Gaussian 09 GINC-KIMIK2064 CBGUSER 000256816 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,8,9,6,10,3,4,5,7,2,1/E:(1,2)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s1s4s5;s3;s4s8;s2s5;s2;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-780.inp" -scrdir="/scratch/" chk=000256816.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256816 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 7 25 10 11 12 5 6 8 13 6 7 9 14 7 10 15 16 17 18 9 19 20 21 22 23 24 26 27 28 29 30 31 1.4387 0.9723 1.5017 1.4938 1.4945 1.5612 1.5581 1.5549 1.0962 1.5549 1.5613 1.5534 1.0935 1.5607 1.5336 1.1193 1.0951 1.0975 1.1039 1.5532 1.0995 1.1009 1.0985 1.1003 1.1116 1.1138 1.1036 1.0994 1.1012 1.1019 1.0994 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 10 11 5 5 5 6 6 8 6 6 6 7 7 9 3 3 3 7 7 10 3 3 3 4 4 16 1 1 1 4 4 5 3 3 3 9 9 19 4 4 4 8 8 21 2 2 2 5 5 23 2 2 2 26 26 27 2 2 2 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 25 11 12 12 6 8 13 8 13 13 7 9 14 9 14 14 7 10 15 10 15 15 4 16 17 16 17 17 4 5 18 5 18 18 9 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 111.086 111.053 110.2 109.9941 100.741 109.8552 112.9716 101.432 116.7109 113.8374 101.7239 101.7715 115.9697 106.6881 114.4523 114.6356 102.3402 115.2662 108.8352 112.9891 107.9945 109.0371 93.9787 113.8376 113.8437 113.8309 113.3481 107.7415 112.1089 105.0637 107.4382 104.0262 113.2869 114.7037 103.7035 110.9001 111.669 111.6339 112.2603 106.7701 103.1995 112.4186 110.8764 112.2232 111.4613 106.7599 109.5337 113.0301 108.3411 109.5753 109.5879 106.6913 109.0628 114.9922 108.7816 108.0562 107.1628 108.5108 108.8912 115.0653 108.9598 108.1835 106.8831 108.5543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 6 6 6 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 6 6 6 13 13 13 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 7 7 7 14 14 14 3 3 3 10 10 10 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 19 19 19 20 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 4 5 18 5 23 24 5 23 24 26 27 28 26 27 28 29 30 31 29 30 31 7 10 15 7 10 15 7 10 15 4 16 17 4 16 17 4 16 17 9 19 20 9 19 20 9 19 20 3 16 17 3 16 17 3 16 17 1 5 18 1 5 18 1 5 18 8 21 22 8 21 22 8 21 22 1 4 18 1 4 18 1 4 18 2 23 24 2 23 24 2 23 24 4 21 22 4 21 22 4 21 22 -48.3633 -160.7123 76.7274 -74.5476 47.9395 165.9554 163.3106 -74.2024 43.8135 57.1347 -64.3915 173.7041 179.3961 57.8699 -64.0345 -178.6083 59.7795 -62.3687 58.6266 -62.9856 174.8661 -39.5187 -162.5665 74.6076 66.92 -56.1277 -178.9537 -164.7809 72.1713 -50.6547 57.8226 176.0855 -59.8931 -55.1977 63.0652 -172.9134 -179.4843 -61.2214 62.8001 -70.9255 169.1198 50.1687 35.0474 -84.9073 156.1416 161.2541 41.2994 -77.6517 -54.4986 -172.7669 63.6256 55.5506 -62.7177 173.6747 -179.3408 62.3908 -61.2167 -81.3709 31.6224 156.8266 172.3849 -74.6217 50.5825 44.4786 157.472 -77.3238 -35.4529 -156.5841 83.9966 70.7572 -50.374 -169.7933 -161.4441 77.4246 -41.9947 122.766 4.7982 -119.4969 -112.6631 129.3691 5.074 8.0237 -109.9441 125.7608 -66.9735 168.5041 51.7542 175.8363 51.3139 -65.4361 55.7449 -68.7775 174.4726 0.1618 121.4254 -118.8832 119.6159 -119.1204 0.5709 -120.5338 0.7299 120.4212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5880 LenP2D= 20285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.40D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00310 0.00396 0.00452 0.00531 0.00670 0.00763 0.01554 0.01773 0.02170 0.02492 0.02810 0.03238 0.03853 0.03996 0.04149 0.04301 0.04432 0.04883 0.04978 0.05230 0.05379 0.05401 0.05504 0.05645 0.05883 0.05981 0.06531 0.06750 0.06821 0.06846 0.06882 0.07178 0.07253 0.07276 0.07383 0.08806 0.09286 0.09508 0.09746 0.11019 0.11436 0.12944 0.14056 0.15421 0.15998 0.16006 0.16052 0.16066 0.16206 0.16614 0.17062 0.18201 0.19308 0.22513 0.23028 0.23594 0.24160 0.24798 0.25460 0.26807 0.27154 0.27482 0.28459 0.30432 0.31887 0.32300 0.32476 0.33064 0.33296 0.33395 0.33499 0.33550 0.33628 0.33673 0.33687 0.33743 0.33755 0.33880 0.34002 0.34112 0.34135 0.34383 0.34525 0.35219 0.40501 0.52674 RFO step: Lambda=-3.53232245D-07. 1 2 3 0.00106472 0.00000105 0.00000000 0.00000089 0.00000030 0.00000030 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 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 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 2.79394 1.87330 2.80255 2.78956 2.79020 2.95618 2.94376 2.94041 2.08071 2.94039 2.94082 2.95119 2.08661 2.95576 2.90953 2.09190 2.08805 2.08685 2.10135 2.97354 2.08890 2.08394 2.09180 2.08762 2.12278 2.09380 2.08455 2.11753 2.08794 2.08847 2.11799 2.08846 1.89747 1.97901 1.95033 1.94841 1.75801 1.92425 1.97461 1.76648 2.03728 1.98126 1.77097 1.78323 2.04294 1.87082 1.98197 1.98896 1.79934 2.04069 1.88760 1.97698 1.83738 1.90840 1.64385 1.97739 1.97987 1.97737 1.96322 1.91157 1.97410 1.86924 1.91020 1.80543 1.93590 1.96708 1.79763 1.91814 1.96185 1.93727 1.97989 1.86960 1.80054 1.94987 1.93368 1.96444 1.94440 1.87210 1.98281 1.94742 1.87048 1.88852 1.91337 1.85705 1.92801 1.97451 1.90848 1.88330 1.88056 1.88621 1.91527 1.98025 1.91523 1.88211 1.88554 1.88281 -1.13550 -3.11315 1.03249 -1.11528 1.02534 3.05175 2.94734 -1.19523 0.83118 1.05577 -1.05753 3.12256 -3.00584 1.16405 -0.93905 -3.05918 1.11750 -0.98987 0.98703 -1.11948 3.05633 -0.64173 -2.82280 1.29829 1.21371 -0.96736 -3.12945 -2.82970 1.27241 -0.88968 0.98888 3.04132 -1.04831 -0.98984 1.06261 -3.02702 3.13386 -1.09689 1.09667 -1.18826 3.02955 0.94908 0.66152 -1.40385 2.79886 2.85879 0.79342 -1.28705 -0.97625 -3.02871 1.07471 0.95453 -1.09793 3.00549 3.13989 1.08743 -1.09234 -1.41568 0.60037 2.71362 3.00461 -1.26253 0.85072 0.79204 2.80809 -1.36184 -0.56974 -2.68408 1.51284 1.28449 -0.82985 -2.91612 -2.79027 1.37857 -0.70769 2.11554 0.02609 -2.06595 -1.94569 2.24803 0.15599 0.13859 -1.95087 2.24028 -0.97091 3.13953 1.12108 -3.05957 1.05087 -0.96758 1.18055 -0.99220 -3.01065 -0.05610 2.04832 -2.13125 1.99583 -2.18294 -0.07932 -2.18130 -0.07687 2.02674 -0.00009 0.00006 0.00002 0.00015 0.00016 0.00002 -0.00002 0.00007 -0.00001 0.00003 0.00002 -0.00004 0.00001 -0.00003 -0.00007 0.00003 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00006 0.00000 -0.00006 0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00006 -0.00002 -0.00005 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00002 -0.00005 -0.00004 0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00010 -0.00012 0.00012 0.00021 0.00006 0.00010 -0.00003 0.00002 0.00000 0.00000 0.00008 0.00000 -0.00005 0.00007 0.00021 -0.00009 0.00002 0.00002 -0.00001 -0.00008 -0.00002 -0.00001 0.00002 0.00001 -0.00005 0.00000 0.00003 -0.00012 0.00003 0.00001 -0.00013 0.00006 0.00038 0.00002 -0.00028 -0.00005 -0.00006 0.00002 0.00012 0.00003 -0.00014 0.00001 -0.00008 0.00001 -0.00009 0.00019 -0.00009 0.00008 -0.00002 0.00000 0.00014 -0.00008 0.00010 -0.00011 0.00000 -0.00003 0.00009 0.00012 -0.00005 -0.00012 -0.00020 -0.00010 0.00013 -0.00002 0.00015 0.00002 0.00005 -0.00001 -0.00010 0.00013 0.00003 -0.00009 -0.00002 -0.00002 -0.00003 0.00005 0.00010 -0.00007 0.00000 -0.00002 -0.00010 0.00015 -0.00001 -0.00003 -0.00001 0.00013 -0.00007 0.00000 -0.00010 0.00004 -0.00008 -0.00007 -0.00003 0.00013 -0.00005 0.00012 -0.00027 -0.00007 -0.00012 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0.00070 0.00070 0.00067 0.00069 0.00069 0.00030 0.00032 0.00032 -0.00001 0.00009 -0.00011 0.00000 0.00010 -0.00010 0.00027 0.00037 0.00018 -0.00015 -0.00012 -0.00034 -0.00026 -0.00024 -0.00046 -0.00015 -0.00013 -0.00035 0.00044 0.00018 0.00007 0.00053 0.00027 0.00016 0.00017 -0.00008 -0.00019 0.00028 0.00021 0.00036 0.00071 0.00065 0.00079 0.00027 0.00021 0.00036 0.00089 0.00136 0.00096 0.00074 0.00121 0.00081 0.00107 0.00154 0.00113 -0.00065 -0.00016 -0.00039 -0.00048 0.00002 -0.00021 -0.00066 -0.00016 -0.00039 -0.00042 -0.00004 0.00023 0.00056 0.00064 0.00009 -0.00008 0.00027 -0.00002 0.00015 0.00012 -0.00022 -0.00002 -0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00007 -0.00029 -0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00010 -0.00005 -0.00008 -0.00006 -0.00011 -0.00014 0.00000 0.00002 -0.00037 -0.00088 -0.00029 -0.00009 0.00047 0.00021 -0.00022 -0.00023 -0.00014 -0.00003 0.00011 0.00002 0.00015 -0.00040 0.00019 0.00002 0.00050 0.00012 -0.00044 0.00013 -0.00032 -0.00012 -0.00006 0.00005 0.00013 0.00002 -0.00002 -0.00012 -0.00008 0.00026 -0.00009 0.00012 -0.00012 0.00000 0.00020 -0.00009 0.00005 0.00007 -0.00020 0.00002 0.00035 -0.00016 0.00009 -0.00017 -0.00012 -0.00019 -0.00017 -0.00008 -0.00003 0.00023 0.00029 -0.00008 -0.00016 -0.00008 0.00019 -0.00006 0.00019 -0.00033 -0.00028 0.00011 0.00024 0.00001 0.00028 -0.00331 -0.00309 -0.00305 -0.00055 -0.00086 -0.00066 0.00090 0.00059 0.00079 -0.00001 -0.00009 -0.00018 -0.00177 -0.00185 -0.00194 -0.00083 -0.00071 -0.00095 0.00063 0.00075 0.00051 -0.00028 -0.00005 -0.00009 -0.00042 -0.00019 -0.00023 -0.00006 0.00018 0.00014 0.00023 0.00029 0.00025 -0.00018 -0.00011 -0.00015 0.00030 0.00036 0.00032 0.00058 0.00043 0.00061 0.00052 0.00038 0.00056 0.00001 -0.00013 0.00005 -0.00017 -0.00009 -0.00018 0.00001 0.00010 0.00001 0.00034 0.00043 0.00034 0.00020 -0.00001 -0.00014 0.00005 -0.00016 -0.00029 -0.00003 -0.00024 -0.00037 0.00034 0.00004 0.00007 0.00039 0.00010 0.00012 0.00013 -0.00017 -0.00014 -0.00008 0.00014 0.00011 0.00029 0.00051 0.00048 -0.00026 -0.00004 -0.00007 0.00096 0.00134 0.00089 0.00091 0.00129 0.00084 0.00123 0.00161 0.00116 -0.00050 -0.00002 -0.00023 -0.00025 0.00023 0.00002 -0.00043 0.00005 -0.00016 2.79351 1.87326 2.80278 2.79012 2.79084 2.95627 2.94368 2.94068 2.08068 2.94054 2.94094 2.95096 2.08659 2.95572 2.90950 2.09191 2.08805 2.08683 2.10142 2.97325 2.08888 2.08391 2.09181 2.08763 2.12275 2.09369 2.08450 2.11745 2.08788 2.08836 2.11784 2.08846 1.89749 1.97864 1.94945 1.94812 1.75792 1.92472 1.97482 1.76626 2.03705 1.98112 1.77095 1.78334 2.04296 1.87097 1.98157 1.98915 1.79935 2.04119 1.88772 1.97654 1.83751 1.90808 1.64374 1.97734 1.97991 1.97750 1.96324 1.91155 1.97398 1.86916 1.91046 1.80534 1.93602 1.96696 1.79762 1.91834 1.96176 1.93732 1.97995 1.86939 1.80056 1.95023 1.93351 1.96453 1.94423 1.87198 1.98262 1.94725 1.87040 1.88849 1.91360 1.85733 1.92793 1.97435 1.90841 1.88349 1.88050 1.88640 1.91493 1.97997 1.91534 1.88235 1.88554 1.88309 -1.13881 -3.11624 1.02944 -1.11583 1.02448 3.05109 2.94824 -1.19464 0.83197 1.05576 -1.05762 3.12238 -3.00761 1.16220 -0.94099 -3.06000 1.11680 -0.99083 0.98766 -1.11872 3.05684 -0.64201 -2.82285 1.29821 1.21329 -0.96754 -3.12967 -2.82976 1.27259 -0.88954 0.98910 3.04161 -1.04806 -0.99001 1.06250 -3.02717 3.13415 -1.09652 1.09699 -1.18769 3.02998 0.94969 0.66204 -1.40348 2.79942 2.85881 0.79329 -1.28700 -0.97643 -3.02880 1.07453 0.95454 -1.09783 3.00550 3.14023 1.08786 -1.09200 -1.41548 0.60036 2.71348 3.00466 -1.26269 0.85043 0.79201 2.80786 -1.36221 -0.56940 -2.68404 1.51290 1.28488 -0.82975 -2.91600 -2.79014 1.37841 -0.70784 2.11546 0.02623 -2.06584 -1.94541 2.24854 0.15647 0.13833 -1.95091 2.24021 -0.96995 3.14087 1.12197 -3.05866 1.05216 -0.96674 1.18178 -0.99058 -3.00949 -0.05660 2.04830 -2.13148 1.99558 -2.18270 -0.07930 -2.18172 -0.07682 2.02658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000027 0.005424 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.626536e-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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 7 25 10 11 12 5 6 8 13 6 7 9 14 7 10 15 16 17 18 9 19 20 21 22 23 24 26 27 28 29 30 31 1.4785 0.9913 1.483 1.4762 1.4765 1.5643 1.5578 1.556 1.1011 1.556 1.5562 1.5617 1.1042 1.5641 1.5397 1.107 1.1049 1.1043 1.112 1.5735 1.1054 1.1028 1.1069 1.1047 1.1233 1.108 1.1031 1.1205 1.1049 1.1052 1.1208 1.1052 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 10 10 11 5 5 5 6 6 8 6 6 6 7 7 9 3 3 3 7 7 10 3 3 3 4 4 16 1 1 1 4 4 5 3 3 3 9 9 19 4 4 4 8 8 21 2 2 2 5 5 23 2 2 2 26 26 27 2 2 2 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 25 11 12 12 6 8 13 8 13 13 7 9 14 9 14 14 7 10 15 10 15 15 4 16 17 16 17 17 4 5 18 5 18 18 9 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 108.7172 113.389 111.7459 111.6354 100.7267 110.2512 113.137 101.2117 116.7276 113.518 101.4694 102.1716 117.052 107.1901 113.5584 113.9591 103.0943 116.9231 108.1516 113.2727 105.2743 109.343 94.1859 113.2963 113.438 113.2952 112.4842 109.5249 113.1078 107.0997 109.4463 103.4437 110.9186 112.7052 102.9963 109.9014 112.4059 110.9974 113.4391 107.1199 103.1635 111.7196 110.7916 112.5542 111.4058 107.2634 113.6067 111.5792 107.1706 108.2044 109.6279 106.4009 110.4671 113.1313 109.348 107.9052 107.7481 108.0718 109.7367 113.46 109.7345 107.8368 108.0333 107.8769 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 25 25 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 6 6 6 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 6 6 6 13 13 13 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 7 7 7 14 14 14 3 3 3 10 10 10 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 19 19 19 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 4 5 18 5 23 24 5 23 24 26 27 28 26 27 28 29 30 31 29 30 31 7 10 15 7 10 15 7 10 15 4 16 17 4 16 17 4 16 17 9 19 20 9 19 20 9 19 20 3 16 17 3 16 17 3 16 17 1 5 18 1 5 18 1 5 18 8 21 22 8 21 22 8 21 22 1 4 18 1 4 18 1 4 18 2 23 24 2 23 24 2 23 24 4 21 22 4 21 22 4 21 -65.0593 -178.3706 59.1573 -63.9009 58.7477 174.8523 168.8701 -68.4814 47.6232 60.4913 -60.592 178.9094 -172.2218 66.6949 -53.8037 -175.278 64.0282 -56.7155 56.5525 -64.1413 175.115 -36.7686 -161.7347 74.3867 69.5407 -55.4254 -179.304 -162.1299 72.9039 -50.9747 56.6584 174.2547 -60.0637 -56.7134 60.8829 -173.4355 179.5568 -62.8469 62.8346 -68.0825 173.5805 54.3784 37.9021 -80.4349 160.363 163.7967 45.4597 -73.7424 -55.9352 -173.5323 61.5761 54.6906 -62.9066 172.2018 179.9025 62.3053 -62.5863 -81.1125 34.3987 155.479 172.1514 -72.3374 48.7428 45.3808 160.892 -78.0278 -32.6438 -153.7866 86.6791 73.5958 -47.547 -167.0813 -159.8707 78.9865 -40.5478 121.2117 1.4946 -118.3704 -111.4801 128.8028 8.9377 7.9406 -111.7765 128.3585 -55.629 179.882 64.2331 -175.3003 60.2107 -55.4382 67.6404 -56.8487 -172.4975 -3.2143 117.3602 -122.1116 114.3525 -125.073 -4.5448 -124.9791 -4.4045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:11,12,8,9,6,10,3,4,5,7,2,1/E:(1,2)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s1s4s5;s3;s4s8;s2s5;s2;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.590881 0.000000 3.419751 3.119952 0.000000 2.489640 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13230 0.85947 0.94271 0.90302 1.09946 1.06885 1.29462 0.32429 0.32942 0.50007 1.15954 0.83076 0.84257 0.76577 0.91454 1.04274 1.00858 0.10493 0.22082 0.19723 1.17438 0.81408 0.72555 0.57816 0.86512 0.85592 0.88016 0.06645 0.01651 0.16403 1.17437 0.81407 0.72733 0.57667 0.89179 0.86661 0.84879 0.18978 0.11536 0.01639 1.17434 0.81399 0.72557 0.58194 0.85662 0.88819 0.87299 0.00301 0.07872 0.06517 1.17431 0.81415 0.72346 0.64311 0.86640 0.91575 0.87549 0.12460 0.25705 0.12162 1.17447 0.81400 0.74077 0.59889 0.89271 0.73316 0.91312 0.08069 0.04091 0.17381 1.17429 0.81422 0.72292 0.63070 0.88158 0.89911 0.88009 0.14644 0.19126 0.14649 1.17430 0.81423 0.72344 0.62053 0.88703 0.86864 0.90397 0.17129 0.12709 0.18439 1.17436 0.81410 0.72875 0.68664 0.82992 0.92686 0.86682 0.07252 0.23647 0.13593 1.17428 0.81431 0.73438 0.68924 0.92840 0.85524 0.89709 0.20803 0.14949 0.17884 1.17430 0.81430 0.73577 0.67962 0.86736 0.91534 0.89490 0.16352 0.19759 0.18604 0.51971 0.22413 0.52276 0.23673 0.50974 0.22958 0.51896 0.25439 0.51644 0.24474 0.52315 0.27165 0.51836 0.25281 0.51918 0.27373 0.51877 0.27221 0.51780 0.25533 0.51454 0.27890 0.51545 0.28041 0.49790 0.17497 0.51538 0.25349 0.51574 0.28601 0.51482 0.26195 0.51469 0.26382 0.51642 0.28708 0.51549 0.25816 -0.6984 0.3566 1.1358 1.3802 -66.5585 -77.9324 -74.3267 0.9892 -0.3641 -0.2082 6.3807 -4.9932 -1.3875 0.9892 -0.3641 -0.2082 -15.8731 4.8788 0.2411 -14.1021 -15.2738 1.8366 -3.0273 -2.7346 2.8673 6.5076 -1930.9494 -717.1764 -386.9268 76.9043 -8.2999 54.3079 -42.2690 4.9500 -30.6159 -410.7238 -403.8303 -181.1329 -16.5534 2.1092 11.1961 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,8,9,6,10,3,4,5,7,2,1/E:(1,2)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s1s4s5;s3;s4s8;s2s5;s2;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.743659 0.000000 3.476757 3.119019 0.000000 2.532531 4.783136 2.280702 0.000000 2.447925 2.529575 1.564341 2.449508 0.000000 3.084819 4.565222 1.557770 1.555989 2.404357 0.000000 1.478487 3.921015 2.449964 1.556214 1.564122 2.409540 0.000000 4.351857 3.620417 1.555999 2.456452 2.559955 2.406316 2.989232 0.000000 3.852849 4.675502 2.449159 1.561700 2.972197 2.425838 2.509432 1.573532 0.000000 3.501223 1.483045 2.645535 3.660166 1.539656 3.837626 2.592302 3.095410 3.697832 0.000000 4.949573 1.476171 3.718197 5.473964 3.058881 4.986924 4.522757 4.655279 5.700343 2.473181 0.000000 5.911276 1.476509 4.416917 5.925590 3.830513 5.895034 5.027242 4.547531 5.567229 2.449909 2.442617 0.000000 4.283020 3.004663 1.101063 3.334872 2.238996 2.276358 3.436720 2.236241 3.444110 3.057910 3.344992 4.330249 0.000000 2.754116 5.841984 3.339672 1.104188 3.438565 2.281034 2.239336 3.446517 2.249145 4.644797 6.482313 6.965118 4.350257 0.000000 2.322586 2.847594 2.179802 3.089993 1.106984 2.723721 2.141066 3.507155 3.930183 2.173708 2.805590 4.241351 2.504923 3.934571 0.000000 4.111260 5.353689 2.238083 2.236483 3.423712 1.104947 3.425348 2.670146 2.709609 4.765182 5.806679 6.640062 2.699265 2.700942 3.764182 0.000000 2.783712 4.886719 2.239340 2.225951 2.659027 1.104312 2.668245 3.422974 3.432656 4.190978 5.000299 6.306782 2.700927 2.690181 2.518975 1.804451 0.000000 2.125354 4.101467 3.220425 2.212245 2.241804 3.377265 1.111986 3.337288 2.663108 2.637215 4.912295 4.932815 4.222388 2.720500 2.961981 4.303329 3.761218 0.000000 5.274077 4.357096 2.194086 3.174670 3.519303 2.807731 3.985377 1.105396 2.223607 4.085422 5.316325 5.232883 2.500447 4.033555 4.344885 2.631237 3.843600 4.398295 0.000000 4.826265 3.092371 2.223812 3.272126 2.791024 3.391713 3.406932 1.102773 2.252240 2.726892 4.356935 3.728161 2.705184 4.275747 3.807029 3.757976 4.324833 3.485607 1.776426 0.000000 4.044544 4.761229 3.206491 2.223434 3.302492 3.385962 2.667380 2.244426 1.106931 3.649135 5.927007 5.424353 4.211902 2.744867 4.338097 3.796859 4.299815 2.340374 3.009091 2.438033 0.000000 4.692127 5.671189 3.229188 2.210007 4.001863 2.899175 3.477975 2.228289 1.104720 4.780448 6.689241 6.534684 4.107489 2.504357 4.895285 2.766682 3.925573 3.644257 2.374222 2.971864 1.780870 0.000000 3.365006 2.164879 3.579841 4.194174 2.170952 4.548687 2.823611 4.107412 4.443085 1.123324 2.760359 2.808983 4.029094 5.037408 2.470997 5.566503 4.727054 2.669439 5.143256 3.762898 4.241511 5.547474 0.000000 3.987748 2.096966 2.938415 3.647864 2.178131 4.109262 2.802218 2.795225 3.270908 1.107989 3.399238 2.569187 3.504470 4.603370 3.087569 4.924181 4.691319 2.511118 3.799267 2.172194 2.974803 4.315583 1.786717 0.000000 0.991308 5.635861 4.217436 2.755403 3.318787 3.591757 2.027129 4.897722 4.096260 4.311045 5.917890 6.733249 5.105872 2.586283 3.305579 4.500593 3.328508 2.380452 5.792830 5.415167 4.191749 4.802921 4.119071 4.638012 0.000000 4.475129 2.129476 3.221266 5.008625 2.724724 4.296908 4.193147 4.441296 5.446931 2.746014 1.103094 3.398918 2.752426 5.974350 2.198360 5.093521 4.154618 4.813746 5.040836 4.409168 5.851789 6.381609 3.128518 3.757232 5.466003 0.000000 4.943779 2.175849 4.488097 5.936159 3.495631 5.617770 4.756846 5.451783 6.302424 2.795120 1.120550 2.807458 4.276448 6.865953 3.095520 6.539900 5.512620 5.039424 6.224839 5.138911 6.412127 7.348402 2.611014 3.763824 5.876274 1.797913 0.000000 6.024294 2.116740 4.436872 6.389127 4.041282 5.769668 5.554207 5.280633 6.492887 3.418578 1.104892 2.641307 3.848697 7.427652 3.812580 6.474239 5.808830 5.946208 5.784074 4.910159 6.754073 7.424492 3.770932 4.205416 6.999102 1.783441 1.801263 0.000000 6.818147 2.122168 5.006261 6.757005 4.633605 6.535615 5.957211 5.165489 6.360078 3.404684 2.668831 1.105173 4.692148 7.829157 4.940004 7.192420 6.926928 5.959997 5.681479 4.353629 6.312538 7.266298 3.819064 3.581960 7.684222 3.647535 3.142879 2.386514 0.000000 6.027712 2.180338 5.160345 6.428183 4.277538 6.541111 5.318378 5.374070 6.200587 2.797450 2.791993 1.120789 5.173580 7.402631 4.574878 7.386617 6.856142 5.097254 6.166204 4.582514 5.934479 7.223734 2.695033 2.979119 6.808976 3.825393 2.695244 3.076211 1.799000 0.000000 6.137105 2.122133 4.485649 5.803760 4.052363 5.948645 5.056427 4.233332 5.179899 2.676323 3.397117 1.105163 4.547308 6.820915 4.705402 6.615935 6.528419 4.807202 4.887258 3.252392 4.905311 6.078997 3.160627 2.312655 6.869862 4.228363 3.823822 3.640190 1.788577 1.799450 0.000000 1.4766679 0.6247331 0.5432609 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5881 LenP2D= 20290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.52D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.416498485424 -521.481967470646 -0.065468985222 -521.686872327491 -0.204904856845 -521.688652116219 -0.001779788728 -521.691850621324 -0.003198505105 -521.691924482180 -0.000073860857 -521.691933023724 -0.000008541544 -521.691995758848 -0.000062735124 -521.691996099910 -0.000000341062 -521.691996100068 -0.000000000157 -521.691996153997 -0.000000053929 -521.691996154712 -0.000000000716 -521.691996154816 -0.000000000104 -521.691996154800 0.000000000016 -521.691996155 14 5.192397062823e+02 -2.782773942608e+03 9.577102618203e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.74779348e-01 1.40283400e-01 4.46846907e-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 8 7 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 0.008138348 -0.020473847 -0.014120397 0.008306704 -0.009454658 0.015215486 -0.001447768 -0.000646555 -0.003494302 0.007969999 0.003827709 0.000684718 0.000679102 0.004989980 0.005367297 0.003998998 -0.001037314 0.002860377 -0.002846049 0.003781210 -0.008060731 0.006090939 0.002958624 -0.002648115 -0.006161526 -0.001065207 0.001324770 0.000532404 0.007986553 -0.008570464 -0.008365649 0.012595224 -0.009078329 -0.006512207 0.009009631 -0.013341387 0.001935070 0.001033845 -0.001713387 -0.006062103 -0.003588588 0.003047019 -0.006008351 0.004185487 0.007876305 -0.003776455 0.006159402 -0.000123049 0.001893420 -0.004896385 -0.001404016 0.001128937 0.007506435 0.005436038 -0.000824897 0.002547487 -0.002327637 0.000878890 0.002395404 0.000270481 0.000402277 -0.002244089 0.004824031 -0.002607632 0.001782417 -0.000790025 0.003282993 -0.004030680 0.001242981 0.003247121 -0.003746335 -0.003047544 -0.014768893 -0.005470192 0.005607458 0.001506766 -0.000730835 -0.000170235 0.003322984 -0.006524229 0.008611453 0.002499254 0.000659381 -0.001039774 0.002417129 -0.000114308 -0.001307142 0.002517668 -0.008624196 0.006759475 -0.001367471 0.001228632 0.002108646 0.020473847 0.005875286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.699089373136 -521.699118355930 -0.000028982794 -521.699117397821 0.000000958109 -521.699119066247 -0.000001668426 -521.699119074976 -0.000000008729 -521.699119080490 -0.000000005514 -521.699119080603 -0.000000000113 -521.699119080610 -0.000000000008 -521.699119081 8 5.189764509680e+02 -2.777902288716e+03 9.554093457176e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 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 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 -18.750532 -13.982119 -9.939183 -9.909437 -9.904650 -9.902209 -9.894733 -9.888344 -9.887612 -9.887503 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13238 0.85940 0.94747 0.91776 1.14159 1.04164 1.24627 0.37126 0.33394 0.46638 1.15940 0.83093 0.83246 0.73220 0.92598 1.12546 0.95714 0.10132 0.29706 0.11430 1.17438 0.81409 0.72509 0.58143 0.86368 0.85147 0.88228 0.06381 0.00763 0.18154 1.17439 0.81408 0.72689 0.57212 0.89174 0.85938 0.84881 0.19711 0.09232 0.01523 1.17433 0.81400 0.72419 0.58594 0.85414 0.89512 0.87253 0.00300 0.07874 0.06852 1.17432 0.81416 0.72307 0.64806 0.86102 0.91809 0.87054 0.11659 0.26304 0.11747 1.17450 0.81398 0.73805 0.60929 0.88706 0.71947 0.91408 0.07388 0.03788 0.19372 1.17431 0.81422 0.72256 0.63921 0.88247 0.89072 0.87573 0.15945 0.16679 0.15330 1.17433 0.81424 0.72239 0.63117 0.88207 0.86490 0.89690 0.17203 0.13114 0.18451 1.17435 0.81412 0.72943 0.67341 0.83226 0.91573 0.87620 0.07295 0.24031 0.14359 1.17429 0.81434 0.73332 0.69240 0.92856 0.88304 0.86491 0.21021 0.17687 0.15155 1.17431 0.81432 0.73484 0.68117 0.86392 0.92247 0.88475 0.15706 0.20335 0.17631 0.51832 0.24048 0.51820 0.24639 0.51443 0.21912 0.51512 0.26261 0.51341 0.24815 0.51935 0.28652 0.51623 0.26520 0.51680 0.25759 0.51537 0.28027 0.51576 0.26016 0.51030 0.28890 0.51743 0.27515 0.49038 0.18191 0.51545 0.24845 0.50836 0.30141 0.51334 0.27074 0.51335 0.26617 0.50878 0.30460 0.51402 0.26442 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 O N 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 -0.458086 -0.076242 -0.145400 -0.192067 -0.070500 -0.506354 -0.161920 -0.478768 -0.473679 -0.472352 -0.629494 -0.612489 0.241204 0.235417 0.266444 0.222267 0.238438 0.194132 0.218567 0.225608 0.204354 0.224082 0.200797 0.207417 0.327708 0.236103 0.190231 0.215925 0.220473 0.186625 0.221556 0.00000 -1.80041205e-01 1.55961565e-01 4.88737428e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4576 0.3964 1.2422 1.3819 -67.6479 -78.8159 -73.2232 0.7031 -2.1569 -1.5836 5.5811 -5.5869 0.0058 0.7031 -2.1569 -1.5836 -13.5631 4.1012 -0.2901 -13.8373 -11.1381 4.4390 -3.0673 -2.5394 6.0758 9.7777 -1922.0770 -703.6456 -420.8307 58.1943 -33.4940 27.2367 -36.0461 -10.4615 -12.4010 -411.0497 -403.8542 -179.8942 -22.2071 -12.2199 10.3653 0 -521.6991191 8.769E-9 5.633E-5 4.1494024,-4.1537044,0.004302,0.5227692,-1.6036157,-1.1773654 C01 [X(C10H19N1O1)] -0.1800412 0.1559616 0.4887374 @ 0.000062938 0.000098276 -0.000062282 -0.000127314 0.000084959 -0.000116720 0.000001315 -0.000107494 -0.000005191 0.000042357 0.000126477 0.000003077 0.000036863 0.000083527 0.000015940 -0.000015213 0.000005404 -0.000060128 -0.000028911 -0.000141267 -0.000003378 -0.000065678 0.000068940 0.000004564 0.000047060 -0.000092149 -0.000002355 -0.000102690 -0.000058990 0.000126175 0.000046508 -0.000103541 -0.000172614 0.000124894 0.000077399 0.000186421 -0.000011671 0.000004564 0.000002614 -0.000001039 -0.000020133 0.000023308 0.000004996 -0.000022144 -0.000011974 0.000004734 0.000010764 0.000007100 0.000006674 0.000002044 0.000007049 0.000009965 0.000032240 0.000044392 0.000003645 0.000009095 0.000013695 0.000002221 0.000022234 -0.000005881 0.000007935 0.000035397 0.000006890 0.000004230 0.000019442 -0.000013945 0.000018917 -0.000021141 -0.000030925 0.000030614 -0.000013287 -0.000032964 -0.000030195 0.000005297 0.000083893 0.000006087 -0.000000678 0.000015990 -0.000002116 -0.000021463 0.000034150 -0.000030906 -0.000017124 -0.000000813 -0.000048467 -0.000034647 -0.000019399 -0.000011016 -0.000033028 -0.000026210 0.000013263 0.000001023 -0.000010478 150.11309999999997 AuxInfo=1/0/N:11,12,8,9,6,10,3,4,5,7,2,1/E:(1,2)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s1s4s5;s3;s4s8;s2s5;s2;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000256816 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,8,9,6,10,3,4,5,7,2,1/E:(1,2)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s1s4s5;s3;s4s8;s2s5;s2;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1308.inp" -scrdir="/scratch/" chk=000256816-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 000256816 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000422 0.000116 0.009377 0.003305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.203379e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 781.8174046749 158 364 158 47 47 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 31 31 31 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,8,9,6,10,3,4,5,7,2,1/E:(1,2)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s1s4s5;s3;s4s8;s2s5;s2;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.743658 0.000000 3.476758 3.119018 0.000000 2.532531 4.783135 2.280702 0.000000 2.447924 2.529575 1.564341 2.449508 0.000000 3.084818 4.565221 1.557770 1.555989 2.404356 0.000000 1.478486 3.921015 2.449965 1.556213 1.564123 2.409539 0.000000 4.351856 3.620416 1.555999 2.456452 2.559955 2.406316 2.989232 0.000000 3.852849 4.675501 2.449159 1.561700 2.972196 2.425838 2.509432 1.573532 0.000000 3.501222 1.483045 2.645536 3.660166 1.539656 3.837626 2.592302 3.095409 3.697831 0.000000 4.949573 1.476171 3.718197 5.473964 3.058881 4.986924 4.522757 4.655279 5.700342 2.473182 0.000000 5.911276 1.476510 4.416917 5.925590 3.830514 5.895034 5.027243 4.547531 5.567229 2.449909 2.442617 0.000000 4.283019 3.004663 1.101062 3.334872 2.238996 2.276358 3.436720 2.236240 3.444109 3.057910 3.344992 4.330249 0.000000 2.754116 5.841983 3.339672 1.104188 3.438564 2.281033 2.239335 3.446517 2.249145 4.644797 6.482313 6.965118 4.350256 0.000000 2.322586 2.847593 2.179802 3.089993 1.106984 2.723720 2.141067 3.507154 3.930183 2.173708 2.805590 4.241351 2.504923 3.934571 0.000000 4.111260 5.353688 2.238083 2.236484 3.423712 1.104948 3.425348 2.670146 2.709609 4.765182 5.806679 6.640063 2.699264 2.700942 3.764182 0.000000 2.783713 4.886718 2.239340 2.225952 2.659027 1.104312 2.668245 3.422974 3.432656 4.190978 5.000300 6.306782 2.700927 2.690181 2.518975 1.804451 0.000000 2.125354 4.101467 3.220426 2.212245 2.241804 3.377265 1.111986 3.337288 2.663108 2.637215 4.912296 4.932815 4.222388 2.720500 2.961981 4.303329 3.761219 0.000000 5.274077 4.357096 2.194086 3.174670 3.519302 2.807731 3.985377 1.105396 2.223606 4.085421 5.316325 5.232884 2.500446 4.033554 4.344884 2.631237 3.843599 4.398295 0.000000 4.826264 3.092371 2.223811 3.272126 2.791024 3.391713 3.406933 1.102773 2.252240 2.726891 4.356935 3.728162 2.705183 4.275747 3.807029 3.757976 4.324833 3.485608 1.776426 0.000000 4.044544 4.761229 3.206491 2.223434 3.302492 3.385962 2.667380 2.244427 1.106930 3.649135 5.927007 5.424354 4.211902 2.744867 4.338097 3.796859 4.299815 2.340375 3.009091 2.438033 0.000000 4.692126 5.671189 3.229189 2.210007 4.001863 2.899175 3.477975 2.228290 1.104720 4.780448 6.689242 6.534684 4.107488 2.504357 4.895285 2.766682 3.925573 3.644257 2.374222 2.971864 1.780869 0.000000 3.365006 2.164878 3.579840 4.194173 2.170952 4.548686 2.823612 4.107412 4.443085 1.123324 2.760358 2.808983 4.029093 5.037407 2.470996 5.566503 4.727054 2.669439 5.143255 3.762898 4.241511 5.547473 0.000000 3.987748 2.096966 2.938416 3.647864 2.178131 4.109262 2.802218 2.795225 3.270908 1.107989 3.399238 2.569187 3.504470 4.603370 3.087568 4.924181 4.691319 2.511119 3.799267 2.172194 2.974804 4.315583 1.786717 0.000000 0.991309 5.635860 4.217436 2.755403 3.318787 3.591757 2.027129 4.897722 4.096260 4.311045 5.917890 6.733249 5.105872 2.586284 3.305579 4.500593 3.328508 2.380452 5.792829 5.415167 4.191749 4.802921 4.119071 4.638012 0.000000 4.475128 2.129476 3.221266 5.008625 2.724724 4.296908 4.193147 4.441296 5.446930 2.746014 1.103094 3.398918 2.752427 5.974349 2.198360 5.093521 4.154618 4.813745 5.040836 4.409167 5.851789 6.381608 3.128517 3.757232 5.466002 0.000000 4.943778 2.175849 4.488097 5.936159 3.495631 5.617770 4.756846 5.451783 6.302423 2.795121 1.120549 2.807458 4.276447 6.865952 3.095520 6.539900 5.512619 5.039424 6.224839 5.138910 6.412127 7.348402 2.611014 3.763824 5.876274 1.797912 0.000000 6.024294 2.116740 4.436871 6.389127 4.041282 5.769668 5.554208 5.280632 6.492887 3.418579 1.104891 2.641307 3.848697 7.427651 3.812580 6.474239 5.808830 5.946208 5.784074 4.910159 6.754073 7.424492 3.770932 4.205415 6.999102 1.783441 1.801262 0.000000 6.818147 2.122168 5.006261 6.757004 4.633605 6.535615 5.957211 5.165489 6.360077 3.404683 2.668831 1.105173 4.692148 7.829156 4.940003 7.192420 6.926928 5.959997 5.681480 4.353629 6.312538 7.266298 3.819063 3.581960 7.684222 3.647535 3.142879 2.386514 0.000000 6.027711 2.180338 5.160345 6.428182 4.277538 6.541110 5.318378 5.374070 6.200587 2.797450 2.791993 1.120789 5.173581 7.402631 4.574877 7.386617 6.856142 5.097254 6.166204 4.582514 5.934479 7.223733 2.695033 2.979118 6.808976 3.825393 2.695244 3.076211 1.799000 0.000000 6.137105 2.122134 4.485650 5.803760 4.052363 5.948646 5.056428 4.233332 5.179899 2.676324 3.397117 1.105163 4.547309 6.820915 4.705402 6.615935 6.528419 4.807203 4.887259 3.252392 4.905311 6.078997 3.160627 2.312655 6.869863 4.228363 3.823822 3.640190 1.788577 1.799451 0.000000 C10H19NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,8,9,6,10,3,4,5,7,2,1/E:(1,2)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s1s4s5;s3;s4s8;s2s5;s2;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4766680 0.6247331 0.5432609 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= 6105 NPrTT= 30199 LenC2= 5881 LenP2D= 20290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.52D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.431126255393 -521.491530091226 -0.060403835833 -521.693376615071 -0.201846523845 -521.695393496928 -0.002016881857 -521.699140922665 -0.003747425737 -521.699242963894 -0.000102041228 -521.699251019701 -0.000008055807 -521.699206077269 0.000044942432 -521.699206549337 -0.000000472068 -521.699206511378 0.000000037959 -521.699206605403 -0.000000094025 -521.699206606124 -0.000000000722 -521.699206606285 -0.000000000160 -521.699206606288 -0.000000000003 -521.699206606284 0.000000000004 -521.699206606 15 5.189759591074e+02 -2.777901761799e+03 9.554091914100e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 402653184 MDV= 323661876 LenX= 323661876 LenY= 323636471 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914376. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.43D-15 1.04D-09 XBig12= 9.90D+01 1.40D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 8.06D+00 3.87D-01. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 1.76D-02 1.51D-02. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 3.71D-06 1.60D-04. 40 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 1.53D-10 1.20D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 5.91D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 415 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.870 -1.690 108.108 1.419 0.702 101.093 179.546 -3.994 177.596 3.707 1.947 170.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1404.700S 2018-02-23T17:18:19.000+01:00 -18.75054 -13.98215 -9.93918 -9.90944 -9.90466 -9.90222 -9.89473 -9.88834 -9.88761 -9.88751 -9.88026 -9.87918 -0.91627 -0.82836 -0.78119 -0.67883 -0.64392 -0.63168 -0.62808 -0.59569 -0.53376 -0.51330 -0.49764 -0.46448 -0.44934 -0.43361 -0.42277 -0.40968 -0.40101 -0.38465 -0.36887 -0.35482 -0.33859 -0.33114 -0.32432 -0.31780 -0.31050 -0.30064 -0.29901 -0.29499 -0.28493 -0.27503 -0.26123 -0.25697 -0.25135 -0.20817 -0.15341 0.04796 0.07279 0.08617 0.10122 0.10476 0.10817 0.11422 0.11773 0.12367 0.12970 0.13648 0.14617 0.14758 0.15365 0.16416 0.16851 0.17437 0.18639 0.18675 0.19323 0.19475 0.20181 0.20659 0.21417 0.21956 0.22668 0.23732 0.24038 0.25196 0.26698 0.27413 0.27855 0.29166 0.30181 0.31590 0.32379 0.33060 0.34112 0.34749 0.35304 0.36066 0.37685 0.38890 0.40224 0.41115 0.42469 0.43661 0.44506 0.45421 0.45574 0.46338 0.47754 0.49175 0.49772 0.51888 0.53044 0.54429 0.56340 0.57855 0.60229 0.64798 0.66826 0.67788 0.74955 0.78073 0.81107 0.83123 0.86917 0.88274 0.93352 0.93736 0.95028 0.96191 0.98018 0.98577 1.03181 1.03887 1.04594 1.05255 1.07149 1.09080 1.10352 1.10551 1.13287 1.14707 1.15732 1.18607 1.20416 1.21759 1.23730 1.25246 1.26918 1.30173 1.33096 1.40588 1.46676 1.50672 1.57674 1.77998 22.46513 22.53748 22.59002 22.59814 22.60823 22.64159 22.67052 22.68472 22.69231 22.71213 31.54161 41.55543 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 O N 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 -0.458070 -0.076375 -0.145585 -0.192101 -0.070608 -0.506386 -0.161973 -0.478718 -0.473694 -0.472193 -0.629428 -0.612547 0.241287 0.235436 0.266501 0.222268 0.238467 0.194188 0.218565 0.225622 0.204395 0.224078 0.200775 0.207372 0.327709 0.236121 0.190255 0.215908 0.220500 0.186647 0.221585 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.130361 -0.076375 0.095701 0.043335 0.195893 -0.045651 0.032214 -0.034532 -0.045222 -0.064046 0.012856 0.016186 0.00000 -1.76425202e-01 -1.95090461e-01 -4.75845042e-01 1.26870320e+02 -1.69001735e+00 1.08108364e+02 1.41852870e+00 7.02171990e-01 1.01093049e+02 -21.2255 -2.4710 0.0007 0.0008 0.0008 21.7582 45.8171 61.3140 96.6932 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.3629 61.3027 96.6460 136.5887 202.4728 229.6507 240.3380 267.3509 288.6849 317.6873 329.0773 360.7943 366.9617 402.0429 449.0496 473.9369 542.8849 627.2963 742.8890 752.0532 794.7834 807.1568 815.3661 884.0413 893.8756 915.4182 930.8846 947.4942 962.0969 972.0533 998.8257 1021.2954 1029.7269 1035.7366 1053.1741 1067.2404 1085.9123 1097.2413 1120.6755 1129.0977 1131.4829 1154.2490 1169.2518 1183.9116 1209.4059 1217.3855 1237.7359 1255.2437 1261.0994 1266.6345 1282.9166 1284.5791 1295.5562 1309.8863 1313.7152 1338.0531 1367.6396 1379.4058 1418.8277 1442.4098 1458.9918 1461.7716 1466.6368 1471.0820 1477.0176 1477.8613 1486.9274 1496.3023 2822.8023 2842.9248 2859.3382 2947.1202 2991.2659 2992.9536 3008.6701 3012.8920 3013.1637 3014.5562 3026.7313 3042.3525 3052.6193 3072.4869 3077.8288 3080.3234 3083.2049 3083.9397 3552.3981 2.7132 3.4674 2.6988 3.0582 1.9012 1.5617 1.1082 2.7759 2.0614 1.4031 1.9316 2.9171 1.9123 2.8348 2.1302 2.7383 3.0277 3.5593 3.6635 3.3729 1.6767 3.3888 2.3678 2.4559 2.3024 2.8909 2.4353 2.1015 2.0917 1.7813 1.5900 2.1478 1.9679 1.5360 1.9690 1.6084 1.3491 1.4688 1.3044 1.1729 1.3560 1.6241 1.6618 1.9106 1.5655 1.3359 1.5107 1.5284 1.6478 1.9560 1.5004 1.5301 1.4681 1.4438 1.5087 1.3893 1.3759 1.5167 1.1466 1.1540 1.0639 1.0725 1.0936 1.0650 1.0548 1.0781 1.0572 1.0892 1.0703 1.0574 1.0577 1.0860 1.0607 1.0830 1.0600 1.0710 1.0705 1.0821 1.0719 1.0920 1.0969 1.1010 1.1008 1.0930 1.1041 1.1003 1.0657 0.0033 0.0077 0.0149 0.0336 0.0459 0.0485 0.0377 0.1169 0.1012 0.0834 0.1232 0.2237 0.1517 0.2700 0.2531 0.3624 0.5258 0.8252 1.1912 1.1239 0.6240 1.3008 0.9275 1.1308 1.0839 1.4273 1.2434 1.1116 1.1408 0.9917 0.9346 1.3199 1.2294 0.9708 1.2867 1.0794 0.9373 1.0419 0.9652 0.8810 1.0228 1.2749 1.3386 1.5778 1.3491 1.1665 1.3636 1.4188 1.5440 1.8490 1.4550 1.4876 1.4519 1.4596 1.5341 1.4655 1.5163 1.7004 1.3599 1.4146 1.3343 1.3503 1.3860 1.3580 1.3558 1.3873 1.3771 1.4368 5.0247 5.0353 5.0950 5.5577 5.5919 5.7156 5.6536 5.7280 5.7263 5.7941 5.7858 5.9549 6.0225 6.1235 6.1440 6.1105 6.1841 6.1653 7.9238 0.5811 0.7622 1.3317 0.1963 0.5064 1.2625 0.3152 4.2316 9.0406 75.5580 61.1147 5.0959 2.2904 4.9065 1.8754 1.9084 5.2707 7.8522 2.4801 4.2394 0.7707 13.3495 19.2788 3.7487 1.9647 10.5241 0.5823 7.0464 25.9254 35.1587 13.0351 17.6025 21.1613 15.9921 5.2153 8.7758 3.4060 6.7389 12.8112 1.8436 10.2608 11.1547 1.4452 7.1350 24.6816 10.0407 2.3586 10.4981 5.6028 6.0023 9.1717 1.1622 9.8607 5.2136 9.8907 6.2086 4.4264 7.5354 2.8139 1.4005 10.2399 14.1756 12.7769 11.5880 9.7286 13.8630 11.8066 11.7235 58.2501 76.9304 238.8118 58.7880 48.5437 4.1780 39.5928 5.1758 49.9215 75.9841 40.3685 55.0679 37.6373 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