Gaussian 09 GINC-KIMIK2066 CBGUSER 000134443 EM64L-G09RevD.01 12-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 240.16939999999988 0 1 AuxInfo=1/0/N:17,16,10,19,15,18,13,5,9,14,11,6,12,7,8,4,2,1,3/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:41O1OOCCC3C3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s4;s4;s7;s11;s6;s12s13;s12;s11;s14;s3s15;s3;s5;s5;s9;s9;s10;s10;s10;s13;s15;s15;s16;s16;s16;s17;s17;s17;s2;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23616.inp" -scrdir="/scratch/" chk=000134443.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 000134443 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 16 16 16 12 12 12 12 12 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 8 9 36 18 19 5 8 9 10 6 20 21 7 13 8 11 22 23 24 25 26 12 16 14 15 14 27 17 18 28 29 30 31 32 33 34 35 37 38 39 40 41 1.2186 1.4147 0.972 1.4219 1.421 1.5558 1.5264 1.5296 1.5296 1.497 1.0955 1.0956 1.3883 1.3859 1.4546 1.3829 1.0958 1.0948 1.0957 1.0964 1.0954 1.3947 1.4906 1.4049 1.497 1.3988 1.0858 1.4952 1.5294 1.0968 1.0972 1.0913 1.0947 1.0946 1.0933 1.0962 1.0947 1.0959 1.0964 1.0943 1.0932 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 9 18 5 5 5 8 8 9 4 4 4 6 6 20 5 5 7 6 6 8 1 1 4 2 2 2 4 4 22 4 4 4 24 24 25 7 7 12 11 11 14 6 6 14 12 12 13 12 12 12 18 18 28 11 11 11 30 30 31 14 14 14 33 33 34 3 3 3 15 15 37 3 3 3 39 39 40 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 36 19 8 9 10 9 10 10 6 20 21 20 21 21 7 13 13 8 11 11 4 7 7 4 22 23 22 23 23 24 25 26 25 26 26 12 16 16 14 15 15 14 27 27 13 17 17 18 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 37 38 37 38 38 39 40 41 40 41 41 108.1118 111.5154 104.452 111.2587 111.3116 109.4989 109.3809 110.7367 104.3236 111.9187 111.8929 110.0307 109.9977 108.6221 113.0864 127.2053 119.7083 108.4765 123.004 128.5195 125.9648 124.3742 109.661 108.4014 108.2886 108.5046 112.0877 111.2651 108.193 111.9394 111.0301 111.0885 106.6659 108.0611 107.8483 117.3608 121.7992 120.8401 120.5518 119.8575 119.5907 118.6355 120.0573 121.3071 120.7397 120.6914 118.5689 112.7809 112.0405 111.0609 110.5149 108.7179 101.0841 114.7734 110.07 110.8568 108.2523 103.6398 108.9525 111.6253 111.2984 110.6717 106.3363 109.8911 106.8216 109.6274 109.1764 109.24 110.6645 110.4228 107.669 110.5447 108.3402 110.5535 108.5803 110.1768 108.579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 36 36 36 19 19 19 18 18 18 8 8 8 9 9 9 10 10 10 5 5 9 9 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 4 4 20 20 21 21 5 5 13 13 5 5 7 7 6 6 11 11 6 6 8 8 7 7 16 16 7 7 7 12 12 12 11 11 15 15 11 11 11 14 14 14 6 6 27 27 12 12 12 13 13 13 12 12 12 28 28 28 29 29 29 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 18 18 18 19 19 19 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 22 23 15 37 38 39 40 41 6 20 21 6 20 21 6 20 21 1 7 1 7 1 7 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 7 13 7 13 7 13 8 11 8 11 14 27 14 27 1 4 1 4 12 16 12 16 14 15 14 15 30 31 32 30 31 32 13 17 13 17 18 28 29 18 28 29 12 17 12 17 33 34 35 33 34 35 3 37 38 3 37 38 3 37 38 -72.9116 48.9129 166.1303 -179.8902 -58.511 58.9883 -61.0713 -179.9346 61.1985 -0.1959 -119.1296 118.6853 -118.2387 122.8275 0.6424 117.7338 -1.2 -123.3851 -179.8496 0.1913 -60.6097 119.4312 60.9068 -119.0523 174.4824 55.0161 -66.2825 59.5311 -59.9352 178.7662 -61.1649 179.3688 58.0703 -175.1279 -56.0429 63.9707 -60.2165 58.8685 178.8821 60.5496 179.6346 -60.3518 0.1465 -179.9003 120.356 -59.6908 -120.0157 59.9375 -0.0283 179.9796 -179.9854 0.0225 -179.9675 0.0699 -0.017 -179.9797 179.9322 -0.1079 -0.0763 179.8836 -0.0047 179.9509 -179.995 -0.0394 -0.0179 179.9347 -179.974 -0.0214 158.5481 -79.0496 41.5629 -21.4978 100.9045 -138.483 0.0231 -179.9706 -179.9296 0.0768 90.0493 -35.4078 -147.6272 -89.9977 144.5452 32.3258 -0.0051 179.9887 179.9571 -0.0492 55.6764 174.3164 -67.0588 -124.3173 -5.6774 112.9475 178.4403 57.9612 -61.1549 -55.2809 -175.76 65.1239 54.8102 -65.6689 175.215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11115 LenP2D= 35704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.34D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00145 0.00361 0.00374 0.00507 0.00794 0.00881 0.01136 0.01393 0.01414 0.01534 0.01555 0.01645 0.01680 0.01804 0.01966 0.02076 0.02187 0.02243 0.02542 0.03878 0.04296 0.04501 0.04587 0.05236 0.05392 0.05543 0.05561 0.05697 0.05726 0.05939 0.05964 0.06963 0.07092 0.07227 0.07344 0.07592 0.08432 0.08864 0.09218 0.10018 0.10579 0.11137 0.11742 0.12321 0.12866 0.13608 0.14029 0.15385 0.15499 0.15978 0.15984 0.15996 0.15999 0.16000 0.16004 0.16011 0.16022 0.16034 0.16067 0.16164 0.16757 0.18419 0.21803 0.21892 0.23063 0.23486 0.24099 0.24487 0.24905 0.25007 0.25026 0.25374 0.26457 0.26812 0.28194 0.29205 0.29417 0.31282 0.31696 0.32471 0.32913 0.32991 0.33310 0.33661 0.33880 0.34055 0.34099 0.34104 0.34137 0.34145 0.34161 0.34194 0.34198 0.34223 0.34247 0.34262 0.34268 0.34310 0.34320 0.34380 0.34437 0.34513 0.34719 0.35309 0.35492 0.40129 0.41734 0.42260 0.43058 0.43981 0.45203 0.46761 0.48206 0.50156 0.51922 0.91214 RFO step: Lambda=-6.57396999D-08. 1 2 0.00073814 0.00000025 0.00000055 0.00000053 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.40788 2.75490 1.88985 2.76797 2.76196 2.94335 2.93167 2.94780 2.93562 2.87516 2.08830 2.09635 2.68711 2.65087 2.79876 2.69573 2.10526 2.08869 2.08416 2.08893 2.08968 2.69567 2.87185 2.71323 2.87960 2.68079 2.07152 2.87155 2.91380 2.08496 2.08599 2.08868 2.09277 2.07819 2.08845 2.08389 2.09205 2.10454 2.10351 2.09979 2.08109 2.10016 1.86682 1.95975 1.81972 1.96012 1.95271 1.90485 1.89798 1.92438 1.83451 1.95278 1.93662 1.95511 1.92369 1.86258 1.95249 2.23707 2.09348 1.89040 2.12360 2.26918 2.13866 2.23888 1.90554 1.96828 1.93828 1.84801 1.90371 1.91197 1.89151 1.92639 1.94081 1.91740 1.90043 1.88521 1.89239 2.05762 2.10586 2.11947 2.10048 2.09338 2.08911 2.09230 2.10458 2.08631 2.09883 2.11206 2.07220 1.95622 1.94093 1.94297 1.87916 1.87938 1.86091 1.94937 1.93301 1.93451 1.86209 1.89550 1.88671 1.95791 1.93658 1.94284 1.88285 1.86201 1.87779 1.86641 1.92404 1.92513 1.93580 1.93367 1.87938 1.94614 1.85633 1.94728 1.90854 1.89645 1.90843 -0.83962 1.30329 -2.93027 3.11866 -1.05856 1.01465 -1.05362 -3.13289 1.07052 -0.18948 -2.31532 1.88973 -2.24952 1.90783 -0.17031 1.85868 -0.26716 -2.34530 -2.94200 0.18476 -0.84440 2.28236 1.25559 -1.90084 3.12094 0.95883 -1.10890 1.11200 -1.05011 -3.11784 -0.97170 -3.13381 1.08165 -3.07224 -0.96112 1.13391 -1.07166 1.03946 3.13449 1.01620 3.12732 -1.06083 0.13946 -3.02072 2.26378 -0.89640 -1.94837 1.17463 -0.02374 3.11471 3.13471 -0.01002 -3.11887 0.02354 0.00281 -3.13796 3.02082 -0.10484 -0.11728 3.04025 0.00803 3.12684 -3.13746 -0.01865 0.00088 -3.11861 -3.11774 0.04596 2.24490 -1.96541 0.12868 -0.92030 1.15258 -3.03652 -0.00785 3.11801 3.11169 -0.04563 1.56285 -0.54167 -2.61410 -1.55678 2.62188 0.54945 0.00598 -3.12024 -3.13643 0.02054 0.93800 3.04536 -1.14709 -2.21908 -0.11172 1.97901 3.13398 1.03553 -1.05065 -1.00923 -3.10768 1.08932 0.99131 -1.10714 3.08987 0.00000 -0.00001 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 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0.00060 0.00060 0.00062 0.00044 0.00044 0.00046 -0.00007 0.00002 -0.00012 -0.00003 -0.00021 -0.00012 0.00014 0.00007 0.00006 -0.00001 -0.00017 -0.00007 -0.00007 0.00002 0.00021 -0.00015 0.00028 -0.00008 0.00009 0.00039 0.00001 0.00031 -0.00008 -0.00004 -0.00039 -0.00034 -0.00074 -0.00077 -0.00061 -0.00043 -0.00046 -0.00030 0.00000 -0.00001 -0.00005 -0.00005 -0.00050 -0.00021 -0.00036 -0.00045 -0.00016 -0.00031 0.00008 0.00008 -0.00002 -0.00001 0.00071 0.00072 0.00077 0.00070 0.00071 0.00077 0.00009 0.00001 0.00016 -0.00018 -0.00026 -0.00011 -0.00006 -0.00014 0.00001 -0.00002 -0.00005 -0.00004 -0.00015 -0.00014 -0.00007 -0.00006 -0.00006 0.00017 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00013 0.00003 0.00005 0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00006 0.00000 0.00001 0.00001 0.00003 0.00005 0.00000 -0.00003 0.00002 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00004 0.00006 0.00005 0.00000 0.00004 0.00021 0.00018 0.00004 0.00011 0.00005 -0.00001 -0.00023 0.00003 -0.00007 0.00005 0.00004 0.00005 -0.00005 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00007 0.00016 -0.00009 0.00005 0.00001 0.00020 -0.00014 -0.00008 -0.00004 -0.00006 -0.00010 -0.00006 0.00011 0.00002 0.00010 0.00001 0.00010 -0.00010 0.00000 -0.00018 0.00017 0.00002 0.00003 -0.00005 -0.00002 0.00006 -0.00004 0.00001 -0.00014 0.00006 -0.00016 0.00006 0.00017 -0.00015 0.00003 0.00000 -0.00003 0.00010 0.00004 -0.00002 -0.00001 0.00003 0.00004 -0.00008 0.00004 0.00001 0.00007 0.00008 0.00005 -0.00005 -0.00015 0.00005 0.00006 0.00005 -0.00001 -0.00014 0.00000 0.00053 0.00039 0.00047 0.00010 0.00020 0.00011 0.00007 0.00002 -0.00004 -0.00061 -0.00066 -0.00069 -0.00068 -0.00073 -0.00076 -0.00084 -0.00089 -0.00092 0.00039 0.00064 0.00054 0.00079 0.00043 0.00068 -0.00014 -0.00008 0.00010 -0.00025 -0.00019 -0.00001 0.00003 0.00009 0.00026 0.00059 0.00063 0.00065 0.00053 0.00057 0.00059 0.00039 0.00043 0.00045 0.00039 0.00038 0.00044 0.00043 0.00040 0.00040 0.00001 -0.00006 0.00002 -0.00006 -0.00002 0.00005 -0.00002 0.00005 -0.00015 -0.00042 -0.00007 -0.00034 0.00011 0.00034 0.00001 0.00025 -0.00008 -0.00009 -0.00031 -0.00033 -0.00099 -0.00110 -0.00102 -0.00074 -0.00085 -0.00078 0.00000 -0.00006 0.00001 -0.00005 -0.00036 -0.00006 -0.00023 -0.00038 -0.00008 -0.00024 0.00005 0.00011 -0.00002 0.00004 0.00067 0.00071 0.00077 0.00061 0.00064 0.00071 0.00010 -0.00002 0.00017 -0.00018 -0.00029 -0.00011 -0.00003 -0.00015 0.00004 2.40786 2.75485 1.88980 2.76782 2.76182 2.94328 2.93161 2.94774 2.93579 2.87520 2.08831 2.09636 2.68709 2.65090 2.79889 2.69576 2.10531 2.08870 2.08415 2.08890 2.08968 2.69563 2.87186 2.71329 2.87960 2.68080 2.07152 2.87158 2.91385 2.08496 2.08597 2.08870 2.09282 2.07819 2.08847 2.08387 2.09206 2.10459 2.10357 2.09984 2.08109 2.10020 1.86703 1.95993 1.81977 1.96023 1.95276 1.90484 1.89775 1.92440 1.83443 1.95284 1.93667 1.95516 1.92364 1.86256 1.95249 2.23710 2.09346 1.89037 2.12362 2.26919 2.13859 2.23904 1.90544 1.96834 1.93828 1.84821 1.90357 1.91189 1.89147 1.92633 1.94071 1.91734 1.90054 1.88522 1.89249 2.05763 2.10596 2.11937 2.10048 2.09321 2.08929 2.09233 2.10460 2.08626 2.09880 2.11212 2.07216 1.95623 1.94079 1.94303 1.87900 1.87944 1.86108 1.94922 1.93304 1.93452 1.86207 1.89560 1.88675 1.95789 1.93656 1.94287 1.88289 1.86193 1.87784 1.86642 1.92411 1.92521 1.93586 1.93362 1.87923 1.94618 1.85639 1.94733 1.90853 1.89631 1.90843 -0.83909 1.30368 -2.92980 3.11876 -1.05836 1.01476 -1.05356 -3.13288 1.07047 -0.19009 -2.31598 1.88903 -2.25020 1.90711 -0.17107 1.85784 -0.26805 -2.34622 -2.94160 0.18540 -0.84386 2.28315 1.25602 -1.90016 3.12080 0.95875 -1.10880 1.11175 -1.05030 -3.11785 -0.97167 -3.13373 1.08191 -3.07165 -0.96049 1.13456 -1.07113 1.04002 3.13508 1.01660 3.12775 -1.06038 0.13985 -3.02034 2.26421 -0.89597 -1.94797 1.17503 -0.02373 3.11465 3.13473 -0.01008 -3.11889 0.02359 0.00279 -3.13791 3.02067 -0.10526 -0.11735 3.03991 0.00813 3.12718 -3.13744 -0.01840 0.00080 -3.11870 -3.11806 0.04563 2.24391 -1.96651 0.12766 -0.92104 1.15173 -3.03729 -0.00785 3.11795 3.11170 -0.04569 1.56249 -0.54174 -2.61433 -1.55716 2.62180 0.54921 0.00603 -3.12013 -3.13645 0.02058 0.93868 3.04607 -1.14631 -2.21847 -0.11108 1.97972 3.13408 1.03552 -1.05048 -1.00941 -3.10798 1.08921 0.99128 -1.10729 3.08990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.003370 0.000738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.188473e-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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 8 9 36 18 19 5 8 9 10 6 20 21 7 13 8 11 22 23 24 25 26 12 16 14 15 14 27 17 18 28 29 30 31 32 33 34 35 37 38 39 40 41 1.2742 1.4578 1.0001 1.4647 1.4616 1.5576 1.5514 1.5599 1.5535 1.5215 1.1051 1.1093 1.422 1.4028 1.481 1.4265 1.1141 1.1053 1.1029 1.1054 1.1058 1.4265 1.5197 1.4358 1.5238 1.4186 1.0962 1.5196 1.5419 1.1033 1.1039 1.1053 1.1074 1.0997 1.1052 1.1027 1.1071 1.1137 1.1131 1.1112 1.1013 1.1114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 9 18 5 5 5 8 8 9 4 4 4 6 6 20 5 5 7 6 6 8 1 1 4 2 2 2 4 4 22 4 4 4 24 24 25 7 7 12 11 11 14 6 6 14 12 12 13 12 12 12 18 18 28 11 11 11 30 30 31 14 14 14 33 33 34 3 3 3 15 15 37 3 3 3 39 39 40 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 36 19 8 9 10 9 10 10 6 20 21 20 21 21 7 13 13 8 11 11 4 7 7 4 22 23 22 23 23 24 25 26 25 26 26 12 16 16 14 15 15 14 27 27 13 17 17 18 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 37 38 37 38 38 39 40 41 40 41 41 106.9612 112.2853 104.2624 112.3067 111.882 109.1398 108.7462 110.2586 105.1094 111.8862 110.9602 112.0197 110.2196 106.7181 111.8693 128.1746 119.9478 108.3119 121.6735 130.0144 122.5362 128.2781 109.1793 112.7743 111.0551 105.8832 109.0745 109.548 108.3754 110.3738 111.2 109.8592 108.8868 108.0144 108.4257 117.8929 120.657 121.4368 120.3487 119.942 119.6973 119.88 120.5834 119.5366 120.2539 121.0119 118.7282 112.0831 111.2072 111.3238 107.6682 107.6803 106.6223 111.6907 110.7532 110.8393 106.6902 108.604 108.1005 112.1801 110.9577 111.3166 107.8794 106.6854 107.5896 106.9375 110.2395 110.3021 110.9134 110.7913 107.6806 111.5053 106.3599 111.571 109.3511 108.6583 109.345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 36 36 36 19 19 19 18 18 18 8 8 8 9 9 9 10 10 10 5 5 9 9 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 4 4 20 20 21 21 5 5 13 13 5 5 7 7 6 6 11 11 6 6 8 8 7 7 16 16 7 7 7 12 12 12 11 11 15 15 11 11 11 14 14 14 6 6 27 27 12 12 12 13 13 13 12 12 12 28 28 28 29 29 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 9 9 18 18 18 19 19 19 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 22 23 15 37 38 39 40 41 6 20 21 6 20 21 6 20 21 1 7 1 7 1 7 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 7 13 7 13 7 13 8 11 8 11 14 27 14 27 1 4 1 4 12 16 12 16 14 15 14 15 30 31 32 30 31 32 13 17 13 17 18 28 29 18 28 29 12 17 12 17 33 34 35 33 34 35 3 37 38 3 37 38 3 37 -48.1066 74.673 -167.892 178.6861 -60.6511 58.1352 -60.368 -179.5014 61.336 -10.8564 -132.6579 108.2733 -128.8878 109.3107 -9.758 106.4943 -15.3071 -134.3759 -168.5642 10.5858 -48.3805 130.7694 71.9399 -108.9101 178.8166 54.9368 -63.5353 63.7128 -60.167 -178.6391 -55.6744 -179.5541 61.9737 -176.0263 -55.0681 64.9684 -61.4018 59.5565 179.593 58.2241 179.1823 -60.7812 7.9904 -173.0743 129.7049 -51.3598 -111.6336 67.3016 -1.3604 178.4596 179.6056 -0.5744 -178.6984 1.3487 0.1612 -179.7918 173.0804 -6.0067 -6.7196 174.1933 0.4601 179.1547 -179.7631 -1.0685 0.0505 -178.683 -178.6334 2.6331 128.623 -112.6099 7.3727 -52.7292 66.0379 -173.9795 -0.45 178.6488 178.2866 -2.6146 89.5449 -31.0357 -149.7772 -89.1969 150.2226 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:17,16,10,19,15,18,13,5,9,14,11,6,12,7,8,4,2,1,3/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:41O1OOCCC3C3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s4;s4;s7;s11;s6;s12s13;s12;s11;s14;s3s15;s3;s5;s5;s9;s9;s10;s10;s10;s13;s15;s15;s16;s16;s16;s17;s17;s17;s2;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.788498 0.000000 7.252851 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12.222068 8.600789 4.551268 4.557064 5.483648 6.447062 7.268961 5.490154 7.268216 6.434648 10.988602 3.690748 3.673781 1.805111 0.000000 8.737953 10.923083 2.136741 9.492396 8.934782 7.552924 7.189681 8.394847 10.195415 10.635460 6.056449 5.185475 6.886192 5.685771 4.133141 6.172844 5.378791 2.728537 1.111356 9.665582 8.989652 9.551241 11.033495 11.101490 10.379286 11.460468 7.466137 4.608690 4.261005 5.346671 6.511512 7.060310 4.385832 6.144868 5.715381 10.352384 2.527816 3.082586 1.805531 1.805201 0.000000 0.7535728 0.1790436 0.1568766 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= 225 226 226 227 227 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11037 LenP2D= 35256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.76D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.042108729832 -847.132610659649 -0.090501929817 -847.354973544709 -0.222362885060 -846.646392397782 0.708581146927 -847.354721603615 -0.708329205833 -847.434650855304 -0.079929251690 -847.434993556829 -0.000342701525 -847.435085060785 -0.000091503955 -847.435086834608 -0.000001773823 -847.435040282793 0.000046551816 -847.435040527136 -0.000000244343 -847.435040621835 -0.000000094698 -847.435040836188 -0.000000214353 -847.435040855151 -0.000000018963 -847.435040855931 -0.000000000780 -847.435040856066 -0.000000000135 -847.435040856008 0.000000000058 -847.435040856 17 8.447902587646e+02 -4.927537510172e+03 1.759710675217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20305259e+00 1.29969012e+00 8.30454841e-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 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 6 6 6 6 6 6 6 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 1 1 1 1 0.015714832 -0.073730005 -0.016442614 0.033344993 -0.019186615 0.007756436 -0.011639062 0.002702547 -0.027385229 0.000221235 0.022516143 -0.000996640 0.002085008 -0.006646707 -0.001502692 -0.000763244 0.016131149 0.004214069 0.018514742 0.001455163 0.002049715 -0.011117707 0.046247071 0.010356929 -0.005242308 0.003541016 0.002370367 0.004627115 -0.002980486 -0.006967989 -0.016720640 -0.012556234 -0.002705935 -0.012297874 -0.002578742 -0.004075062 0.003620030 0.005653712 0.002336876 -0.002468966 0.014284284 0.005330816 -0.014340489 0.003034958 -0.010801399 -0.000212267 -0.015205345 0.005533732 -0.000327898 0.009430600 0.002957226 0.011859182 0.002513043 -0.003931119 -0.011069253 -0.004873604 0.003618243 0.004990971 0.004831349 -0.001394502 0.003706732 0.004107753 0.006325522 -0.009734577 0.008124614 0.008264599 0.005864567 0.003201678 -0.000498297 0.001631726 -0.005464202 0.002309202 -0.003606524 0.003762883 -0.004643068 0.004865804 0.004432464 0.002321835 -0.001310181 0.007031562 0.001817497 0.001859758 -0.008834934 0.001493440 -0.004199128 0.007250377 0.003974845 -0.008951643 0.004135419 -0.002405368 0.003658235 -0.005143349 -0.005684130 0.009478669 -0.002432866 -0.003053049 -0.008482598 -0.002478351 0.000580583 0.002748166 0.004259108 0.001311614 -0.007262929 0.000704757 -0.004787362 -0.008469867 -0.013686944 -0.007705637 0.003176116 0.008934146 0.008928918 0.008596530 -0.008001359 0.004976681 0.003686342 -0.008821977 0.007925427 -0.004897330 -0.000956740 -0.003120665 -0.001136266 0.005292665 0.011346183 0.073730005 0.011477189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -847.464719033260 -847.464741994465 -0.000022961204 -847.464835148956 -0.000093154492 -847.464834421942 0.000000727015 -847.464835675658 -0.000001253717 -847.464835727933 -0.000000052274 -847.464835814667 -0.000000086735 -847.464835816852 -0.000000002185 -847.464835817173 -0.000000000321 -847.464835817179 -0.000000000005 -847.464835817213 -0.000000000034 -847.464835817 11 8.432183629930e+02 -4.865694208587e+03 1.729641586207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765752 -18.761407 -18.735173 -9.988834 -9.950374 -9.939586 -9.939536 -9.934542 -9.932801 -9.928973 -9.924257 -9.923529 -9.917724 -9.913538 -9.913058 -9.905261 -9.904333 -9.888687 -9.888016 -0.953021 -0.934848 -0.905978 -0.810480 -0.769065 -0.723862 -0.717487 -0.683754 -0.649257 -0.637447 -0.633383 -0.613038 -0.599027 -0.572782 -0.554915 -0.523472 -0.517934 -0.483487 -0.456362 -0.441120 -0.435596 -0.425209 -0.417694 -0.413401 -0.405800 -0.401558 -0.387044 -0.383361 -0.380293 -0.377400 -0.372635 -0.366731 -0.365654 -0.360330 -0.355096 -0.339059 -0.335758 -0.331730 -0.327202 -0.321114 -0.316397 -0.315277 -0.308220 -0.297039 -0.292202 -0.269864 -0.261712 -0.230514 -0.221679 -0.208522 -0.203877 -0.199850 -0.096592 -0.049097 -0.007962 0.044026 0.067308 0.073772 0.078733 0.080740 0.088970 0.093111 0.094803 0.107732 0.114800 0.123984 0.129612 0.131271 0.134233 0.136786 0.140378 0.146327 0.147505 0.151196 0.153060 0.158260 0.160337 0.162529 0.172772 0.175258 0.181327 0.183433 0.189095 0.193364 0.198792 0.203453 0.207637 0.220138 0.225485 0.229687 0.236868 0.238625 0.241520 0.246337 0.253259 0.258661 0.276732 0.280540 0.286065 0.297401 0.302995 0.309842 0.314979 0.321232 0.321466 0.324002 0.334115 0.343064 0.347944 0.358180 0.369901 0.371572 0.377257 0.381538 0.383841 0.387622 0.396783 0.406042 0.410720 0.424061 0.426259 0.434495 0.438664 0.453440 0.464589 0.471647 0.475697 0.490009 0.490703 0.504028 0.522973 0.536719 0.542073 0.555983 0.565579 0.580683 0.596174 0.599598 0.622181 0.633810 0.646317 0.669889 0.697492 0.705588 0.753852 0.769263 0.787503 0.805228 0.814533 0.833633 0.837727 0.843947 0.859040 0.861203 0.881876 0.901620 0.933099 0.936747 0.951355 0.956207 0.963977 0.986973 1.002699 1.009351 1.017534 1.043545 1.047178 1.048457 1.070252 1.076406 1.086920 1.103849 1.111657 1.128391 1.130660 1.134358 1.144120 1.146042 1.162884 1.172909 1.188881 1.198716 1.213586 1.237942 1.260191 1.270826 1.284988 1.295900 1.303999 1.334910 1.386777 1.449784 1.493138 1.703042 1.707936 1.730299 22.313994 22.501569 22.516300 22.553662 22.569183 22.596038 22.610809 22.621278 22.633099 22.650070 22.665945 22.671830 22.709522 22.730067 22.743952 22.835463 41.518704 41.528213 41.559867 29.118459 29.116995 29.118449 15.954131 15.959387 15.959443 15.958850 15.955359 15.954742 15.952841 15.957284 15.954549 15.951114 15.955603 15.953114 15.955362 15.955535 15.956377 15.954907 2.583964 2.488431 2.553073 1.487306 1.455863 1.517989 1.494150 1.563637 1.499334 1.427251 1.523571 1.487705 1.625645 1.591093 1.517790 1.481124 1.400106 1.465601 1.186316 1.472528 1.319637 1.234119 1.415707 1.364212 1.074720 1.254365 1.171489 1.267870 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2.825279 2.585352 2.194563 2.458632 2.282191 2.553007 2.457602 2.607843 2.288256 2.550770 2.508240 2.705268 2.838068 2.759056 2.679881 3.092437 2.972459 2.914290 2.917672 2.901809 2.984316 2.970835 2.843040 2.804803 2.681475 2.670259 2.866236 2.680373 2.602494 2.882396 2.843384 2.635074 2.724319 2.763102 2.609638 2.650629 2.648123 2.700076 2.841630 2.894995 2.832693 2.805665 2.959164 2.852632 2.893525 2.825655 2.997816 2.755057 2.809636 3.141453 2.701314 2.985933 2.902380 3.058587 5.066113 5.013012 5.024308 57.413710 57.388726 57.407255 57.409379 57.408914 57.413479 57.399556 57.404495 57.395313 57.394948 57.390235 57.398936 57.387029 57.399496 57.396332 57.390736 105.847235 105.849398 105.842247 8.432183629930D+02 PT6302.100S 2017-07-12T22:43:02.000+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 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O C C C C C C C 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 H H H H -0.186367 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13251 0.85918 0.97013 0.87473 1.31474 1.05838 1.00089 0.43133 0.22918 0.38080 1.13233 0.85950 0.94401 0.90693 1.14654 1.01007 1.28678 0.41404 0.26012 0.48769 1.13240 0.85938 0.94635 0.90796 0.99800 1.30013 1.10953 0.21184 0.43285 0.36589 1.17435 0.81388 0.72240 0.53434 0.87398 0.84638 0.86351 0.01246 -0.00881 -0.00101 1.17423 0.81411 0.71679 0.70523 0.86338 0.89834 0.92504 0.12789 0.17708 0.24286 1.17442 0.81371 0.75867 0.42046 0.90851 0.91532 0.75055 -0.08875 -0.15415 0.14502 1.17430 0.81371 0.74539 0.49356 0.90836 0.90361 0.81567 0.00300 -0.03065 0.21746 1.17467 0.81352 0.78800 0.38943 0.92514 0.85742 0.66593 0.13589 0.07354 0.17163 1.17444 0.81416 0.74159 0.64145 0.89852 0.78355 0.89159 0.18640 0.11294 0.13123 1.17425 0.81426 0.72520 0.70610 0.89683 0.93808 0.86788 0.18947 0.24621 0.15597 1.17443 0.81372 0.75560 0.43705 0.90972 0.90223 0.74754 -0.04367 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0.51256 0.28688 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 33 34 35 36 37 38 39 40 41 O O O C C C C C C C 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 H H H H -0.251869 -0.448014 -0.264348 0.168530 -0.644941 0.356244 -0.044412 0.004830 -0.375870 -0.714244 0.174107 0.230934 -0.668915 0.348979 -0.585246 -0.852901 -0.849853 -0.292295 -0.495661 0.241583 0.238946 0.190133 0.213924 0.250887 0.219073 0.218589 0.250058 0.247401 0.238865 0.229424 0.239416 0.303034 0.235369 0.237766 0.242837 0.368048 0.197294 0.203255 0.202973 0.235518 0.200553 0.00000 -1.57933002e+00 1.55792298e+00 4.44070638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0143 3.9598 1.1287 5.7505 -127.9416 -112.6437 -113.4666 14.8522 -10.8053 1.0281 -9.9243 5.3736 4.5507 14.8522 -10.8053 1.0281 -124.1546 29.0742 -17.1697 -26.4414 56.4958 18.5211 -6.1934 1.3214 -1.9287 23.9766 -7499.4445 -1515.3463 -518.2287 440.7064 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-0.000003095 0.000006900 -0.000002527 -0.000013018 0.000001534 0.000007427 -0.000011445 0.000010881 0.000000899 -0.000001264 -0.000004278 0.000008976 -0.000005870 -0.000003625 0.000017004 0.000003508 -0.000008842 0.000008066 -0.000003180 0.000003899 -0.000002509 0.000012526 -0.000011026 0.000016714 0.000006015 0.000000406 0.000010690 -0.000011705 0.000013389 0.000004809 -0.000008011 0.000001437 -0.000013546 0.000005664 0.000007267 -0.000008210 -0.000005258 0.000000163 -0.000000879 0.000004979 -0.000004076 -0.000009613 -0.000009456 -0.000005611 -0.000002577 0.000021064 0.000002554 -0.000002959 0.000005760 0.000003892 0.000014117 0.000013578 -0.000001871 0.000009406 0.000001008 -0.000001485 0.000014638 -0.000000324 0.000004542 0.000002059 -0.000000014 0.000006745 0.000014772 240.16939999999988 AuxInfo=1/0/N:17,16,10,19,15,18,13,5,9,14,11,6,12,7,8,4,2,1,3/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:41O1OOCCC3C3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s4;s4;s7;s11;s6;s12s13;s12;s11;s14;s3s15;s3;s5;s5;s9;s9;s10;s10;s10;s13;s15;s15;s16;s16;s16;s17;s17;s17;s2;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000134443 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:17,16,10,19,15,18,13,5,9,14,11,6,12,7,8,4,2,1,3/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:41O1OOCCC3C3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s4;s4;s7;s11;s6;s12s13;s12;s11;s14;s3s15;s3;s5;s5;s9;s9;s10;s10;s10;s13;s15;s15;s16;s16;s16;s17;s17;s17;s2;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24549.inp" -scrdir="/scratch/" chk=000134443-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 000134443 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 16 16 16 12 12 12 12 12 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 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| 0.000069 0.000021 0.026147 0.008416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.029996e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.3694207097 234 544 234 71 71 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 41 41 41 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 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:17,16,10,19,15,18,13,5,9,14,11,6,12,7,8,4,2,1,3/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:41O1OOCCC3C3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s4;s4;s7;s11;s6;s12s13;s12;s11;s14;s3s15;s3;s5;s5;s9;s9;s10;s10;s10;s13;s15;s15;s16;s16;s16;s17;s17;s17;s2;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.828063 0.000000 7.476650 9.950736 0.000000 2.481260 2.513798 8.404606 0.000000 3.671230 3.889717 7.995337 1.557556 0.000000 3.589798 4.788131 6.519432 2.444640 1.521467 0.000000 2.480953 4.421766 5.958225 2.471822 2.438966 1.421955 0.000000 1.274194 3.023574 7.183713 1.551374 2.454250 2.353461 1.481039 0.000000 2.962266 1.457831 9.321139 1.559906 2.589150 3.658587 3.649674 2.535149 0.000000 3.134234 2.967894 9.339322 1.553465 2.577361 3.443062 3.448449 2.523698 2.554351 0.000000 3.191289 5.600801 4.634862 3.870660 3.793396 2.487387 1.426518 2.635397 4.977691 4.718869 0.000000 4.588284 6.829548 3.791242 4.857857 4.350588 2.840964 2.444130 3.874955 6.020169 5.699112 1.426489 0.000000 4.862978 6.170680 5.958448 3.818192 2.630758 1.402781 2.445669 3.683448 4.980474 4.693238 2.871297 2.475151 0.000000 5.270433 7.069798 4.629347 4.835708 3.897047 2.441936 2.819372 4.280254 6.020593 5.685864 2.483146 1.435782 1.418615 0.000000 5.680667 8.134149 2.416387 6.309132 5.873177 4.364349 3.848315 5.184114 7.430533 7.100424 2.554757 1.523817 3.864967 2.559552 0.000000 3.094881 5.851758 4.585880 4.655504 4.987869 3.876643 2.560334 3.158519 5.589225 5.363516 1.519717 2.570164 4.390724 3.885763 2.980383 0.000000 6.786386 8.538874 4.558234 6.258219 5.159025 3.821777 4.338549 5.795072 7.423708 7.050639 3.880373 2.572678 2.528594 1.519556 2.974288 5.142258 0.000000 6.273858 8.621633 1.464746 7.029898 6.580326 5.127774 4.617567 5.874166 7.919316 8.044369 3.386496 2.542870 4.625546 3.386767 1.541916 3.622375 3.608522 0.000000 8.338008 10.696133 1.461565 9.335034 8.929028 7.513834 6.964750 8.115087 10.084775 10.398314 5.713177 4.967140 6.971730 5.719909 3.753043 5.590783 5.590131 2.430089 0.000000 4.500036 4.512603 8.669474 2.220453 1.105082 2.190166 3.255262 3.306382 3.267215 2.602439 4.535650 4.938769 2.951337 4.294858 6.448290 5.773798 5.388417 7.293556 9.680070 0.000000 4.244135 4.030180 8.301521 2.211968 1.109343 2.170757 3.124888 3.125743 2.587205 3.414368 4.405364 4.868580 3.016139 4.306974 6.360617 5.607133 5.455493 6.848486 9.094400 1.776838 0.000000 3.194291 2.129168 8.874465 2.193230 2.787097 3.631691 3.629550 2.763868 1.114054 3.515980 4.846690 5.811083 4.841607 5.809276 7.171635 5.483614 7.170627 7.455305 9.508919 3.666590 2.442173 0.000000 4.015193 2.056427 10.215545 2.192885 2.859835 4.209400 4.490150 3.497269 1.105285 2.805618 5.877462 6.808791 5.432191 6.620286 8.271252 6.606590 7.938573 8.789913 10.987396 3.233934 2.684812 1.799755 0.000000 2.913091 2.613304 9.740816 2.196035 3.532614 4.282364 3.971193 2.776181 2.784835 1.102890 5.121742 6.264432 5.590210 6.458912 7.576201 5.469071 7.879679 8.495615 10.778575 3.689181 4.293373 3.802456 3.146707 0.000000 3.478640 3.988399 8.947050 2.208431 2.804451 3.297497 3.317774 2.774398 3.526546 1.105412 4.422418 5.272877 4.370271 5.247911 6.617416 5.115871 6.541639 7.721600 10.108585 2.637242 3.830290 4.372268 3.822300 1.796545 0.000000 4.142436 3.307867 10.243854 2.191620 2.863004 4.034583 4.334496 3.491321 2.799022 1.105810 5.665246 6.534364 5.182579 6.328074 7.982967 6.418394 7.602410 8.916300 11.291749 2.565426 3.513706 3.814048 2.595965 1.787040 1.793733 0.000000 5.762663 6.716690 6.715774 4.342414 2.911940 2.175826 3.444562 4.528328 5.410267 5.136568 3.967452 3.465372 1.096200 2.178847 4.736948 5.486904 2.716043 5.427770 7.676567 2.932134 3.094053 5.278662 5.661893 6.134358 4.833009 5.415357 0.000000 5.561436 8.209455 2.608799 6.543861 6.345174 4.889573 4.109834 5.273784 7.681956 7.199214 2.711071 2.180751 4.621779 3.432158 1.103315 2.590796 3.973257 2.151153 3.977282 6.929405 6.939090 7.507513 8.587085 7.535913 6.678556 8.160580 5.567977 0.000000 6.593280 8.982408 2.600664 6.986820 6.390313 4.873254 4.593851 5.993494 8.198242 7.680349 3.425902 2.182626 4.112977 2.716019 1.103859 3.977054 2.586302 2.151710 3.985336 6.819036 6.896484 7.981796 8.965551 8.234896 7.089957 8.500067 4.813153 1.769914 0.000000 3.859511 6.526897 3.877876 5.489754 5.738473 4.569665 3.344580 3.995567 6.267020 6.346241 2.184680 2.857086 4.922216 4.232132 2.842954 1.105283 5.325737 3.029535 4.709491 6.595726 6.212407 5.992187 7.308074 6.448974 6.164823 7.382462 5.999064 2.447088 3.917817 0.000000 3.738092 6.544183 4.672396 5.274486 5.620015 4.482998 3.243837 3.835626 6.349360 5.717262 2.174558 2.930021 4.888542 4.262827 3.046356 1.107447 5.385803 3.960912 5.819479 6.265740 6.367515 6.379716 7.332674 5.775344 5.290538 6.787878 5.963080 2.335080 3.874011 1.775154 0.000000 2.233283 5.028251 5.587639 4.233096 4.891493 4.069385 2.649781 2.684107 4.989540 4.899949 2.169806 3.474831 4.882030 4.652082 4.062145 1.099730 6.021217 4.604873 6.482906 5.727992 5.499638 4.948376 6.051980 4.823195 4.818293 5.978522 5.958942 3.680297 5.060377 1.790704 1.786786 0.000000 7.240136 9.072663 3.858299 6.935529 5.889612 4.522081 4.880857 6.343965 7.985413 7.861496 4.234627 2.869802 3.315049 2.190527 2.852173 5.337110 1.105161 3.025295 4.719325 6.249114 6.067520 7.602148 8.558783 8.641512 7.423745 8.458281 3.551312 3.928118 2.462854 5.290025 5.640651 6.269261 0.000000 7.311439 8.757443 5.562006 6.419028 5.129232 4.008322 4.833360 6.212593 7.528119 7.200906 4.655701 3.484205 2.607738 2.173434 4.060953 6.028526 1.102746 4.597087 6.487512 5.212400 5.302707 7.275306 7.901921 8.124737 6.730839 7.604448 2.327273 5.060801 3.677212 6.267177 6.330874 6.823151 1.784868 0.000000 7.238533 9.143065 4.637411 6.805515 5.788680 4.441257 4.845578 6.293544 8.094495 7.405341 4.262030 2.935840 3.226434 2.181218 3.038890 5.389686 1.107066 3.943177 5.811285 5.903719 6.234998 7.951962 8.617689 8.204951 6.752344 7.980008 3.424824 3.871060 2.324346 5.628934 5.406542 6.330179 1.774694 1.783114 0.000000 2.000085 1.000065 9.294585 2.585512 4.046963 4.645790 3.994158 2.545958 1.993997 3.086661 5.013486 6.331405 6.032728 6.760442 7.539432 5.062206 8.265467 8.023876 10.045788 4.776579 4.330044 2.468175 2.871363 2.603597 3.944709 3.715818 6.719677 7.516480 8.436498 5.723204 5.733997 4.162428 8.753670 8.606074 8.823981 0.000000 6.703911 8.808593 2.124711 7.128433 6.471157 5.060296 4.833132 6.149695 7.958895 8.240596 3.821657 2.808797 4.363895 3.186663 2.200841 4.381589 3.144634 1.113676 2.704828 7.156809 6.595520 7.411945 8.745200 8.799623 7.962973 9.019880 5.000879 3.089648 2.526653 3.875797 4.842785 5.305869 2.346429 3.984151 3.691779 8.314744 0.000000 5.685179 8.018713 2.125080 6.699734 6.438124 5.087539 4.378892 5.450148 7.431031 7.796586 3.194322 2.813507 4.863400 3.831708 2.198874 3.159709 4.377614 1.113128 2.685748 7.274629 6.654697 6.905389 8.364323 8.147816 7.600988 8.705778 5.751349 2.517220 3.088418 2.353517 3.707979 3.994326 3.878650 5.311194 4.833740 7.375994 1.797867 0.000000 7.961186 10.277451 2.135782 9.153403 8.891208 7.551286 6.870925 7.874827 9.770568 10.270470 5.659230 5.167634 7.195003 6.053048 4.112673 5.351529 6.166992 2.719871 1.111163 9.732079 9.016907 9.148721 10.715930 10.566900 10.077725 11.190625 7.971768 4.223293 4.598032 4.350922 5.691836 6.113282 5.355253 7.065210 6.494834 9.594836 3.100861 2.497396 0.000000 9.229191 11.673107 2.062936 10.307179 9.922069 8.479027 7.900497 9.050847 11.100840 11.307163 6.592253 5.826038 7.905487 6.597605 4.479048 6.362938 6.358820 3.351667 1.101267 10.641793 10.133419 10.556565 12.017018 11.662124 10.963083 12.222068 8.600789 4.551268 4.557065 5.483648 6.447062 7.268960 5.490154 7.268215 6.434647 10.988602 3.690748 3.673781 1.805112 0.000000 8.737954 10.923084 2.136741 9.492396 8.934782 7.552924 7.189682 8.394848 10.195415 10.635460 6.056450 5.185474 6.886192 5.685771 4.133141 6.172844 5.378790 2.728537 1.111356 9.665583 8.989652 9.551241 11.033496 11.101491 10.379287 11.460468 7.466137 4.608689 4.261005 5.346671 6.511512 7.060310 4.385832 6.144868 5.715380 10.352385 2.527816 3.082586 1.805532 1.805200 0.000000 C16H22O3 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 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:17,16,10,19,15,18,13,5,9,14,11,6,12,7,8,4,2,1,3/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:41O1OOCCC3C3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s4;s4;s7;s11;s6;s12s13;s12;s11;s14;s3s15;s3;s5;s5;s9;s9;s10;s10;s10;s13;s15;s15;s16;s16;s16;s17;s17;s17;s2;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7535729 0.1790436 0.1568766 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= 12561 NPrTT= 63300 LenC2= 11037 LenP2D= 35256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.76D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.104314830898 -847.160832518155 -0.056517687257 -847.357232322970 -0.196399804815 -846.165052422745 1.192179900224 -847.317535384529 -1.152482961783 -847.462748443436 -0.145213058908 -847.463929058465 -0.001180615029 -847.464627284963 -0.000698226498 -847.464702730340 -0.000075445376 -847.464826704237 -0.000123973898 -847.464825485791 0.000001218446 -847.464827326079 -0.000001840287 -847.464827333660 -0.000000007582 -847.464827416176 -0.000000082516 -847.464827418727 -0.000000002551 -847.464827418864 -0.000000000136 -847.464827418908 -0.000000000045 -847.464827419 17 8.432184200978e+02 -4.865694298842e+03 1.729641630615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502075. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 4.01D+02 1.33D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.28D+02 2.00D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 2.56D-01 3.98D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 7.28D-05 5.36D-04. 67 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 7.65D-09 8.27D-06. 5 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 5.94D-13 7.41D-08. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 9.40D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 566 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.193 -9.230 187.399 6.402 10.808 124.445 396.854 -39.180 385.856 21.698 37.604 210.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3438.200S 2017-07-12T22:57:53.000+02:00 -18.76575 -18.76141 -18.73517 -9.98883 -9.95037 -9.93959 -9.93954 -9.93454 -9.93280 -9.92897 -9.92426 -9.92353 -9.91772 -9.91354 -9.91306 -9.90526 -9.90433 -9.88869 -9.88802 -0.95302 -0.93485 -0.90598 -0.81048 -0.76906 -0.72386 -0.71749 -0.68375 -0.64926 -0.63745 -0.63338 -0.61304 -0.59903 -0.57278 -0.55491 -0.52347 -0.51793 -0.48349 -0.45636 -0.44112 -0.43560 -0.42521 -0.41769 -0.41340 -0.40580 -0.40156 -0.38704 -0.38336 -0.38029 -0.37740 -0.37264 -0.36673 -0.36565 -0.36033 -0.35510 -0.33906 -0.33576 -0.33173 -0.32720 -0.32111 -0.31640 -0.31528 -0.30822 -0.29704 -0.29220 -0.26986 -0.26171 -0.23051 -0.22168 -0.20852 -0.20388 -0.19985 -0.09659 -0.04910 -0.00796 0.04403 0.06731 0.07377 0.07873 0.08074 0.08897 0.09311 0.09480 0.10773 0.11480 0.12399 0.12961 0.13127 0.13423 0.13679 0.14038 0.14633 0.14751 0.15120 0.15306 0.15826 0.16034 0.16253 0.17277 0.17526 0.18133 0.18344 0.18910 0.19336 0.19879 0.20345 0.20764 0.22014 0.22548 0.22969 0.23687 0.23862 0.24152 0.24634 0.25326 0.25866 0.27673 0.28055 0.28607 0.29741 0.30300 0.30984 0.31498 0.32123 0.32147 0.32400 0.33412 0.34307 0.34795 0.35818 0.36990 0.37158 0.37726 0.38154 0.38384 0.38762 0.39678 0.40604 0.41072 0.42406 0.42626 0.43449 0.43867 0.45344 0.46459 0.47165 0.47569 0.49001 0.49070 0.50403 0.52297 0.53672 0.54208 0.55599 0.56558 0.58068 0.59617 0.59960 0.62218 0.63381 0.64632 0.66989 0.69749 0.70559 0.75385 0.76926 0.78750 0.80523 0.81454 0.83363 0.83773 0.84395 0.85904 0.86121 0.88188 0.90162 0.93310 0.93675 0.95135 0.95621 0.96398 0.98697 1.00270 1.00935 1.01753 1.04355 1.04719 1.04846 1.07025 1.07641 1.08692 1.10385 1.11166 1.12839 1.13066 1.13436 1.14412 1.14604 1.16289 1.17291 1.18888 1.19871 1.21359 1.23795 1.26019 1.27083 1.28499 1.29590 1.30400 1.33491 1.38678 1.44979 1.49314 1.70304 1.70794 1.73030 22.31400 22.50157 22.51630 22.55366 22.56918 22.59604 22.61081 22.62128 22.63310 22.65007 22.66595 22.67183 22.70952 22.73007 22.74395 22.83546 41.51871 41.52821 41.55987 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 33 34 35 36 37 38 39 40 41 O O O C C C C C C C 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 H H H H -0.251867 -0.448005 -0.264352 0.168568 -0.644986 0.356259 -0.044400 0.004835 -0.375898 -0.714245 0.174072 0.230995 -0.668953 0.348963 -0.585214 -0.852903 -0.849853 -0.292300 -0.495657 0.241585 0.238945 0.190137 0.213928 0.250889 0.219072 0.218589 0.250069 0.247386 0.238859 0.229420 0.239414 0.303035 0.235371 0.237767 0.242838 0.368046 0.197296 0.203253 0.202973 0.235516 0.200552 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 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.251867 -0.079959 -0.264352 0.168568 -0.164455 0.356259 -0.044400 0.004835 0.028167 -0.025695 0.174072 0.230995 -0.418883 0.348963 -0.098969 -0.081033 -0.133878 0.108248 0.143385 0.00000 -1.58217210e+00 1.54524541e+00 4.76911411e-01 2.55193072e+02 -9.23016819e+00 1.87399310e+02 6.40187540e+00 1.08076318e+01 1.24444592e+02 -9.9156 -1.3731 -0.0008 -0.0007 -0.0006 9.4680 27.6981 36.0173 50.8192 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 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|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 27.0999 35.9856 50.7561 71.1822 81.6979 122.8313 137.5233 142.7403 144.9547 152.0973 163.9676 189.9531 204.7337 224.2490 225.3598 229.9875 263.4325 274.3572 288.8584 321.9032 330.9795 352.8276 361.0936 365.1783 410.2578 428.2975 504.0519 520.8011 536.5537 561.6418 583.4761 596.6702 601.2589 663.5936 677.2013 724.1772 779.1642 783.3414 806.5132 860.3537 867.7114 899.4039 901.7756 923.0615 948.3718 979.2767 987.0695 1000.5886 1011.6286 1026.8839 1031.4317 1040.4475 1047.5122 1071.1922 1084.6863 1092.5578 1105.4451 1117.7155 1145.6995 1156.7477 1171.6487 1176.4335 1196.7059 1214.8763 1230.0737 1234.9455 1270.9160 1290.8421 1297.3797 1313.7286 1324.5010 1372.0692 1379.6484 1382.7328 1399.3506 1400.1084 1402.8595 1425.1965 1425.8310 1439.4330 1452.7136 1458.9130 1463.9284 1466.2285 1471.5517 1472.6744 1472.9957 1475.0232 1480.5066 1488.5278 1496.5073 1502.3891 1579.4650 1583.0306 1611.5418 2913.4986 2924.7907 2927.6397 2960.1533 2972.6247 2977.0410 2977.9502 2981.1320 2998.8639 3023.7849 3038.4367 3041.3007 3051.4674 3054.7915 3074.8456 3079.3378 3088.8887 3100.4177 3103.7680 3112.3239 3126.0709 3401.5578 4.8291 4.0225 3.7168 2.9035 2.7338 2.6597 2.7079 1.0677 3.3274 1.9455 1.5405 2.7581 1.6983 1.5124 1.2750 4.0584 3.9678 2.4708 3.7172 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1.0115 1.0641 2.8620 0.8569 1.6975 1.3793 0.9993 1.7670 3.8086 1.3647 1.2601 1.5062 0.9578 1.4180 1.1538 2.1590 1.0129 1.1702 1.5591 2.1952 1.6031 1.1156 1.9439 1.5770 5.3509 1.3331 1.4520 1.7276 2.3916 1.4199 1.4745 1.5370 2.5153 4.0835 1.4015 1.3819 1.3178 1.3709 1.3553 1.3823 1.3563 1.6320 1.3984 1.5758 1.4123 1.3941 1.4565 12.4159 10.2990 11.3359 5.2595 5.3829 5.2365 5.7100 5.5434 5.4323 5.4270 5.4233 5.8428 5.7081 5.9654 5.9671 6.0052 6.0228 6.1296 6.1577 6.1778 6.2260 6.2279 6.2673 6.2858 7.2659 0.6304 0.2537 0.4043 4.1243 5.7802 0.9906 2.4695 0.6674 3.3687 3.1971 0.3129 1.7037 0.9741 4.2488 2.1608 3.9344 4.3999 1.8410 8.3903 11.3778 1.8819 0.5554 1.4341 0.2301 1.8095 2.4568 0.5632 10.8007 3.9329 22.4788 1.2427 2.3850 159.6404 15.8506 4.7766 1.8279 1.6255 0.5932 7.5492 4.0830 4.8063 15.1775 28.9838 17.4560 4.8278 8.5735 89.5367 75.6803 9.8904 5.5672 13.7365 1.8216 47.0753 136.2212 3.2932 5.4477 28.0986 0.3070 5.5507 5.4004 0.4963 0.8072 24.8843 2.8975 17.5147 24.0746 0.9777 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