0.00000 -6.03154693e-01 1.26207881e+00 5.07214352e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5331 3.2079 1.2892 3.7819 -105.2567 -90.8550 -83.8492 2.0186 4.7996 -5.8085 -11.9364 2.4653 9.4711 2.0186 4.7996 -5.8085 2.3293 87.5327 10.6239 -12.6604 74.5710 9.9881 -12.4207 29.8274 16.0421 -16.5883 -3713.5493 -824.4255 -434.1172 12.2275 338.6935 111.9461 -137.8965 198.7907 -142.0240 -911.8176 -679.6722 -211.5769 -55.5507 123.0275 51.3091 0 -800.7300587 5.854E-9 3.381E-5 -8.8744173,1.832887,7.0415303,1.5008126,3.5683905,-4.3184907 C01 [X(C7H14O7)] -0.6031547 1.2620788 0.5072144 @ -0.000043420 0.000035900 0.000023621 0.000017950 0.000114638 -0.000060081 0.000003417 0.000023949 0.000054163 -0.000027245 0.000000348 0.000014233 0.000012243 -0.000008095 -0.000010487 0.000017887 -0.000021562 0.000009160 0.000003249 0.000048139 -0.000029218 -0.000090948 -0.000022432 -0.000053771 0.000051866 0.000006356 0.000067261 -0.000020672 -0.000065346 -0.000011115 0.000066711 0.000008761 0.000003467 -0.000070670 -0.000021102 -0.000042430 -0.000035403 0.000060580 -0.000009504 0.000031644 -0.000078754 -0.000040108 0.000006401 -0.000008267 0.000013313 0.000034074 -0.000006252 0.000012957 0.000025528 0.000028223 -0.000014834 0.000010253 -0.000006473 0.000013191 0.000005332 0.000024814 0.000017037 0.000013653 0.000013849 -0.000011865 -0.000019746 -0.000043169 0.000020727 -0.000014218 -0.000056836 0.000004702 0.000019371 0.000002174 -0.000000718 0.000022475 -0.000024041 0.000007042 -0.000014910 0.000013273 0.000006212 -0.000023602 0.000020385 0.000011828 0.000003435 -0.000000137 -0.000019537 0.000015347 -0.000038924 0.000024754 196.07069999999993 AuxInfo=1/0/N:12,14,10,13,8,11,9,5,7,3,6,1,4,2/CRV:4.3,11.1/rA:28OOOOOO1OCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s11;s7s13;s8;s9;s10;s11;s12;s12;s1;s2;s3;s4;s14;s14;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000102926 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H14O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.07069999999993 0 1 AuxInfo=1/0/N:12,14,10,13,8,11,9,5,7,3,6,1,4,2/CRV:4.3,11.1/rA:28OOOOOO1OCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s11;s7s13;s8;s9;s10;s11;s12;s12;s1;s2;s3;s4;s14;s14;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31602.inp" -scrdir="/scratch/" chk=000102926-Freq.chk nprocshared=4 mem=3GB #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 000102926 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000365 0.000068 0.037394 0.012656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.459711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.0071101555 168 392 168 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 28 28 28 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 0 0 0 0 196.07069999999993 AuxInfo=1/0/N:12,14,10,13,8,11,9,5,7,3,6,1,4,2/CRV:4.3,11.1/rA:28OOOOOO1OCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s11;s7s13;s8;s9;s10;s11;s12;s12;s1;s2;s3;s4;s14;s14;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.737785 0.000000 2.711088 4.609349 0.000000 2.738682 3.032126 5.088382 0.000000 4.829559 4.703842 2.779497 6.577920 0.000000 5.041774 3.640751 7.235151 2.653593 8.036042 0.000000 6.507296 4.550388 8.292685 4.899890 8.365385 2.731952 0.000000 1.474258 2.495019 2.454743 2.800689 3.850996 4.793983 6.057568 0.000000 2.521117 1.466699 3.860157 2.434793 4.504754 3.576558 4.535046 1.561657 0.000000 2.386849 3.345747 1.470274 4.319816 2.454011 6.114400 6.930402 1.538130 2.582513 0.000000 2.736369 2.486567 4.914448 1.465865 5.979077 2.412077 3.881690 2.551523 1.546196 3.838482 0.000000 3.797068 3.314186 2.384131 5.210120 1.462339 6.688573 7.268020 2.584550 3.191215 1.534732 4.692360 0.000000 4.262645 2.894927 6.313072 2.446481 6.977534 1.266207 2.462763 3.926593 2.567146 5.101813 1.528856 5.699958 0.000000 5.152958 3.350409 6.851088 3.869767 7.001588 2.419879 1.446470 4.655436 3.138022 5.489620 2.645905 5.892276 1.518036 0.000000 2.119658 2.522991 2.741097 2.853130 4.141617 4.991160 6.556953 1.111533 2.177148 2.180550 3.064916 2.793029 4.339818 5.230017 0.000000 3.075499 2.043619 4.045252 3.385940 4.219766 4.066199 4.335319 2.210655 1.105176 2.627925 2.173906 3.127052 2.873337 2.900006 3.041223 0.000000 2.664208 3.780216 2.118759 4.671417 2.697010 6.211959 6.680834 2.168683 2.783507 1.112599 3.902408 2.178063 5.079252 5.245733 3.092057 2.426096 0.000000 2.560276 3.418269 4.910646 2.113828 6.171371 3.062599 4.187196 2.853657 2.171004 3.941874 1.111002 5.036761 2.153570 2.978439 3.609644 2.440116 3.757244 0.000000 4.064731 3.382945 2.634146 5.239392 2.131533 6.854639 7.726650 2.807833 3.555228 2.167309 5.000994 1.110869 6.016356 6.390300 2.557518 3.787754 3.091511 5.501185 0.000000 4.231914 2.786395 3.369101 5.178645 2.063288 6.226303 6.501326 2.891415 2.916756 2.193259 4.458059 1.101004 5.208895 5.190319 3.182323 2.655144 2.531525 4.895506 1.799770 0.000000 0.996410 3.839721 3.556863 2.048393 5.684321 4.555700 6.375683 2.010040 2.755465 3.250419 2.512575 4.535808 3.995638 5.123111 2.304310 3.525789 3.605703 2.448355 4.649598 4.894939 0.000000 3.803441 0.993064 4.812898 2.704617 5.227716 3.577636 5.008546 2.669522 2.010448 3.754328 2.673707 3.780145 3.134878 3.922388 2.314230 2.873566 4.373587 3.709274 3.577849 3.452081 3.698439 0.000000 2.188041 4.925575 0.993419 4.796014 3.724056 7.093313 8.312299 2.504000 3.969702 1.998589 4.740619 3.244128 6.222538 6.885247 2.870026 4.240696 2.432733 4.586938 3.486215 4.132194 3.001575 5.059689 0.000000 3.717123 3.530984 6.081366 0.999950 7.479275 2.059340 4.634486 3.766168 3.187121 5.280933 2.008126 6.084513 2.346794 3.863963 3.742833 4.075342 5.607496 2.662876 6.075569 5.956784 2.966819 3.118841 5.789302 0.000000 5.011934 3.891188 6.674395 4.235036 6.859838 3.209410 2.079961 4.690330 3.307893 5.344651 2.855463 5.893609 2.169486 1.107033 5.458454 2.804327 4.889503 2.778766 6.549020 5.250874 5.111812 4.569317 6.655998 4.379514 0.000000 5.231428 2.749533 6.534819 4.171184 6.314571 3.046613 2.120140 4.437728 2.888704 5.103195 2.954588 5.233044 2.125498 1.113803 4.944836 2.541924 4.930067 3.481217 5.714419 4.406252 5.323379 3.467688 6.727444 4.294195 1.793444 0.000000 4.731245 5.276600 2.286166 6.776132 0.993415 8.493607 9.019368 3.980561 4.922428 2.520578 6.311506 1.988604 7.457737 7.615646 4.230326 4.745737 2.830550 6.417579 2.438726 2.869359 5.611513 5.696368 3.220542 7.724480 7.429730 7.020425 0.000000 6.657226 4.639603 8.585779 4.683472 8.824306 2.190590 0.996271 6.234762 4.749829 7.272219 3.932236 7.625073 2.406127 1.994510 6.596526 4.774638 7.150489 4.374061 7.959974 6.904231 6.384405 4.906786 8.569552 4.233587 2.824572 2.644358 9.449409 0.000000 C7H14O7 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 0 0 0 0 196.07069999999993 AuxInfo=1/0/N:12,14,10,13,8,11,9,5,7,3,6,1,4,2/CRV:4.3,11.1/rA:28OOOOOO1OCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s11;s7s13;s8;s9;s10;s11;s12;s12;s1;s2;s3;s4;s14;s14;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1993647 0.3174626 0.2754571 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= 6328 NPrTT= 32214 LenC2= 5761 LenP2D= 19271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.57D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -800.428995675479 -800.401712886691 0.027282788789 -800.371831888856 0.029880997834 -798.260195823703 2.111636065153 -798.260331801760 -0.000135978057 -796.119771958315 2.140559843446 -793.456828100733 2.662943857581 -789.202421898402 4.254406202331 -800.004290888409 -10.801868990006 -796.409679680161 3.594611208248 -800.422450891409 -4.012771211248 -800.629543342343 -0.207092450934 -800.706214677043 -0.076671334700 -800.727659594548 -0.021444917504 -800.730011425855 -0.002351831307 -800.730099943947 -0.000088518092 -800.730125212676 -0.000025268729 -800.730141120869 -0.000015908194 -800.730145109794 -0.000003988925 -800.730145496562 -0.000000386767 -800.730145525040 -0.000000028479 -800.730145526863 -0.000000001823 -800.730145526984 -0.000000000121 -800.730145527003 -0.000000000019 -800.730145527002 0.000000000001 -800.730145527 25 7.972412532768e+02 -3.870268095884e+03 1.277289586925e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191923. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.21D-15 1.15D-09 XBig12= 1.25D+02 3.58D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.21D-15 1.15D-09 XBig12= 4.28D+01 2.14D+00. 84 vectors produced by pass 2 Test12= 7.21D-15 1.15D-09 XBig12= 7.15D-02 2.68D-02. 84 vectors produced by pass 3 Test12= 7.21D-15 1.15D-09 XBig12= 2.71D-05 4.20D-04. 54 vectors produced by pass 4 Test12= 7.21D-15 1.15D-09 XBig12= 3.17D-09 7.83D-06. 4 vectors produced by pass 5 Test12= 7.21D-15 1.15D-09 XBig12= 3.59D-13 9.42D-08. 1 vectors produced by pass 6 Test12= 7.21D-15 1.15D-09 XBig12= 1.78D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.588 -1.081 97.728 5.684 4.064 80.251 182.934 2.809 165.872 20.093 13.276 142.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1267.400S 2017-07-30T10:27:58.000+02:00 -18.81880 -18.80686 -18.79770 -18.78499 -18.77974 -18.76652 -18.74904 -10.03903 -10.00261 -9.99564 -9.98385 -9.97986 -9.96325 -9.94299 -1.02143 -0.98184 -0.96178 -0.95821 -0.94873 -0.93474 -0.91175 -0.75171 -0.71839 -0.67868 -0.63562 -0.59444 -0.55648 -0.54370 -0.51485 -0.49988 -0.48752 -0.47965 -0.46660 -0.45637 -0.44240 -0.43180 -0.42400 -0.40882 -0.39225 -0.38357 -0.36540 -0.36383 -0.36127 -0.34898 -0.33371 -0.31352 -0.30711 -0.30112 -0.28201 -0.27276 -0.26740 -0.26340 -0.24554 -0.24082 -0.23092 -0.21177 -0.11534 -0.00651 0.00853 0.03169 0.05124 0.05767 0.06294 0.07957 0.08933 0.09375 0.09880 0.10403 0.11442 0.12602 0.13108 0.13787 0.14659 0.15423 0.15878 0.16224 0.17078 0.18419 0.19661 0.20396 0.20873 0.23672 0.24921 0.26371 0.26849 0.29431 0.29943 0.32097 0.32850 0.33791 0.34570 0.35768 0.36898 0.38552 0.39333 0.40691 0.41592 0.42871 0.43936 0.45218 0.46744 0.48186 0.49426 0.51241 0.54055 0.58620 0.60496 0.61279 0.62752 0.64633 0.65659 0.66442 0.68440 0.72078 0.74736 0.75111 0.77546 0.80723 0.81147 0.81503 0.82975 0.84881 0.86700 0.87418 0.88292 0.89000 0.90468 0.92296 0.93051 0.94656 0.95674 0.97485 0.99105 1.02658 1.03546 1.04539 1.06303 1.09303 1.10005 1.13101 1.14210 1.15962 1.17782 1.20237 1.23078 1.33041 1.36793 1.56079 1.62235 1.65707 1.68445 1.69809 1.70936 1.76868 22.33484 22.45259 22.53558 22.54973 22.58077 22.61342 22.61522 41.44878 41.47009 41.47708 41.48548 41.49563 41.51404 41.51962 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 25 26 27 28 O O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.479908 -0.421894 -0.482912 -0.501531 -0.445429 -0.247845 -0.436715 -0.133011 -0.120795 -0.100071 -0.250899 -0.317746 0.156395 -0.365344 0.225119 0.252151 0.216611 0.279014 0.192405 0.237994 0.394731 0.349202 0.372292 0.390691 0.240688 0.267813 0.360298 0.368696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O O C C C C C C C -0.085177 -0.072692 -0.110620 -0.110840 -0.085131 -0.247845 -0.068019 0.092108 0.131356 0.116541 0.028115 0.112652 0.156395 0.143157 0.00000 7.40534376e-01 1.28525403e+00 1.16736461e-01 1.25588129e+02 -1.08112299e+00 9.77284369e+01 5.68426923e+00 4.06403604e+00 8.02510113e+01 -0.0006 0.0003 0.0010 6.2251 10.2941 13.6017 37.7399 47.8739 65.2442 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 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|A|A|A|A|A|A|A|A|A|A|A|A 37.6558 47.8699 65.2159 86.2024 89.1578 105.0603 121.7533 151.7125 192.5770 196.2673 235.2647 261.2442 293.2037 309.1745 333.4919 354.0097 387.3016 402.1266 427.7586 444.1012 471.1958 489.9488 494.4901 526.3392 547.0535 576.8012 637.6307 692.6971 746.5282 800.4912 856.7358 894.4409 939.3070 945.4509 982.7302 1001.3077 1006.9206 1036.0323 1044.3934 1054.4319 1067.4114 1084.2683 1144.5643 1159.4370 1180.1916 1196.5452 1207.7445 1238.8110 1247.6622 1260.8426 1270.1122 1313.1894 1317.7883 1323.5141 1338.4771 1348.8395 1362.8106 1370.9464 1381.6267 1383.8858 1396.6388 1444.8122 1458.4216 1595.5089 2936.7826 2949.5167 2964.3112 2968.2563 2978.0513 3023.3049 3042.7097 3096.9365 3418.6990 3478.0229 3484.8855 3531.0165 3532.7544 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