Gaussian 09 GINC-KIMIK2132 CBGUSER 000081721 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.10789999999997 0 1 AuxInfo=1/0/N:9,10,13,6,7,12,8,11,14,5,4,1,2,3/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:32O1OO1NNCCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s1s4s8;s4;s12;s2s3s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s4;s5;s5;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-961.inp" -scrdir="/scratch/" chk=000081721.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081721 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R28 R29 R30 R31 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 14 32 14 11 12 26 8 27 28 7 8 15 16 9 10 17 11 18 19 20 21 22 23 24 13 14 25 29 30 31 1.2298 1.3546 0.9809 1.2264 1.387 1.4449 1.0161 1.4653 1.02 1.0186 1.5439 1.5372 1.0988 1.0986 1.5314 1.5294 1.0962 1.5246 1.0946 1.0959 1.0939 1.0953 1.0951 1.0953 1.095 1.5213 1.5196 1.0965 1.0952 1.0952 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 11 11 12 8 8 27 7 7 7 8 8 15 6 6 6 9 9 10 5 5 5 6 6 11 7 7 7 19 19 20 7 7 7 22 22 23 1 1 4 4 4 4 13 13 14 12 12 12 29 29 30 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 32 12 26 26 27 28 28 8 15 16 15 16 16 9 10 17 10 17 17 6 11 18 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 8 8 13 14 25 14 25 25 29 30 31 30 31 31 3 12 12 111.9645 123.0059 119.124 117.8391 109.4764 109.8863 105.5692 114.4987 108.6291 109.2566 109.8107 108.7157 105.5505 109.6745 112.5359 109.5913 109.6643 108.4016 106.8586 110.079 105.6394 109.9518 112.3459 110.6321 108.053 110.569 111.8248 111.5034 106.4494 107.6978 108.5784 110.5731 111.1919 110.9983 107.9925 107.832 108.1232 124.9539 122.47 112.5608 110.5893 111.734 107.7427 110.3687 109.5966 106.6812 111.1615 111.1124 111.0746 108.07 107.59 107.6715 122.2891 114.7106 122.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 32 32 12 12 26 26 11 11 11 26 26 26 27 27 27 28 28 28 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 5 5 6 6 18 18 4 4 4 14 14 14 25 25 25 4 4 13 13 25 25 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 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 13 13 13 14 14 14 14 14 14 3 12 1 8 1 8 13 14 25 13 14 25 6 11 18 6 11 18 9 10 17 9 10 17 9 10 17 5 11 18 5 11 18 5 11 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 4 1 4 1 4 29 30 31 29 30 31 29 30 31 2 3 2 3 2 3 0.2154 179.6704 -0.0012 -178.605 177.9289 -0.675 89.7218 -146.9102 -30.0385 -88.2333 35.1347 152.0064 178.9179 -59.569 56.7894 63.4078 -175.0792 -58.7208 -57.739 179.898 61.1494 179.1232 56.7602 -61.9884 64.45 -57.913 -176.6617 -64.696 177.8789 57.0289 57.8031 -59.622 179.5279 172.8211 55.396 -65.4541 -172.4749 69.0953 -52.6843 -48.4189 -166.8487 71.3716 67.9055 -50.5243 -172.3039 -58.5848 61.3746 -178.2163 179.0464 -60.9942 59.4149 61.7516 -178.2889 -57.8799 -93.494 85.1497 26.5415 -154.8148 148.8641 -32.4922 -178.3503 -57.9521 61.8839 57.4955 177.8937 -62.2703 -59.711 60.6872 -179.4768 -3.2666 176.1841 120.2263 -60.3231 -120.7783 58.6723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6530 LenP2D= 21469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.43D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00123 0.00240 0.00323 0.00365 0.00383 0.00438 0.00521 0.00760 0.01265 0.01889 0.02172 0.02313 0.03493 0.03601 0.03701 0.03915 0.04661 0.04713 0.04857 0.04984 0.05027 0.05324 0.05428 0.05504 0.05525 0.05552 0.05677 0.05699 0.05944 0.06232 0.06522 0.08580 0.12312 0.14424 0.15495 0.15697 0.15899 0.15933 0.15975 0.16010 0.16012 0.16026 0.16062 0.16070 0.16125 0.16597 0.17084 0.17567 0.17817 0.18719 0.18971 0.19208 0.21718 0.22546 0.23218 0.24975 0.25598 0.26932 0.28930 0.29110 0.29620 0.29724 0.30173 0.30964 0.33516 0.33789 0.33941 0.34075 0.34124 0.34145 0.34205 0.34219 0.34228 0.34262 0.34266 0.34357 0.34535 0.34641 0.34844 0.37697 0.39559 0.43994 0.44670 0.45164 0.48420 0.51098 0.53670 0.85047 0.90471 RFO step: Lambda=-1.60751210D-08. 1 2 0.00112540 0.00000097 0.00000057 0.00000002 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 R28 R29 R30 R31 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.40495 2.66042 1.87985 2.35545 2.61058 2.77831 1.93197 2.78693 1.94197 1.94628 2.92929 2.94086 2.09615 2.09770 2.92400 2.92301 2.09294 2.93225 2.09365 2.08973 2.08973 2.09447 2.09018 2.09376 2.09007 2.94092 2.87944 2.09243 2.08465 2.08197 2.08629 1.91330 2.11445 2.11147 2.05557 1.97027 1.92603 1.91775 1.98945 1.91091 1.90989 1.87827 1.90780 1.86317 1.95479 1.92023 1.86456 1.92821 1.89148 1.90264 1.92121 1.95649 1.88639 1.89360 1.90038 1.90507 1.93290 1.95636 1.93459 1.87002 1.87894 1.88795 1.94177 1.93814 1.93841 1.88148 1.88214 1.87927 2.13033 2.12594 2.02663 1.96426 1.95211 1.88585 1.90880 1.87142 1.87745 1.92399 1.88999 1.93437 1.90472 1.90431 1.90614 2.13156 1.96197 2.18901 -0.00869 -3.11350 -0.04110 3.07510 -3.11861 -0.00241 1.37823 -2.74790 -0.68470 -1.82547 0.33160 2.39479 2.90844 -1.26536 0.83490 -1.22125 0.88814 2.98840 -1.19231 2.93911 0.87620 2.98623 0.83447 -1.22844 0.94977 -1.20199 3.01828 -1.08629 3.05017 0.97866 1.03651 -1.11022 3.10146 3.05368 0.90695 -1.16456 -3.12962 1.06615 -1.04528 -0.98236 -3.06978 1.10198 1.10108 -0.98634 -3.09777 -1.01558 1.08015 -3.11233 3.10037 -1.08708 1.00362 1.02369 3.11942 -1.07306 -0.60736 2.55956 1.51792 -1.59835 -2.69673 0.47019 -3.11337 -1.03078 1.05969 0.98886 3.07144 -1.12127 -1.04197 1.04062 3.13108 -0.20145 2.97837 1.98655 -1.11682 -2.26964 0.91017 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00008 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00006 0.00005 0.00001 -0.00003 0.00014 0.00012 0.00010 0.00018 -0.00001 -0.00008 0.00000 -0.00006 -0.00005 -0.00001 -0.00009 0.00010 0.00005 -0.00008 0.00003 0.00002 0.00003 -0.00005 -0.00011 0.00005 0.00005 -0.00002 -0.00007 -0.00001 0.00004 0.00002 0.00005 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00003 -0.00007 -0.00006 0.00006 0.00002 0.00000 0.00006 0.00005 -0.00006 0.00005 -0.00006 0.00002 -0.00001 0.00005 -0.00007 0.00002 0.00011 0.00019 0.00019 0.00029 -0.00042 -0.00032 0.00014 0.00007 0.00015 0.00074 0.00066 0.00074 0.00067 0.00058 0.00063 0.00099 0.00089 0.00094 0.00039 0.00039 0.00034 0.00027 0.00027 0.00023 0.00038 0.00039 0.00034 0.00032 0.00034 0.00031 0.00043 0.00045 0.00042 0.00034 0.00035 0.00032 -0.00011 -0.00010 -0.00010 -0.00019 -0.00018 -0.00019 -0.00017 -0.00016 -0.00017 -0.00028 -0.00028 -0.00029 -0.00024 -0.00024 -0.00025 -0.00019 -0.00019 -0.00021 -0.00145 -0.00155 -0.00148 -0.00158 -0.00145 -0.00155 0.00002 -0.00005 -0.00007 0.00014 0.00006 0.00004 0.00005 -0.00002 -0.00004 -0.00156 -0.00146 -0.00168 -0.00159 -0.00163 -0.00154 0.00001 -0.00005 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00007 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 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-0.00031 -0.00021 -0.00034 -0.00025 -0.00032 -0.00023 0.00005 -0.00010 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00008 -0.00002 -0.00002 0.00002 -0.00007 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00007 0.00001 0.00001 -0.00001 0.00005 0.00005 0.00004 -0.00004 0.00003 0.00010 -0.00010 0.00018 -0.00001 -0.00004 0.00002 -0.00011 -0.00006 0.00002 -0.00010 0.00011 0.00004 -0.00009 0.00002 -0.00003 0.00005 0.00007 -0.00017 0.00003 0.00006 -0.00001 -0.00008 -0.00001 0.00002 0.00002 0.00006 0.00001 -0.00002 0.00005 0.00000 -0.00002 -0.00002 0.00002 -0.00005 0.00003 -0.00009 -0.00003 0.00004 -0.00003 0.00003 0.00010 0.00008 -0.00009 0.00001 -0.00005 0.00005 -0.00001 0.00005 -0.00005 -0.00001 0.00010 0.00028 0.00023 0.00028 -0.00072 -0.00068 0.00033 0.00020 0.00032 0.00126 0.00113 0.00125 0.00137 0.00116 0.00131 0.00134 0.00114 0.00128 0.00064 0.00065 0.00061 0.00050 0.00050 0.00046 0.00060 0.00060 0.00057 0.00038 0.00046 0.00047 0.00051 0.00058 0.00059 0.00039 0.00046 0.00047 0.00018 0.00021 0.00020 0.00010 0.00013 0.00012 0.00010 0.00012 0.00011 -0.00028 -0.00029 -0.00030 -0.00027 -0.00028 -0.00029 -0.00019 -0.00020 -0.00021 -0.00122 -0.00127 -0.00134 -0.00139 -0.00137 -0.00142 -0.00012 -0.00018 -0.00024 0.00001 -0.00006 -0.00011 -0.00011 -0.00017 -0.00023 -0.00186 -0.00168 -0.00202 -0.00184 -0.00195 -0.00177 2.40501 2.66032 1.87984 2.35546 2.61055 2.77831 1.93198 2.78685 1.94195 1.94625 2.92931 2.94079 2.09618 2.09769 2.92399 2.92298 2.09293 2.93224 2.09366 2.08973 2.08971 2.09446 2.09018 2.09377 2.09008 2.94096 2.87944 2.09237 2.08466 2.08198 2.08628 1.91335 2.11450 2.11151 2.05553 1.97030 1.92613 1.91765 1.98963 1.91091 1.90985 1.87829 1.90769 1.86311 1.95481 1.92013 1.86467 1.92825 1.89139 1.90266 1.92118 1.95654 1.88646 1.89343 1.90040 1.90513 1.93289 1.95628 1.93458 1.87005 1.87897 1.88800 1.94178 1.93812 1.93846 1.88148 1.88213 1.87925 2.13035 2.12589 2.02666 1.96417 1.95208 1.88589 1.90877 1.87145 1.87755 1.92407 1.88989 1.93438 1.90468 1.90435 1.90614 2.13161 1.96192 2.18900 -0.00859 -3.11322 -0.04087 3.07538 -3.11933 -0.00308 1.37855 -2.74770 -0.68438 -1.82421 0.33272 2.39605 2.90980 -1.26419 0.83621 -1.21991 0.88928 2.98968 -1.19167 2.93976 0.87681 2.98673 0.83497 -1.22798 0.95037 -1.20139 3.01885 -1.08590 3.05063 0.97913 1.03702 -1.10963 3.10205 3.05407 0.90741 -1.16409 -3.12943 1.06636 -1.04508 -0.98226 -3.06965 1.10210 1.10117 -0.98622 -3.09766 -1.01586 1.07986 -3.11263 3.10010 -1.08736 1.00333 1.02350 3.11922 -1.07327 -0.60858 2.55829 1.51657 -1.59974 -2.69810 0.46877 -3.11349 -1.03096 1.05945 0.98887 3.07139 -1.12139 -1.04208 1.04045 3.13085 -0.20331 2.97669 1.98453 -1.11866 -2.27159 0.90841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.004807 0.001126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.680492e-08 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 R28 R29 R30 R31 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 14 32 14 11 12 26 8 27 28 7 8 15 16 9 10 17 11 18 19 20 21 22 23 24 13 14 25 29 30 31 1.2726 1.4078 0.9948 1.2464 1.3815 1.4702 1.0224 1.4748 1.0276 1.0299 1.5501 1.5562 1.1092 1.1101 1.5473 1.5468 1.1075 1.5517 1.1079 1.1058 1.1058 1.1083 1.1061 1.108 1.106 1.5563 1.5237 1.1073 1.1032 1.1017 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 11 11 12 8 8 27 7 7 7 8 8 15 6 6 6 9 9 10 5 5 5 6 6 11 7 7 7 19 19 20 7 7 7 22 22 23 1 1 4 4 4 4 13 13 14 12 12 12 29 29 30 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 32 12 26 26 27 28 28 8 15 16 15 16 16 9 10 17 10 17 17 6 11 18 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 8 8 13 14 25 14 25 25 29 30 31 30 31 31 3 12 12 109.6241 121.1489 120.9782 117.7753 112.8879 110.3534 109.8788 113.987 109.4872 109.4285 107.6172 109.3088 106.7519 112.0012 110.0209 106.8315 110.4783 108.3738 109.0131 110.0773 112.0986 108.0823 108.4951 108.8835 109.1527 110.7472 112.0913 110.8441 107.1444 107.6554 108.1714 111.2553 111.047 111.0626 107.801 107.8389 107.6745 122.0587 121.8076 116.1172 112.5437 111.8476 108.0514 109.3663 107.2248 107.5702 110.2364 108.2884 110.8311 109.1327 109.1088 109.2141 122.1292 112.4128 125.4208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 32 32 12 12 26 26 11 11 11 26 26 26 27 27 27 28 28 28 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 5 5 6 6 18 18 4 4 4 14 14 14 25 25 25 4 4 13 13 25 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 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 13 13 13 14 14 14 14 14 3 12 1 8 1 8 13 14 25 13 14 25 6 11 18 6 11 18 9 10 17 9 10 17 9 10 17 5 11 18 5 11 18 5 11 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 4 1 4 1 4 29 30 31 29 30 31 29 30 31 2 3 2 3 2 -0.4981 -178.3906 -2.3549 176.1902 -178.6829 -0.1378 78.9665 -157.4429 -39.2306 -104.5915 18.9991 137.2114 166.6411 -72.4996 47.8363 -69.9726 50.8867 171.2226 -68.3144 168.3988 50.2027 171.0984 47.8116 -70.3845 54.4177 -68.8691 172.9348 -62.2396 174.762 56.0732 59.3878 -63.6107 177.7005 174.963 51.9645 -66.7243 -179.3138 61.0858 -59.89 -56.2852 -175.8856 63.1386 63.0871 -56.5133 -177.4891 -58.1885 61.8881 -178.3236 177.6381 -62.2853 57.503 58.6531 178.7298 -61.4819 -34.7991 146.6519 86.9704 -91.5787 -154.511 26.9399 -178.3828 -59.0595 60.7155 56.6574 175.9808 -64.2443 -59.7004 59.6229 179.3979 -11.5422 170.6479 113.8207 -63.9892 -130.0409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:9,10,13,6,7,12,8,11,14,5,4,1,2,3/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:32O1OO1NNCCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s1s4s8;s4;s12;s2s3s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s4;s5;s5;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724433 0.000000 5.148533 2.261351 0.000000 2.321816 2.624313 3.609226 0.000000 3.146621 5.324410 6.611400 3.055655 0.000000 2.850842 5.860550 7.147604 3.732854 2.461034 0.000000 4.376868 6.876206 8.419565 4.970684 3.065959 1.543936 0.000000 2.418635 4.617307 5.984839 2.422983 1.465256 1.537240 2.591372 0.000000 5.129134 6.493606 8.322261 5.114222 3.668598 2.514181 1.531428 3.025968 0.000000 5.260069 8.160445 9.602476 6.251114 4.454433 2.555962 1.529435 3.945107 2.502158 0.000000 1.229789 3.897349 4.788671 1.387050 2.382375 2.543519 3.939953 1.524568 4.415300 5.098677 0.000000 2.885907 2.421792 2.417227 1.444920 4.349351 4.990784 6.331105 3.804449 6.509913 7.528764 2.489007 0.000000 3.531516 3.486454 3.003561 2.438893 4.627304 5.801050 7.111052 4.542758 7.447058 8.348787 3.293617 1.521303 0.000000 4.247616 1.354589 1.226366 2.454197 5.449756 6.020574 7.244794 4.805962 7.132406 8.473235 3.705677 1.519595 2.496557 0.000000 2.673974 6.503482 7.524316 4.136599 2.695839 1.098795 2.162159 2.171493 3.460757 2.761000 2.789114 5.247500 5.871091 6.458753 0.000000 2.896091 5.722885 6.947987 3.856307 3.397579 1.098608 2.170133 2.157277 2.780356 2.779729 2.739055 4.980210 6.005182 5.883958 1.749723 0.000000 4.742512 7.281963 8.822376 5.257836 2.760598 2.172680 1.096247 2.850689 2.146382 2.124481 4.266722 6.641217 7.217033 7.628172 2.501937 3.074296 0.000000 3.221551 4.111103 5.813983 2.493092 2.107026 2.178747 2.833103 1.094555 2.667873 4.256398 2.134625 3.918562 4.824544 4.598484 3.082901 2.534567 3.186989 0.000000 6.187147 7.461597 9.360724 6.181276 4.530509 3.472616 2.173808 4.070463 1.095865 2.660047 5.495226 7.586143 8.497816 8.169447 4.302986 3.739905 2.539832 3.706975 0.000000 5.108372 5.878183 7.818826 4.649457 3.231598 2.851761 2.188028 2.776539 1.093894 3.459765 4.189952 6.070865 6.933947 6.607499 3.837508 3.273744 2.446942 2.168139 1.753975 0.000000 5.083330 6.176728 7.985212 5.051938 4.255129 2.715073 2.185076 3.268020 1.095270 2.857572 4.418072 6.354458 7.467623 6.846521 3.729382 2.533053 3.068388 2.790998 1.769263 1.777543 0.000000 5.177616 8.637964 9.890923 6.506381 4.593667 2.800082 2.171493 4.241831 3.462683 1.095056 5.234475 7.707193 8.401868 8.794906 2.554269 3.115116 2.473088 4.789839 3.687593 4.314668 3.846528 0.000000 5.344961 8.100873 9.503046 6.373265 5.069320 2.831403 2.179411 4.268169 2.766105 1.095251 5.251608 7.573352 8.544485 8.423250 3.134660 2.609303 3.052473 4.481719 2.974238 3.816965 2.685664 1.771911 0.000000 6.287042 8.932387 10.500319 7.119844 5.108611 3.508661 2.176784 4.759696 2.750310 1.094984 6.035385 8.450673 9.249255 9.344132 3.761231 3.792834 2.453904 4.946536 2.451810 3.694948 3.244530 1.769889 1.773321 0.000000 2.555106 3.115003 2.701650 2.062949 4.799708 4.984949 6.438600 4.071909 6.739700 7.471018 2.600925 1.096504 2.153054 2.113780 5.124635 4.805017 6.858559 4.324731 7.834270 6.468603 6.483115 7.572636 7.408228 8.463317 0.000000 3.206300 2.313477 3.840155 1.016116 3.017191 3.968089 4.962563 2.520821 4.853444 6.356788 2.080460 2.119331 2.963241 2.624198 4.553089 4.175756 5.186624 2.209972 5.863315 4.207122 4.845497 6.741921 6.528542 7.117471 2.938332 0.000000 3.473430 4.822299 6.098366 2.757883 1.019982 3.350956 3.980549 2.045471 4.341619 5.422680 2.561660 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3.529389 2.197573 4.186019 1.105837 2.767131 5.587109 7.372889 8.399796 7.802446 4.357934 3.786634 2.534931 3.806081 0.000000 5.345788 5.644024 7.673159 4.510702 3.498775 2.857090 2.214511 2.901358 1.105837 3.518985 4.245781 5.954047 6.830572 6.454016 3.896100 3.134876 2.512569 2.212405 1.779525 0.000000 5.755054 5.368112 7.376861 4.744627 4.565118 2.829735 2.200693 3.601791 1.108344 2.825024 4.671704 6.039806 7.228081 6.262305 3.794570 2.570920 3.098507 3.198003 1.787388 1.793254 0.000000 5.482437 7.583338 8.850086 5.999388 4.403573 2.782776 2.203727 4.176112 3.513583 1.106073 5.142574 7.126026 8.295626 7.853574 2.459281 3.228815 2.523011 4.763281 3.783662 4.383082 3.847145 0.000000 5.862061 6.686743 8.167887 5.684383 5.032664 2.810484 2.202527 4.315235 2.820741 1.107972 5.216899 6.796214 8.133081 7.196232 3.007173 2.672671 3.105824 4.599720 3.140400 3.854861 2.651836 1.788938 0.000000 6.642036 7.981958 9.602775 6.698736 5.044637 3.509584 2.201250 4.780867 2.781565 1.106018 6.022262 7.972313 9.149584 8.536605 3.713265 3.853346 2.538349 4.991603 2.546935 3.791074 3.167820 1.787790 1.787452 0.000000 2.565835 3.211044 2.736548 2.096777 5.113365 4.585094 6.105019 4.117691 6.608475 6.888944 2.639729 1.107268 2.160688 2.136925 4.588608 4.187754 6.601402 4.550310 7.710787 6.443320 6.385467 6.898274 6.701098 7.955255 0.000000 3.239560 2.165166 3.837924 1.022354 3.965137 3.340933 4.464845 2.641768 4.367983 5.608622 2.099413 2.146541 3.163487 2.591874 4.047041 2.924040 5.018860 2.335482 5.442610 3.946019 4.133923 6.050675 5.487373 6.485982 2.926978 0.000000 3.212537 6.284783 7.482672 3.887122 1.027649 3.395198 3.916526 2.099984 4.455459 5.304984 2.861372 5.076198 5.250784 6.328143 3.695744 4.250211 3.414317 2.363886 5.177375 3.876555 5.187346 5.402817 5.971075 5.919060 5.382776 4.144827 0.000000 2.570812 6.549326 7.487856 4.006566 1.029926 2.775963 3.510649 2.071790 4.578460 4.566961 2.662412 5.081093 5.504904 6.410381 2.562886 3.738693 3.052382 2.964891 5.329421 4.392109 5.249183 4.353833 5.248222 5.312939 5.039678 4.489813 1.684217 0.000000 4.097006 3.921961 2.829073 3.461581 6.424065 6.591074 8.032886 5.668075 8.318813 9.054817 4.209679 2.196947 1.103150 2.733314 6.734397 6.314107 8.383111 5.828372 9.409214 7.873471 8.159716 9.137138 8.952941 10.067680 2.493756 4.090615 6.298185 6.446924 0.000000 2.730307 4.359451 4.076820 2.748987 4.859120 5.508022 6.905040 4.375002 7.329374 8.034541 2.988001 2.170681 1.101729 3.457720 5.607820 5.512798 7.069002 4.650875 8.387882 6.833567 7.391063 8.057764 8.132662 9.010170 2.462974 3.562296 4.650847 4.838738 1.796508 0.000000 3.984851 3.405678 3.445132 2.801905 5.578579 5.994754 7.261059 4.838095 7.309814 8.483155 3.667222 2.205180 1.104015 2.804451 6.389730 5.808875 7.545175 4.709046 8.352095 6.685494 7.228120 8.728745 8.471975 9.398240 3.090200 3.146017 5.286037 5.859844 1.798104 1.798121 0.000000 5.791173 0.994773 2.407762 3.614283 7.067888 5.955029 6.964956 5.684541 6.580638 7.761538 4.950640 3.301023 4.229209 1.977945 6.582952 5.109931 7.761662 5.330052 7.546540 6.321130 5.891312 8.289878 7.245937 8.605287 3.988606 3.117856 7.249286 7.523350 4.507282 5.199946 4.109557 0.000000 1.0562608 0.3034197 0.2613624 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= 171 171 171 172 172 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6576 LenP2D= 21583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.36D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -687.615168059513 -687.750063174327 -0.134895114815 -687.827944301649 -0.077881127321 -687.210908670415 0.617035631234 -688.021262046625 -0.810353376211 -688.063125641560 -0.041863594935 -688.066565446642 -0.003439805082 -688.067006573626 -0.000441126984 -688.067030751155 -0.000024177529 -688.067034510167 -0.000003759012 -688.066937626322 0.000096883845 -688.066937787580 -0.000000161258 -688.066937744489 0.000000043091 -688.066937815523 -0.000000071034 -688.066937824337 -0.000000008813 -688.066937824488 -0.000000000151 -688.066937824491 -0.000000000003 -688.066937824492 -0.000000000001 -688.066937824 18 6.856321804893e+02 -3.486588585672e+03 1.173493439822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19391752e-01 -1.67204326e+00 1.36450701e+00 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009620856 0.033844925 -0.034470144 -0.025803451 -0.017760112 0.015090984 0.036994918 0.002422924 -0.011183032 -0.010401371 -0.001335865 0.000289554 -0.001995465 0.003659865 0.016160972 -0.002648173 0.003736192 -0.001813516 0.006540330 -0.008257259 -0.002648016 -0.006628391 0.004636197 -0.006587739 -0.005426659 -0.003733811 0.006077701 0.001883540 0.005510483 -0.001675730 -0.005870566 -0.029185365 0.021709775 -0.003912938 -0.005112867 0.001254991 0.011490281 0.010850999 0.005068003 -0.010163399 0.020128524 -0.006038384 0.004486825 0.005307636 0.001514327 0.000599098 -0.004645452 -0.005325948 -0.000688812 0.005170147 0.007818024 0.000234125 -0.015601740 -0.003912890 -0.006071939 -0.003770089 0.001620992 0.006171934 -0.002973399 0.004759810 0.002738187 -0.002777513 -0.005767167 -0.001818666 0.006861659 -0.002729959 0.000950723 -0.003384061 -0.006567005 -0.005607259 -0.002703626 0.002628689 -0.000562101 0.003790433 -0.005881582 -0.000319893 -0.005971432 0.000041621 0.010707621 0.006054231 0.006424598 -0.013733422 0.001782491 0.004163993 0.005312132 0.001431645 -0.002168729 -0.004586386 0.002179865 -0.002585189 0.000093126 -0.002634142 0.005850246 0.008415194 -0.007521486 -0.001119251 0.036994918 0.010007916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.089488175851 -688.089504817385 -0.000016641535 -688.089504893193 -0.000000075808 -688.089504875181 0.000000018012 -688.089504924468 -0.000000049287 -688.089504925874 -0.000000001406 -688.089504925919 -0.000000000045 -688.089504925937 -0.000000000018 -688.089504926 8 6.847707984125e+02 -3.472778834644e+03 1.167233066736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 V V V V V V V V 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13251 0.85920 0.97112 0.85696 1.28165 1.04072 1.05708 0.45037 0.23232 0.39316 1.13235 0.85942 0.95161 0.88404 1.21454 0.99489 1.24004 0.45437 0.22325 0.49250 1.13255 0.85913 0.97959 0.85139 1.04241 1.30080 1.02914 0.25400 0.44775 0.31852 1.15915 0.83112 0.82269 0.72203 0.96801 0.99784 1.15097 0.13806 0.16416 0.45030 1.15936 0.83108 0.83730 0.79077 1.16943 0.96131 0.93243 0.50431 0.21679 0.15911 1.17434 0.81412 0.72733 0.62669 0.86844 0.91543 0.86210 0.09588 0.21496 0.11094 1.17434 0.81418 0.72497 0.54150 0.85557 0.86524 0.88707 0.05857 0.02533 0.04214 1.17435 0.81403 0.72481 0.62751 0.85016 0.87278 0.86833 0.10079 0.12264 0.12257 1.17427 0.81433 0.72547 0.69393 0.91426 0.87432 0.91013 0.24093 0.15459 0.22674 1.17427 0.81431 0.72490 0.69929 0.89931 0.91601 0.88248 0.20160 0.24150 0.16706 1.17459 0.81391 0.78796 0.27886 0.88806 0.84355 0.73459 0.06601 0.04779 0.16259 1.17432 0.81416 0.73632 0.57197 0.79860 0.90492 0.90915 0.00276 0.07865 0.10951 1.17425 0.81432 0.72737 0.69635 0.90632 0.92262 0.87913 0.18134 0.21196 0.15929 1.17470 0.81387 0.81119 0.25494 0.82202 0.83101 0.76324 0.11101 0.09902 0.15775 0.51186 0.26955 0.51277 0.29085 0.51208 0.24512 0.51733 0.26317 0.51104 0.27178 0.51371 0.26951 0.51024 0.29081 0.51159 0.27180 0.51039 0.28826 0.51124 0.27581 0.50373 0.21072 0.48594 0.17005 0.50359 0.22553 0.49592 0.22052 0.50768 0.25047 0.50679 0.22576 0.50923 0.27779 0.46886 0.13810 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 29 30 31 32 O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.275104 -0.447022 -0.215286 -0.404325 -0.561898 -0.410215 0.011089 -0.277965 -0.728978 -0.720731 0.202089 -0.100348 -0.672957 0.161249 0.218586 0.196377 0.242799 0.219496 0.217181 0.216777 0.198947 0.216610 0.201349 0.212949 0.285555 0.344006 0.270888 0.283555 0.241847 0.267453 0.212982 0.393041 0.00000 1.28383657e-01 -1.30025740e+00 4.95923270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3263 -3.3049 1.2605 3.5522 -94.8690 -84.9693 -85.2352 -3.7686 6.8720 2.3556 -6.5111 3.3886 3.1226 -3.7686 6.8720 2.3556 27.3600 -41.7197 -1.9954 37.9697 -7.5786 15.5204 15.1854 1.7491 -11.0550 4.7153 -4486.4576 -837.8849 -532.9399 -63.2977 290.5868 -199.3963 -87.8217 131.5794 -114.3327 -750.2371 -883.6004 -211.3998 -54.3226 5.2449 -36.3032 0 -688.0895049 8.323E-9 1.439E-5 -4.8408769,2.5193136,2.3215633,-2.8018856,5.1091277,1.7513534 C01 [X(C9H18N2O3)] 0.1283837 -1.3002574 0.4959233 @ 0.000003805 0.000043842 -0.000005964 0.000010911 0.000027848 -0.000002479 0.000015595 0.000006214 -0.000008730 -0.000020478 0.000017103 -0.000009214 0.000022487 -0.000033525 -0.000035040 0.000006464 -0.000001876 0.000006526 -0.000003799 0.000000250 -0.000005177 -0.000024190 0.000025742 0.000044192 0.000001128 -0.000002255 0.000004668 0.000010931 0.000004120 0.000005791 0.000015973 -0.000062445 -0.000008755 0.000005659 0.000002369 -0.000013909 0.000010732 -0.000008648 0.000006086 -0.000032793 -0.000041121 0.000019111 0.000000131 0.000006888 -0.000009576 0.000001697 0.000005805 0.000003505 0.000000756 -0.000004298 -0.000000991 -0.000001726 -0.000008730 -0.000006802 -0.000003757 0.000001953 -0.000002185 -0.000005822 0.000006436 -0.000002203 -0.000001495 0.000003488 -0.000002106 -0.000001060 0.000002392 -0.000003053 0.000001209 -0.000000178 -0.000003382 -0.000003491 0.000000547 -0.000006058 0.000001589 -0.000003022 0.000011057 0.000004605 -0.000004791 0.000010405 -0.000004377 0.000016491 -0.000013217 -0.000002940 -0.000000178 0.000016242 0.000001220 -0.000000581 0.000003956 -0.000004432 0.000000511 -0.000000646 -0.000004839 0.000000097 0.000002969 0.000000304 -0.000000449 0.000004977 184.10789999999997 AuxInfo=1/0/N:9,10,13,6,7,12,8,11,14,5,4,1,2,3/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:32O1OO1NNCCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s1s4s8;s4;s12;s2s3s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s4;s5;s5;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000081721 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:9,10,13,6,7,12,8,11,14,5,4,1,2,3/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:32O1OO1NNCCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s1s4s8;s4;s12;s2s3s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s4;s5;s5;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3980.inp" -scrdir="/scratch/" chk=000081721-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081721 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000225 0.000055 0.102625 0.030346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.712834e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.6854834852 176 408 176 55 55 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 32 32 32 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 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:9,10,13,6,7,12,8,11,14,5,4,1,2,3/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:32O1OO1NNCCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s1s4s8;s4;s12;s2s3s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s4;s5;s5;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.828102 0.000000 5.181701 2.324249 0.000000 2.322589 2.622132 3.664931 0.000000 2.884957 6.108813 7.322713 3.688723 0.000000 3.249071 5.124145 6.504681 3.295241 2.484477 0.000000 4.692158 6.215399 7.848835 4.642567 3.057367 1.550115 0.000000 2.471634 4.747569 6.105620 2.490659 1.474782 1.556237 2.605017 0.000000 5.546311 5.943298 7.902051 4.866270 3.849612 2.567902 1.547312 3.194269 0.000000 5.639721 7.101884 8.604887 5.740078 4.363622 2.537160 1.546790 3.941931 2.541926 0.000000 1.272645 3.967155 4.853230 1.381460 2.510872 2.522228 3.936616 1.551679 4.527134 5.053949 0.000000 2.823585 2.437124 2.465145 1.470219 4.944876 4.567941 5.999844 3.873420 6.270114 6.961122 2.484180 0.000000 3.304223 3.468685 3.083702 2.517528 5.397851 5.667265 7.063396 4.643124 7.320201 8.167872 3.248047 1.556270 0.000000 4.269099 1.407835 1.246447 2.480054 6.165699 5.386683 6.702995 4.918277 6.726364 7.558624 3.749539 1.523736 2.513255 0.000000 3.037318 5.739561 6.790229 3.748267 2.701191 1.109233 2.186424 2.167297 3.516380 2.676844 2.753997 4.820932 5.892183 5.767486 0.000000 3.528007 4.362366 5.787376 3.013894 3.436562 1.110055 2.186276 2.190099 2.766113 2.847503 2.682894 4.163476 5.466782 4.716896 1.781129 0.000000 4.812588 6.950982 8.534160 5.103119 2.611173 2.150286 1.107537 2.735550 2.168220 2.176101 4.195010 6.489787 7.374215 7.360655 2.548407 3.072483 0.000000 3.315959 4.442740 6.120692 2.585799 2.101601 2.182975 2.815013 1.107910 2.823512 4.287617 2.182478 4.047916 4.758827 4.881318 3.081583 2.556433 3.003596 0.000000 6.564858 6.961804 8.971384 5.963269 4.612642 3.529389 2.197573 4.186019 1.105837 2.767131 5.587109 7.372889 8.399795 7.802446 4.357934 3.786634 2.534930 3.806081 0.000000 5.345789 5.644024 7.673159 4.510702 3.498776 2.857091 2.214511 2.901359 1.105836 3.518985 4.245781 5.954047 6.830572 6.454017 3.896100 3.134877 2.512569 2.212406 1.779524 0.000000 5.755054 5.368112 7.376860 4.744626 4.565117 2.829735 2.200693 3.601791 1.108344 2.825024 4.671704 6.039806 7.228080 6.262306 3.794570 2.570920 3.098507 3.198003 1.787389 1.793254 0.000000 5.482437 7.583337 8.850086 5.999387 4.403573 2.782776 2.203727 4.176112 3.513583 1.106073 5.142574 7.126026 8.295626 7.853574 2.459281 3.228815 2.523010 4.763281 3.783662 4.383082 3.847145 0.000000 5.862061 6.686743 8.167886 5.684383 5.032665 2.810484 2.202527 4.315235 2.820741 1.107972 5.216899 6.796214 8.133081 7.196232 3.007174 2.672672 3.105824 4.599721 3.140400 3.854861 2.651836 1.788938 0.000000 6.642035 7.981957 9.602774 6.698735 5.044637 3.509584 2.201249 4.780867 2.781565 1.106018 6.022262 7.972313 9.149583 8.536605 3.713265 3.853346 2.538349 4.991603 2.546935 3.791073 3.167820 1.787790 1.787451 0.000000 2.565835 3.211044 2.736547 2.096778 5.113365 4.585094 6.105019 4.117690 6.608476 6.888944 2.639729 1.107268 2.160688 2.136926 4.588608 4.187754 6.601402 4.550310 7.710787 6.443320 6.385467 6.898275 6.701098 7.955255 0.000000 3.239560 2.165166 3.837924 1.022353 3.965136 3.340933 4.464845 2.641767 4.367984 5.608622 2.099413 2.146540 3.163487 2.591874 4.047041 2.924040 5.018860 2.335482 5.442610 3.946020 4.133923 6.050675 5.487373 6.485982 2.926978 0.000000 3.212537 6.284783 7.482672 3.887122 1.027649 3.395199 3.916527 2.099984 4.455459 5.304984 2.861372 5.076198 5.250784 6.328143 3.695744 4.250212 3.414317 2.363886 5.177374 3.876555 5.187346 5.402817 5.971075 5.919061 5.382776 4.144827 0.000000 2.570812 6.549326 7.487856 4.006566 1.029926 2.775963 3.510650 2.071791 4.578461 4.566962 2.662413 5.081093 5.504904 6.410382 2.562886 3.738694 3.052383 2.964891 5.329421 4.392110 5.249183 4.353833 5.248223 5.312939 5.039678 4.489813 1.684218 0.000000 4.097007 3.921961 2.829073 3.461581 6.424064 6.591074 8.032887 5.668075 8.318813 9.054817 4.209679 2.196947 1.103151 2.733314 6.734397 6.314107 8.383111 5.828372 9.409214 7.873472 8.159715 9.137138 8.952942 10.067679 2.493755 4.090615 6.298185 6.446924 0.000000 2.730307 4.359451 4.076820 2.748988 4.859119 5.508021 6.905040 4.375001 7.329374 8.034541 2.988001 2.170681 1.101730 3.457721 5.607820 5.512798 7.069002 4.650874 8.387882 6.833567 7.391062 8.057763 8.132662 9.010170 2.462973 3.562296 4.650846 4.838738 1.796508 0.000000 3.984852 3.405677 3.445132 2.801906 5.578579 5.994754 7.261060 4.838095 7.309815 8.483154 3.667222 2.205180 1.104015 2.804452 6.389730 5.808875 7.545176 4.709045 8.352095 6.685494 7.228120 8.728745 8.471975 9.398239 3.090200 3.146017 5.286037 5.859844 1.798104 1.798121 0.000000 5.791173 0.994773 2.407762 3.614282 7.067887 5.955029 6.964957 5.684541 6.580638 7.761538 4.950640 3.301023 4.229208 1.977945 6.582952 5.109930 7.761662 5.330052 7.546540 6.321130 5.891312 8.289878 7.245938 8.605287 3.988606 3.117856 7.249286 7.523350 4.507281 5.199946 4.109556 0.000000 C9H18N2O3 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 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:9,10,13,6,7,12,8,11,14,5,4,1,2,3/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:32O1OO1NNCCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s1s4s8;s4;s12;s2s3s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s4;s5;s5;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0562608 0.3034197 0.2613624 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= 7260 NPrTT= 36394 LenC2= 6576 LenP2D= 21583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.36D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -687.651020666430 -687.775635724816 -0.124615058386 -687.835210158128 -0.059574433312 -687.214282814865 0.620927343263 -688.049452259108 -0.835169444243 -688.084113486740 -0.034661227633 -688.088613836027 -0.004500349286 -688.089318193095 -0.000704357068 -688.089344289994 -0.000026096899 -688.089347703920 -0.000003413925 -688.089460760324 -0.000113056404 -688.089460946172 -0.000000185848 -688.089460904364 0.000000041808 -688.089460977891 -0.000000073527 -688.089460989368 -0.000000011477 -688.089460989760 -0.000000000392 -688.089460989774 -0.000000000013 -688.089460989797 -0.000000000023 -688.089460990 18 6.847709477385e+02 -3.472779098918e+03 1.167233206705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200506. IVT= 114302 IEndB= 114302 NGot= 4160749568 MDV= 4039321591 LenX= 4039321591 LenY= 4039290174 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095583. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 1.39D+02 4.81D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 7.15D+01 3.88D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 1.41D-01 6.43D-02. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 8.03D-05 1.02D-03. 48 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 7.17D-09 1.02D-05. 4 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 5.00D-13 6.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.010 1.540 121.119 -2.828 4.908 100.005 209.038 11.701 204.125 -16.663 24.703 176.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1079.700S 2017-06-13T06:25:25.000+02:00 -18.83531 -18.78729 -18.73513 -14.03334 -13.97397 -10.05889 -9.99719 -9.97294 -9.93972 -9.90177 -9.89256 -9.89234 -9.87816 -9.87557 -1.03880 -0.95954 -0.94827 -0.85493 -0.80749 -0.72537 -0.71850 -0.65299 -0.63023 -0.60793 -0.58313 -0.55808 -0.53313 -0.49548 -0.49492 -0.45649 -0.44150 -0.43393 -0.42373 -0.40794 -0.39747 -0.39600 -0.38426 -0.37408 -0.36923 -0.35713 -0.34554 -0.34179 -0.33447 -0.33145 -0.32843 -0.32057 -0.30661 -0.29798 -0.27887 -0.27512 -0.27077 -0.25637 -0.22385 -0.20991 -0.18098 -0.07171 -0.02631 0.01366 0.06173 0.06958 0.08800 0.09537 0.10723 0.10930 0.11504 0.12217 0.12581 0.13361 0.14416 0.14707 0.15284 0.15524 0.16211 0.16904 0.17117 0.17528 0.18488 0.18947 0.19527 0.20052 0.20342 0.21646 0.22456 0.23003 0.23904 0.25125 0.25936 0.27369 0.28109 0.28964 0.29534 0.30070 0.31647 0.32983 0.33269 0.34233 0.35494 0.36152 0.36438 0.38036 0.39082 0.39424 0.39631 0.40794 0.43590 0.44258 0.45436 0.45926 0.47353 0.48120 0.49178 0.50508 0.51426 0.52035 0.54802 0.58481 0.59492 0.62287 0.63937 0.65227 0.66831 0.70196 0.71278 0.73607 0.73700 0.77547 0.78276 0.81209 0.81871 0.85070 0.86506 0.87246 0.90594 0.92504 0.94246 0.96224 0.97531 0.98098 1.01042 1.01613 1.03649 1.05319 1.06300 1.09215 1.09754 1.10789 1.13032 1.13174 1.14098 1.16208 1.19333 1.21175 1.23020 1.26201 1.28780 1.32518 1.42295 1.42728 1.51322 1.57903 1.66975 1.72613 22.36769 22.44417 22.54799 22.56981 22.60901 22.62940 22.64239 22.66651 22.69048 31.48377 31.50245 41.42530 41.51291 41.56809 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 29 30 31 32 O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.275067 -0.447032 -0.215276 -0.404224 -0.561867 -0.410105 0.011281 -0.278004 -0.728978 -0.720801 0.202004 -0.100534 -0.672849 0.161243 0.218574 0.196340 0.242757 0.219485 0.217167 0.216762 0.198934 0.216616 0.201339 0.212939 0.285611 0.343991 0.270877 0.283558 0.241818 0.267442 0.212962 0.393036 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 N N C C C C C C C C C -0.275067 -0.053996 -0.215276 -0.060234 -0.007432 0.004808 0.254038 -0.058519 -0.096115 -0.089907 0.202004 0.185077 0.049374 0.161243 0.00000 -5.18720535e-02 -8.91306213e-01 -1.07512616e+00 1.45010323e+02 1.54002505e+00 1.21119389e+02 -2.82763319e+00 4.90752861e+00 1.00005263e+02 -33.3418 -6.7818 0.0004 0.0006 0.0008 4.2490 10.6757 21.0163 37.8426 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 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|A|A|A|A|A|A|A|A|A|A|A|A -28.2313 20.9090 37.8350 50.1406 74.8366 75.8325 121.2168 153.0118 197.4697 206.4922 212.7608 227.1533 231.1849 238.5591 284.0813 294.0947 324.9889 337.9764 384.3490 403.4017 422.0284 473.6597 532.3047 564.8004 593.6825 605.9505 687.8791 694.6397 707.3092 761.1530 801.7298 827.5379 848.7294 908.6535 911.7204 918.3353 948.4811 956.2180 976.3383 1006.4013 1059.9669 1076.0326 1100.9969 1117.7665 1139.0252 1147.5265 1176.5821 1193.6387 1202.4142 1247.4347 1271.8502 1279.7760 1295.1091 1300.3239 1326.4550 1339.1684 1345.7797 1363.5932 1373.3421 1378.2070 1390.0996 1451.3982 1457.9509 1465.9012 1471.4015 1479.1295 1479.3683 1481.0216 1488.6117 1603.6374 1650.7160 1678.4836 2961.0966 2961.4218 2966.1092 2992.6933 2999.5890 3001.5644 3014.8243 3027.7371 3051.7866 3062.1046 3065.2106 3069.1677 3105.0980 3118.6814 3414.2294 3527.2790 3534.8763 3544.0744 2.6285 4.3876 9.1159 3.9370 3.6382 3.8384 4.2965 3.6630 2.1639 1.3793 2.2059 1.1886 1.1882 1.3023 2.8909 4.0365 3.3787 2.5351 2.2053 2.5920 2.7636 3.1349 3.4147 3.4065 1.2225 1.2855 2.3127 4.0172 4.5671 2.7977 2.9026 2.6707 1.6727 2.1759 1.5015 1.9140 2.0944 1.5930 2.1132 1.8625 1.2789 2.5670 2.1030 2.2872 2.2504 2.2138 1.8128 1.9351 1.6622 1.3598 1.4459 1.6067 2.0658 1.2614 1.4154 1.5095 1.3702 1.3263 1.2174 1.1979 1.2152 1.0833 1.3294 1.0497 1.0531 1.1098 1.3249 1.0714 1.0524 6.8750 1.0870 9.0960 1.0449 1.0431 1.0439 1.0848 1.0352 1.0838 1.0818 1.1006 1.0988 1.0983 1.0987 1.0986 1.1012 1.1015 1.0453 1.0644 1.0949 1.0780 0.0012 0.0011 0.0077 0.0058 0.0120 0.0130 0.0372 0.0505 0.0497 0.0347 0.0588 0.0361 0.0374 0.0437 0.1375 0.2057 0.2102 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