Gaussian 09 GINC-KIMIK2026 CBGUSER 000172457 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15589999999992 1 1 AuxInfo=1/0/N:16,13,14,15,11,12,9,10,4,7,8,3,6,5,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.1/rA:30O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s5;s2;s2;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6870.inp" -scrdir="/scratch/" chk=000172457.chk nprocshared=4 mem=7500MB #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 000172457 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 16 14 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 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 5 3 7 8 4 17 18 5 19 20 6 9 10 11 21 12 22 14 23 15 24 13 25 13 26 27 16 28 16 29 30 1.2482 1.4783 1.3314 1.3314 1.5243 1.0966 1.0965 1.5389 1.096 1.096 1.4541 1.395 1.395 1.3875 1.0831 1.3875 1.0831 1.3949 1.0854 1.395 1.0868 1.3917 1.0848 1.3916 1.0847 1.086 1.3948 1.0862 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 2 2 4 4 17 3 3 3 5 5 19 1 1 4 5 5 9 2 2 11 2 2 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 4 17 18 17 18 18 5 19 20 19 20 20 4 6 6 9 10 10 11 21 21 12 22 22 14 23 23 15 24 24 13 25 25 13 26 26 12 27 27 16 28 28 16 29 29 15 30 30 118.1564 118.1174 123.7262 109.3283 108.4596 108.4741 111.7407 111.7479 106.9726 113.2242 109.1453 108.9089 108.2978 108.3249 108.8571 119.2423 120.7872 119.9705 120.0016 120.0079 119.9905 119.3944 118.1237 122.4814 119.3949 118.1329 122.4716 120.0066 122.6034 117.3899 119.9958 121.4171 118.5872 118.7985 120.6029 120.5985 118.7994 120.5974 120.6031 119.8866 120.0524 120.061 120.0027 120.0355 119.9618 120.0054 120.0133 119.9813 119.999 120.0004 120.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 3 3 8 8 3 3 7 7 2 2 2 17 17 17 18 18 18 3 3 19 19 20 20 1 1 4 4 5 5 10 10 5 5 9 9 2 2 21 21 2 2 22 22 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 28 28 10 10 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 3 3 3 3 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 4 17 18 4 17 18 11 21 11 21 12 22 12 22 5 19 20 5 19 20 5 19 20 1 6 1 6 1 6 9 10 9 10 14 23 14 23 15 24 15 24 13 25 13 25 13 26 13 26 16 28 16 28 16 29 16 29 12 27 12 27 11 27 11 27 15 30 15 30 14 30 14 30 89.9954 -32.0714 -147.9199 -90.0567 147.8765 32.028 179.9458 -0.3148 0.0011 179.7404 -179.964 0.3258 -0.0193 -179.7295 -179.7511 59.5443 -59.1783 -59.6775 179.6179 60.8953 60.1525 -60.5521 -179.2747 -1.1267 178.8331 120.057 -59.9833 -122.0303 57.9295 179.9578 -0.0605 -0.0013 179.9804 179.996 0.065 0.0142 -179.9167 -179.9819 0.0045 -0.0001 179.9862 0.0117 179.9182 -179.7158 0.1907 0.0239 -179.9076 179.721 -0.2105 -0.0236 -179.9823 179.9109 -0.0478 -0.0046 179.9914 -179.9914 0.0047 -0.0062 179.9464 -179.9127 0.0398 -0.0114 -179.964 179.9201 -0.0324 0.0189 -179.9839 179.9776 -0.0252 -0.0048 179.998 179.9992 0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6849 LenP2D= 22739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.91D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00435 0.00635 0.01369 0.01809 0.01912 0.02127 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02195 0.02213 0.02226 0.02236 0.02315 0.02395 0.02429 0.02532 0.03300 0.04236 0.04528 0.05287 0.05388 0.08710 0.09008 0.12382 0.12730 0.13349 0.15695 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16012 0.16018 0.20184 0.21734 0.21969 0.22000 0.22016 0.22030 0.23235 0.23646 0.24827 0.24959 0.25098 0.26830 0.29084 0.29936 0.31826 0.34068 0.34081 0.34154 0.34237 0.35208 0.35256 0.35262 0.35278 0.35296 0.35406 0.35427 0.35532 0.35598 0.35623 0.39010 0.42215 0.42765 0.43499 0.43803 0.45685 0.46259 0.46596 0.47096 0.47201 0.49144 0.54073 0.58377 0.83439 RFO step: Lambda=-8.13284032D-08. 1 2 0.00114969 0.00000052 0.00000041 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.39737 2.84586 2.60055 2.60056 2.91284 2.08189 2.08181 2.92729 2.09201 2.09205 2.80566 2.69106 2.69240 2.64927 2.06390 2.64933 2.06388 2.66262 2.07094 2.65869 2.06889 2.67353 2.06426 2.67349 2.06428 2.06650 2.67541 2.06862 2.67723 2.06828 2.06944 2.08772 2.08859 2.10680 1.94681 1.89299 1.89319 1.93208 1.93249 1.86368 1.89348 1.94022 1.94017 1.91235 1.91212 1.86537 2.06166 2.14310 2.07842 2.13723 2.06182 2.08414 2.10520 2.03475 2.14319 2.10508 2.03482 2.14324 2.09742 2.10974 2.07603 2.09856 2.06876 2.11587 2.08502 2.07882 2.11932 2.08513 2.07875 2.11928 2.07914 2.10205 2.10198 2.09424 2.09620 2.09274 2.09412 2.09453 2.09454 2.09789 2.09157 2.09372 1.55821 -0.57407 -2.59205 -1.56994 2.58097 0.56299 -3.12764 0.02300 0.00036 -3.13218 3.12767 -0.02308 -0.00033 3.13211 -3.13745 1.04185 -1.03388 -1.02785 -3.13174 1.07572 1.03559 -1.06829 3.13916 0.00088 -3.14119 2.12196 -1.02011 -2.12000 1.02112 -3.13987 0.00169 0.00222 -3.13940 -3.14153 0.00032 0.00009 -3.14125 3.14139 -0.00023 -0.00023 3.14133 -0.00042 -3.13511 3.13155 -0.00315 0.00035 3.13511 -3.13151 0.00326 0.00008 -3.14152 3.14142 -0.00018 0.00020 -3.14146 -3.14136 0.00017 0.00043 -3.13566 3.13496 -0.00113 -0.00040 3.13569 -3.13500 0.00109 -0.00010 3.14154 3.14149 -0.00005 -0.00004 3.14150 -3.14156 -0.00002 -0.00001 -0.00012 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00004 0.00000 0.00005 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00009 0.00008 0.00009 0.00013 0.00012 0.00013 0.00004 0.00004 0.00004 0.00022 0.00025 0.00021 0.00025 0.00021 0.00024 0.00003 0.00000 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00038 -0.00001 -0.00003 0.00003 0.00006 0.00005 -0.00013 0.00000 0.00005 0.00002 0.00000 0.00001 0.00002 0.00001 0.00005 0.00001 0.00008 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00006 0.00001 0.00002 -0.00008 0.00005 0.00003 0.00001 0.00024 0.00013 -0.00009 -0.00007 -0.00021 -0.00026 0.00008 -0.00004 0.00022 -0.00017 0.00017 -0.00013 0.00007 0.00005 0.00008 -0.00004 -0.00004 0.00000 0.00005 -0.00005 0.00001 0.00006 -0.00006 0.00004 0.00011 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0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00009 0.00001 0.00002 -0.00011 0.00003 0.00008 -0.00008 0.00032 0.00020 -0.00010 -0.00006 -0.00028 -0.00012 0.00002 -0.00007 0.00019 -0.00022 0.00021 -0.00006 0.00006 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00009 -0.00008 -0.00001 0.00010 -0.00009 0.00003 0.00015 -0.00019 0.00001 0.00009 -0.00010 -0.00007 0.00013 -0.00006 -0.00007 0.00013 -0.00006 0.00008 -0.00004 -0.00004 -0.00004 0.00003 0.00001 0.00002 0.00008 -0.00010 -0.00001 0.00007 -0.00007 -0.00117 -0.00121 -0.00116 -0.00115 -0.00119 -0.00114 0.00006 0.00002 0.00004 -0.00001 -0.00007 0.00006 -0.00004 0.00008 0.00121 0.00105 0.00081 0.00150 0.00134 0.00110 0.00105 0.00089 0.00065 0.00005 0.00000 0.00012 0.00006 0.00035 0.00030 -0.00025 -0.00013 -0.00020 -0.00008 0.00013 0.00005 0.00001 -0.00007 -0.00006 -0.00009 0.00005 0.00003 -0.00005 0.00005 0.00000 0.00010 0.00006 -0.00001 -0.00008 -0.00015 -0.00006 -0.00005 0.00002 0.00003 -0.00005 -0.00003 -0.00003 -0.00001 0.00006 -0.00004 -0.00003 -0.00013 -0.00007 0.00003 0.00000 0.00010 0.00006 0.00002 0.00004 0.00001 0.00000 0.00004 -0.00002 0.00001 2.39735 2.84536 2.60052 2.60050 2.91288 2.08195 2.08187 2.92717 2.09201 2.09211 2.80562 2.69105 2.69243 2.64933 2.06390 2.64941 2.06387 2.66274 2.07095 2.65866 2.06891 2.67358 2.06426 2.67352 2.06428 2.06652 2.67541 2.06861 2.67732 2.06830 2.06946 2.08761 2.08862 2.10688 1.94674 1.89331 1.89339 1.93198 1.93243 1.86341 1.89335 1.94024 1.94009 1.91254 1.91190 1.86558 2.06161 2.14316 2.07842 2.13723 2.06183 2.08413 2.10519 2.03485 2.14311 2.10507 2.03493 2.14315 2.09746 2.10989 2.07584 2.09857 2.06885 2.11577 2.08496 2.07895 2.11926 2.08506 2.07888 2.11922 2.07922 2.10201 2.10194 2.09420 2.09623 2.09275 2.09414 2.09462 2.09443 2.09789 2.09165 2.09365 1.55704 -0.57528 -2.59321 -1.57108 2.57978 0.56185 -3.12758 0.02302 0.00040 -3.13219 3.12760 -0.02302 -0.00037 3.13220 -3.13624 1.04289 -1.03307 -1.02635 -3.13040 1.07682 1.03665 -1.06741 3.13981 0.00093 -3.14119 2.12208 -1.02004 -2.11964 1.02142 -3.14012 0.00156 0.00202 -3.13948 -3.14141 0.00036 0.00010 -3.14132 3.14133 -0.00032 -0.00018 3.14136 -0.00046 -3.13506 3.13155 -0.00305 0.00041 3.13510 -3.13159 0.00311 0.00002 -3.14157 3.14144 -0.00015 0.00015 -3.14149 -3.14139 0.00016 0.00049 -3.13570 3.13493 -0.00127 -0.00047 3.13573 -3.13500 0.00119 -0.00005 3.14156 3.14154 -0.00004 -0.00004 3.14154 -3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000016 0.003949 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.254844e-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 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 5 3 7 8 4 17 18 5 19 20 6 9 10 11 21 12 22 14 23 15 24 13 25 13 26 27 16 28 16 29 30 1.2686 1.506 1.3762 1.3762 1.5414 1.1017 1.1016 1.5491 1.107 1.1071 1.4847 1.424 1.4248 1.4019 1.0922 1.402 1.0922 1.409 1.0959 1.4069 1.0948 1.4148 1.0924 1.4148 1.0924 1.0935 1.4158 1.0947 1.4167 1.0945 1.0951 -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 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 3 3 7 2 2 2 4 4 17 3 3 3 5 5 19 1 1 4 5 5 9 2 2 11 2 2 12 6 6 14 6 6 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 4 17 18 17 18 18 5 19 20 19 20 20 4 6 6 9 10 10 11 21 21 12 22 22 14 23 23 15 24 24 13 25 25 13 26 26 12 27 27 16 28 28 16 29 29 15 30 30 119.6175 119.6674 120.7105 111.5443 108.4602 108.472 110.7002 110.7237 106.7812 108.4882 111.1664 111.1633 109.5697 109.5563 106.8777 118.1246 122.7904 119.085 122.454 118.1336 119.4124 120.6194 116.5828 122.7957 120.6121 116.5868 122.7989 120.1734 120.879 118.9475 120.2386 118.5311 121.2303 119.463 119.1074 121.4284 119.4691 119.1037 121.426 119.1259 120.4388 120.4345 119.9911 120.1036 119.9053 119.984 120.008 120.008 120.2004 119.8383 119.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 3 3 8 8 3 3 7 7 2 2 2 17 17 17 18 18 18 3 3 19 19 20 20 1 1 4 4 5 5 10 10 5 5 9 9 2 2 21 21 2 2 22 22 6 6 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 28 28 10 10 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 3 3 3 3 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 4 17 18 4 17 18 11 21 11 21 12 22 12 22 5 19 20 5 19 20 5 19 20 1 6 1 6 1 6 9 10 9 10 14 23 14 23 15 24 15 24 13 25 13 25 13 26 13 26 16 28 16 28 16 29 16 29 12 27 12 27 11 27 11 27 15 30 15 30 14 30 14 89.2787 -32.8917 -148.5134 -89.9507 147.8788 32.2571 -179.2005 1.3181 0.0207 -179.4607 179.2022 -1.3223 -0.0187 179.4569 -179.7625 59.6935 -59.237 -58.8913 -179.4353 61.6341 59.3352 -61.2088 179.8607 0.0503 -179.9769 121.5795 -58.4478 -121.4668 58.5059 -179.9014 0.0969 0.1271 -179.8745 -179.9966 0.0181 0.0051 -179.9802 179.9885 -0.0134 -0.0131 179.985 -0.0238 -179.6286 179.4245 -0.1803 0.0198 179.6288 -179.4222 0.1867 0.0044 -179.9959 179.99 -0.0103 0.0116 -179.9923 -179.9864 0.0097 0.0248 -179.6601 179.6201 -0.0648 -0.0229 179.662 -179.6225 0.0624 -0.0059 179.9971 179.9943 -0.0027 -0.0021 179.9949 -179.9982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:16,13,14,15,11,12,9,10,4,7,8,3,6,5,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.1/rA:30O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s5;s2;s2;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.230029 0.000000 2.767497 1.478299 0.000000 2.408938 2.449630 1.524346 0.000000 1.248166 3.841700 2.557754 1.538949 0.000000 2.351646 5.039822 3.910737 2.592006 1.454085 0.000000 4.996968 1.331418 2.411551 3.203840 4.575739 5.685007 0.000000 4.991244 1.331390 2.411037 3.203889 4.578681 5.698459 2.348126 0.000000 3.603688 5.240934 4.434343 2.923064 2.467539 1.394956 5.775979 5.797592 0.000000 2.793917 6.281925 5.024139 3.871305 2.467641 1.394984 6.936759 6.949391 2.416044 0.000000 6.353250 2.347591 3.695316 4.416716 5.868533 6.898978 1.387484 2.753515 6.817620 8.200983 0.000000 6.348641 2.347608 3.695009 4.416663 5.870824 6.910232 2.753532 1.387524 6.836222 8.211846 2.409038 0.000000 6.930715 2.712052 4.190351 4.910882 6.418975 7.437467 2.392151 2.392102 7.291438 8.770847 1.391709 1.391600 0.000000 4.766278 6.602619 5.829106 4.317057 3.746604 2.416133 7.085181 7.111300 1.394862 2.789818 8.063469 8.086805 8.521844 0.000000 4.187776 7.455851 6.289460 5.007947 3.746692 2.416118 8.059589 8.077850 2.789657 1.394968 9.262608 9.278776 9.817528 2.415870 0.000000 4.999301 7.593111 6.627611 5.186945 4.244000 2.789915 8.123870 8.147970 2.415915 2.416128 9.202027 9.223671 9.707235 1.394759 1.394861 0.000000 2.745989 2.101051 1.096575 2.182755 2.832197 4.210114 2.532115 3.247570 4.886572 5.177193 3.893657 4.404959 4.655202 6.253570 6.483280 6.941508 0.000000 2.738702 2.101175 1.096491 2.182781 2.835916 4.223668 3.248156 2.531407 4.905444 5.189918 4.405203 3.893145 4.655028 6.275435 6.500227 6.962426 1.762598 0.000000 3.101345 2.680560 2.149610 1.096040 2.151465 2.857861 3.615506 2.980343 2.873219 4.170640 4.617950 4.126274 4.822955 4.191571 5.167900 5.176345 3.076179 2.513352 0.000000 3.112419 2.673987 2.146577 1.096040 2.151817 2.844170 2.973427 3.609052 2.845971 4.161605 4.119120 4.610690 4.815442 4.163819 5.153340 5.154236 2.511908 3.073951 1.783018 0.000000 4.739786 2.074895 2.563295 3.224515 4.383134 5.455629 1.083072 3.303997 5.629815 6.624153 2.170756 3.835157 3.393795 6.909187 7.740969 7.864551 2.273047 3.532853 3.906392 2.797479 0.000000 4.729273 2.075004 2.562630 3.224691 4.388667 5.480432 3.304110 1.083116 5.668939 6.647582 3.835191 2.170730 3.393716 6.956426 7.774577 7.908490 3.532064 2.271957 2.802983 3.901286 4.149555 0.000000 3.971463 4.594799 4.064046 2.562082 2.728764 2.180762 5.064942 5.087696 1.085423 3.416465 5.980081 5.999639 6.397181 2.125279 3.874267 3.381194 4.633077 4.651352 2.340188 2.306532 5.029872 5.070266 0.000000 2.518912 6.511690 5.130525 4.240559 2.709080 2.169689 7.203078 7.210044 3.410262 1.086770 8.530258 8.536239 9.125488 3.876348 2.139582 3.391225 5.147338 5.154854 4.663114 4.661534 6.850250 6.863293 4.334181 0.000000 7.102748 3.332896 4.563451 5.216307 6.615414 7.585924 2.152728 3.838173 7.453952 8.870005 1.084756 3.396456 2.156489 8.643023 9.890303 9.789294 4.586348 5.349087 5.505800 4.751454 2.521436 4.919486 6.610359 9.213388 0.000000 7.095290 3.332853 4.562919 5.216171 6.618968 7.604134 3.838173 2.152693 7.484279 8.887864 3.396488 1.084739 2.156426 8.681843 9.917267 9.825561 5.348609 4.585490 4.758051 5.498733 4.919431 2.521246 6.641914 9.223189 4.300199 0.000000 8.014243 3.798027 5.276326 5.957618 7.477597 8.450750 3.380578 3.380595 8.220301 9.800495 2.151732 2.151725 1.085975 9.400073 10.809108 10.629777 5.718926 5.718737 5.815461 5.807923 4.304668 4.304645 7.278417 10.186374 2.487725 2.487825 0.000000 5.721561 7.030054 6.449544 4.926775 4.620031 3.400661 7.431691 7.461571 2.154554 3.875993 8.268633 8.295936 8.669874 1.086175 3.399931 2.153678 6.936490 6.960081 4.674590 4.643315 7.311548 7.365078 2.437987 4.962498 8.796423 8.842203 9.465230 0.000000 4.849919 8.411409 7.177443 5.977389 4.619981 3.400523 9.026154 9.043388 3.875827 2.154410 10.262385 10.277816 10.836222 3.400042 1.086170 2.153974 7.301687 7.317643 6.172718 6.160748 8.667543 8.699284 4.960365 2.458325 10.885033 10.910932 11.841882 4.296646 0.000000 6.064541 8.626752 7.699348 6.242721 5.330029 3.875944 9.127796 9.154317 3.400088 3.400290 10.164722 10.188954 10.657771 2.153968 2.154062 1.086029 8.015672 8.038055 6.185048 6.161831 8.862927 8.911124 4.270941 4.284161 10.721139 10.762101 11.549297 2.480240 2.480663 0.000000 1.4657073 0.2085802 0.1951509 -10.10288 -10.10268 -10.10001 -10.09998 -10.05243 -10.01763 -10.01358 -10.00563 -10.00477 -10.00408 -10.00069 -1.13891 -1.07490 -0.95293 -0.91574 -0.89494 -0.87365 -0.81284 -0.79536 -0.78587 -0.77902 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0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,13,14,15,11,12,9,10,4,7,8,3,6,5,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.1/rA:30O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s5;s2;s2;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.161275 0.000000 2.658102 1.505962 0.000000 2.421105 2.519668 1.541411 0.000000 1.268635 3.862852 2.507962 1.549056 0.000000 2.419474 5.122487 3.902450 2.615309 1.484690 0.000000 4.983108 1.376153 2.492016 3.319291 4.656450 5.834024 0.000000 4.989773 1.376155 2.492647 3.325997 4.664455 5.843825 2.392056 0.000000 3.709988 5.439782 4.518905 3.005722 2.549772 1.424046 6.044450 6.053830 0.000000 2.849892 6.346833 4.999084 3.908719 2.495818 1.424756 7.070669 7.081606 2.459799 0.000000 6.356559 2.413399 3.789776 4.550553 5.975874 7.087694 1.401933 2.793104 7.139935 8.377412 0.000000 6.361890 2.413341 3.790176 4.555542 5.982244 7.095941 2.792969 1.401964 7.148057 8.386848 2.439572 0.000000 6.957330 2.799127 4.305019 5.068202 6.551646 7.653741 2.432718 2.432803 7.643642 8.976901 1.414769 1.414750 0.000000 4.874609 6.832240 5.925357 4.414665 3.831991 2.455643 7.393889 7.404201 1.409000 2.832018 8.444270 8.453508 8.938362 0.000000 4.256388 7.571567 6.297025 5.070368 3.795041 2.455261 8.251050 8.262834 2.832733 1.406918 9.510310 9.520764 10.098777 2.455486 0.000000 5.093178 7.781236 6.687797 5.274625 4.316436 2.832451 8.392882 8.404401 2.446214 2.445156 9.541315 9.551679 10.083213 1.415768 1.416727 0.000000 2.575965 2.128928 1.101688 2.188649 2.742667 4.160320 2.617155 3.327088 4.936653 5.094385 3.994451 4.501031 4.773431 6.308391 6.430723 6.949167 0.000000 2.583251 2.129051 1.101648 2.188917 2.746676 4.163342 3.328942 2.615441 4.936678 5.099698 4.502748 3.993615 4.774019 6.308766 6.435319 6.951639 1.768661 0.000000 3.146736 2.790921 2.198589 1.107046 2.184934 2.886703 3.756886 3.148010 2.941574 4.225930 4.783440 4.312025 5.020031 4.282363 5.245584 5.269060 3.112408 2.556609 0.000000 3.145976 2.787322 2.198562 1.107063 2.184773 2.886902 3.135311 3.759515 2.943797 4.224823 4.300231 4.783436 5.013923 4.284007 5.244733 5.269331 2.558952 3.112587 1.778420 0.000000 4.722859 2.105179 2.630373 3.327240 4.454612 5.591431 1.092169 3.355294 5.877729 6.743799 2.194749 3.883521 3.443054 7.192933 7.913670 8.110280 2.348710 3.599893 4.025878 2.950153 0.000000 4.735301 2.105216 2.631494 3.339092 4.469412 5.609504 3.355313 1.092157 5.894785 6.764051 3.883645 2.194801 3.443124 7.211669 7.935366 8.131336 3.597228 2.344953 2.968642 4.034187 4.207779 0.000000 4.064412 4.829141 4.175585 2.642838 2.800669 2.197905 5.366021 5.373595 1.095896 3.460526 6.338473 6.345033 6.785358 2.163562 3.928518 3.432526 4.719650 4.717166 2.395039 2.399727 5.305311 5.318876 0.000000 2.499273 6.463884 5.012157 4.213149 2.670447 2.172237 7.220039 7.230681 3.443407 1.094812 8.580403 8.589554 9.202966 3.926611 2.185239 3.446158 4.964735 4.971998 4.665774 4.663890 6.857813 6.877598 4.356763 0.000000 7.095746 3.393092 4.647707 5.339764 6.715509 7.773053 2.156056 3.884978 7.780420 9.045104 1.092361 3.441618 2.192375 9.036979 10.142916 10.140792 4.674948 5.438992 5.661307 4.922120 2.525140 4.974799 6.972922 9.258753 0.000000 7.104324 3.393041 4.648319 5.347390 6.725675 7.786525 3.884854 2.156053 7.793763 9.060761 3.441615 1.092371 2.192341 9.052428 10.160470 10.158249 5.436701 4.673446 4.937279 5.664177 4.974685 2.525162 6.983594 9.273953 4.366120 0.000000 8.050410 3.892660 5.398561 6.124859 7.624667 8.689039 3.427419 3.427459 8.601693 10.030665 2.182887 2.182824 1.093542 9.858107 11.123332 11.047526 5.845312 5.845952 6.023397 6.016982 4.360208 4.360217 7.695295 10.282662 2.538393 2.538269 0.000000 5.843229 7.317542 6.587475 5.047134 4.721047 3.448678 7.802581 7.812282 2.175035 3.926663 8.727140 8.736016 9.168401 1.094664 3.445968 2.179000 7.036992 7.035950 4.783465 4.785921 7.652010 7.669499 2.488497 5.021275 9.275770 9.290710 10.015123 0.000000 4.912770 8.508096 7.171063 6.039580 4.666917 3.447488 9.198381 9.210664 3.927213 2.171993 10.489924 10.500936 11.097734 3.446354 1.094489 2.180823 7.229292 7.234955 6.254935 6.253537 8.821396 8.844008 5.022968 2.521959 11.116788 11.135400 12.136361 4.348600 0.000000 6.165216 8.837904 7.773693 6.342890 5.411472 3.927552 9.423953 9.435834 3.436862 3.436438 10.540616 10.551483 11.073541 2.178639 2.180826 1.095101 8.035547 8.037908 6.290658 6.290935 9.133267 9.154921 4.332023 4.353016 11.114256 11.132703 12.013935 2.506405 2.511013 0.000000 1.5115639 0.1965908 0.1856933 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6796 LenP2D= 22487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.487819813826 -670.467898230177 0.019921583649 -670.339722754007 0.128175476170 -670.523869739931 -0.184146985923 -670.689859493058 -0.165989753127 -670.718075371604 -0.028215878546 -670.725645875236 -0.007570503632 -670.726906377836 -0.001260502600 -670.727595164097 -0.000688786261 -670.727734759783 -0.000139595686 -670.727745388913 -0.000010629130 -670.727827285070 -0.000081896156 -670.727827229270 0.000000055800 -670.727827660258 -0.000000430988 -670.727827849262 -0.000000189004 -670.727827900413 -0.000000051151 -670.727827905282 -0.000000004868 -670.727827905350 -0.000000000068 -670.727827905343 0.000000000007 -670.727827905 19 6.684111958016e+02 -3.490346317515e+03 1.178120733180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 983040000 MDV= 825088842 LenX= 825088842 LenY= 825053057 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.35161442e+00 -1.29393420e+00 7.15595723e-03 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 8 7 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 0.007671292 0.029867043 -0.000289262 -0.030217789 0.024716864 -0.000317269 -0.011623988 0.012453340 0.000030961 -0.003977165 -0.000913187 -0.000521871 0.009192480 0.000802446 -0.000090469 0.012654600 -0.005063602 0.000181589 0.013655381 -0.010681276 -0.029314776 0.014201097 -0.009287020 0.029683205 -0.001049751 -0.019073769 0.000245580 -0.016136912 0.013425703 -0.000200037 0.003445263 -0.003320914 -0.014535228 0.003610420 -0.002488021 0.014673204 0.016275817 -0.010124239 0.000048903 0.003673444 -0.012123823 0.000193383 -0.006686006 0.008717220 -0.000120242 -0.011114541 -0.007969315 -0.000001228 -0.002139128 0.002709220 -0.002340080 -0.002074166 0.002844249 0.002236118 -0.000497774 -0.007342331 0.003808595 -0.000631069 -0.007655467 -0.003290367 -0.003006322 0.002611304 -0.004270459 -0.002942465 0.002823442 0.004137587 0.006919061 -0.000975694 0.000031623 0.004915787 0.005260009 -0.000030498 0.000590234 -0.000267998 -0.005318280 0.000676590 -0.000011223 0.005321238 0.004608566 -0.002628722 0.000038095 0.000014474 -0.005923897 0.000050476 -0.004775372 0.003009721 -0.000050926 -0.005232061 -0.003390062 0.000010435 0.030217789 0.009443047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -670.741167532119 -670.741320345200 -0.000152813080 -670.741320178856 0.000000166344 -670.741321106557 -0.000000927701 -670.741401098712 -0.000079992155 -670.741401262605 -0.000000163893 -670.741401323821 -0.000000061215 -670.741401555891 -0.000000232070 -670.741401568500 -0.000000012609 -670.741401568804 -0.000000000304 -670.741401568864 -0.000000000060 -670.741401568869 -0.000000000005 -670.741401569 12 6.673525423213e+02 -3.456299375231e+03 1.161910012380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 983040000 MDV= 825088842 LenX= 825088842 LenY= 825053057 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= 17766 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 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 -18.869782 -14.274476 -10.141780 -10.141760 -10.108048 -10.107164 -10.104045 -10.102338 -10.102325 -10.054478 -10.025057 -10.020178 -10.011882 -10.009905 -10.009842 -10.006065 -1.109142 -1.066546 -0.939371 -0.899329 -0.884201 -0.864214 -0.804474 -0.780930 -0.780373 -0.773830 -0.740184 -0.679090 -0.659815 -0.648229 -0.637250 -0.618162 -0.606467 -0.593344 -0.585266 -0.574506 -0.562749 -0.560185 -0.524016 -0.514122 -0.512006 -0.506405 -0.500756 -0.487511 -0.481212 -0.476483 -0.464523 -0.448831 -0.444887 -0.431903 -0.417882 -0.414037 -0.401675 -0.334422 -0.330209 -0.322338 -0.268315 -0.235968 -0.204382 -0.140268 -0.112906 -0.108339 -0.094842 -0.063524 -0.056736 -0.043005 -0.029923 -0.027370 -0.021852 -0.014682 -0.003936 0.003126 0.004733 0.019539 0.029304 0.040440 0.042006 0.051867 0.054789 0.065401 0.066260 0.074432 0.094144 0.094806 0.105395 0.114943 0.118038 0.125511 0.135599 0.135733 0.146094 0.159182 0.166971 0.170046 0.179161 0.185714 0.190850 0.190993 0.194374 0.201634 0.208066 0.219676 0.220040 0.229742 0.231495 0.246908 0.253249 0.264002 0.266909 0.272065 0.276271 0.288226 0.290481 0.295054 0.306937 0.320384 0.320936 0.333757 0.351519 0.357519 0.363702 0.375055 0.380010 0.397007 0.398142 0.420609 0.427996 0.440235 0.466152 0.491519 0.494907 0.495823 0.508297 0.522578 0.530446 0.568132 0.616097 0.641769 0.654578 0.664895 0.693474 0.716822 0.732913 0.739162 0.739389 0.763669 0.775777 0.792105 0.806771 0.818832 0.849289 0.863568 0.874829 0.890915 0.925449 0.942346 0.948643 0.989156 0.996130 1.027962 1.034103 1.049780 1.067843 1.117393 1.155097 1.159202 1.192044 1.224897 1.310942 1.323491 1.391192 1.567029 22.132456 22.205735 22.283014 22.363420 22.386106 22.394306 22.446244 22.450744 22.495436 22.511221 22.531231 22.575480 22.586148 22.671288 31.258697 41.431283 29.116891 22.045670 15.955046 15.955713 15.955871 15.955673 15.957107 15.954638 15.954797 15.955062 15.953505 15.954584 15.955889 15.955084 15.954735 15.955510 1.916089 2.599944 1.579741 1.703441 1.524963 1.578160 1.616609 1.613895 1.598777 1.631026 1.506987 1.538924 1.209854 1.446977 1.454006 1.397468 1.444116 1.242502 1.150810 1.346717 1.077218 1.313597 1.410221 1.430140 1.379663 1.428821 1.333011 1.178915 1.391703 1.224046 1.971360 1.281450 1.414874 1.195681 1.325487 1.467013 1.405580 1.279156 1.199190 2.332364 1.684063 1.462591 1.795429 1.390326 1.736194 1.659086 1.612142 1.642508 1.237214 1.224838 1.386360 1.421802 1.657758 1.217075 1.211560 1.273615 1.728221 1.320682 1.163612 1.212184 1.449485 1.202832 1.258088 1.407240 1.327501 1.289109 1.860269 1.198763 1.398537 1.489063 1.374707 1.309401 1.385814 1.131665 1.411435 1.755996 1.556940 1.588198 1.570865 1.474926 1.415539 1.442016 1.766540 1.742955 1.929864 1.942680 1.564616 1.351279 1.763782 2.106368 1.779842 1.759530 1.430435 1.909299 2.214254 1.481591 1.894305 1.730192 1.733411 1.995291 1.616894 2.104839 2.430785 2.394181 2.383149 1.606496 1.540744 1.960699 1.910973 2.462925 2.907560 1.843290 2.203599 2.215739 1.849935 2.179779 2.125681 3.211874 2.141393 2.135569 2.585053 2.354450 2.389223 2.670388 2.234479 2.542865 2.909220 2.815357 2.834382 2.821722 2.722661 2.839383 2.975932 2.896443 2.935571 3.008447 2.960320 2.890137 2.824651 2.478655 3.066454 2.594617 2.626997 2.689886 2.711980 2.905502 2.674446 2.674534 2.672211 3.203430 2.742210 2.771956 3.340584 2.853239 2.897247 5.159653 57.405095 57.410776 57.404838 57.400549 57.411923 57.406640 57.395660 57.405668 57.401167 57.384747 57.385027 57.393887 57.393840 57.380185 80.071931 105.844122 6.673525423213D+02 PT1117.600S 2017-09-24T08:25:04.000+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 O N 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 -0.201105 0.011752 -0.448924 -0.496846 0.131091 0.312447 -0.135812 -0.135640 -0.340476 -0.342238 -0.190529 -0.190371 -0.140902 -0.252558 -0.222401 -0.212856 0.278748 0.280035 0.258939 0.257019 0.304990 0.305126 0.240277 0.288753 0.289022 0.289040 0.297793 0.249071 0.257818 0.258736 1.00000 -10.10716 -10.10405 -10.10234 -10.10232 -10.05448 -10.02506 -10.02018 -10.01188 -10.00990 -10.00984 -10.00606 -1.10914 -1.06655 -0.93937 -0.89933 -0.88420 -0.86421 -0.80447 -0.78093 -0.78037 -0.77383 -0.74018 -0.67909 -0.65982 -0.64823 -0.63725 -0.61816 -0.60647 -0.59334 -0.58527 -0.57451 -0.56275 -0.56018 -0.52402 -0.51412 -0.51201 -0.50641 -0.50076 -0.48751 -0.48121 -0.47648 -0.46452 -0.44883 -0.44489 -0.43190 -0.41788 -0.41404 -0.40167 -0.33442 -0.33021 -0.32234 -0.26832 -0.23597 -0.20438 -0.14027 -0.11291 -0.10834 -0.09484 -0.06352 -0.05674 -0.04301 -0.02992 -0.02737 -0.02185 -0.01468 -0.00394 0.00313 0.00473 0.01954 0.02930 0.04044 0.04201 0.05187 0.05479 0.06540 0.06626 0.07443 0.09414 0.09481 0.10540 0.11494 0.11804 0.12551 0.13560 0.13573 0.14609 0.15918 0.16697 0.17005 0.17916 0.18571 0.19085 0.19099 0.19437 0.20163 0.20807 0.21968 0.22004 0.22974 0.23150 0.24691 0.25325 0.26400 0.26691 0.27206 0.27627 0.28823 0.29048 0.29505 0.30694 0.32038 0.32094 0.33376 0.35152 0.35752 0.36370 0.37505 0.38001 0.39701 0.39814 0.42061 0.42800 0.44023 0.46615 0.49152 0.49491 0.49582 0.50830 0.52258 0.53045 0.56813 0.61610 0.64177 0.65458 0.66489 0.69347 0.71682 0.73291 0.73916 0.73939 0.76367 0.77578 0.79210 0.80677 0.81883 0.84929 0.86357 0.87483 0.89091 0.92545 0.94235 0.94864 0.98916 0.99613 1.02796 1.03410 1.04978 1.06784 1.11739 1.15510 1.15920 1.19204 1.22490 1.31094 1.32349 1.39119 1.56703 22.13246 22.20574 22.28301 22.36342 22.38611 22.39431 22.44624 22.45074 22.49544 22.51122 22.53123 22.57548 22.58615 22.67129 31.25870 41.43128 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 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 -18.86978 -14.27448 -10.14178 -10.14176 -10.10805 -10.10716 -10.10405 -10.10234 -10.10232 -10.05448 -10.02506 -10.02018 -10.01188 -10.00990 -10.00984 -10.00606 -1.10914 -1.06655 -0.93937 -0.89933 -0.88420 -0.86421 -0.80447 -0.78093 -0.78037 -0.77383 -0.74018 -0.67909 -0.65982 -0.64823 -0.63725 -0.61816 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85913 0.97644 0.87855 1.34133 1.05681 0.96332 0.44204 0.20838 0.35683 1.15933 0.83092 0.84952 0.67914 1.02123 1.02301 1.00905 0.16390 0.31076 0.00584 1.17435 0.81411 0.73736 0.69944 0.73276 0.89060 1.00531 0.02354 0.07790 0.27376 1.17424 0.81412 0.72400 0.66840 0.84875 0.90082 0.93801 0.08311 0.13726 0.21557 1.17464 0.81376 0.79081 0.36187 0.92503 0.85800 0.67353 0.03830 0.04506 0.17622 1.17434 0.81388 0.75213 0.46331 0.89780 0.91510 0.80094 -0.09990 -0.24965 0.24302 1.17443 0.81417 0.77526 0.46778 0.90466 0.79720 0.87636 0.06991 0.15156 0.08436 1.17443 0.81417 0.77529 0.46773 0.90338 0.80016 0.87459 0.06926 0.15369 0.08333 1.17439 0.81400 0.75325 0.57207 0.94213 0.91784 0.74703 0.11262 0.05195 0.24515 1.17442 0.81400 0.75809 0.56072 0.91235 0.96657 0.71900 0.02877 0.18491 0.20690 1.17440 0.81412 0.76127 0.55015 0.87218 0.77474 0.96663 0.02722 0.15522 0.08072 1.17440 0.81412 0.76129 0.54998 0.87259 0.77383 0.96711 0.02880 0.15165 0.08262 1.17449 0.81410 0.77146 0.53290 0.91463 0.75119 0.91204 0.15427 0.18271 -0.06993 1.17441 0.81410 0.75561 0.53721 0.90876 0.95028 0.74756 -0.03737 0.15522 0.23103 1.17442 0.81413 0.75725 0.54050 0.94351 0.92051 0.74067 0.10196 -0.00420 0.23049 1.17447 0.81411 0.76343 0.53997 0.94563 0.92391 0.71493 0.11011 -0.00139 0.22132 0.50570 0.21231 0.50581 0.21289 0.50661 0.23281 0.50664 0.23285 0.50734 0.19504 0.50733 0.19524 0.51907 0.24797 0.50889 0.20755 0.50508 0.21084 0.50507 0.21084 0.50664 0.19992 0.51353 0.24037 0.51276 0.23357 0.51281 0.23354 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 O N 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 -0.215372 -0.052719 -0.429119 -0.504287 0.142789 0.289011 -0.115686 -0.116023 -0.330439 -0.325724 -0.176652 -0.176402 -0.137859 -0.236811 -0.219229 -0.206478 0.281993 0.281297 0.260579 0.260517 0.297625 0.297432 0.232964 0.283556 0.284088 0.284088 0.293433 0.246101 0.253670 0.253656 1.00000 4.33541521e+00 -1.26823350e+00 1.82883345e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.0195 -3.2235 0.0465 11.4814 -3.6921 -89.3671 -80.9171 -1.7867 0.0547 0.1716 54.3000 -31.3750 -22.9250 -1.7867 0.0547 0.1716 149.1687 -20.8906 0.0292 -9.3413 -69.5612 1.0327 62.4445 4.0074 0.5761 1.4933 -4072.9042 -703.7327 -284.0345 -312.4755 7.1809 35.8685 2.3028 1.5611 4.0958 -1059.9442 -1026.9313 -177.6834 1.0742 -1.9042 -35.6982 0 -670.7414016 6.15E-9 3.015E-5 40.370716,-23.3265261,-17.0441898,-1.328368,0.0406563,0.1275627 C01 [X(C14H14N1O1)] 4.2582158 -1.2841828 0.0205358 @ 0.000009857 -0.000004944 -0.000003775 -0.000071504 0.000015648 0.000024645 0.000157212 -0.000080747 -0.000019710 -0.000034020 -0.000020590 0.000035944 0.000025909 0.000008811 -0.000018436 0.000004070 -0.000005023 0.000006261 -0.000061953 0.000025698 0.000032519 -0.000060103 0.000049109 -0.000050320 0.000044859 0.000056188 0.000000491 0.000019443 -0.000004813 -0.000001634 0.000006438 -0.000018911 -0.000057563 0.000021459 -0.000023316 0.000049731 -0.000001438 0.000004843 0.000008050 -0.000031077 -0.000036073 -0.000001220 0.000011888 0.000056789 -0.000000247 -0.000001418 -0.000036883 0.000003081 -0.000024072 0.000038135 0.000004071 -0.000012815 0.000017726 0.000006498 0.000004798 0.000006712 0.000009144 -0.000005276 -0.000001000 -0.000026694 0.000008104 -0.000008991 -0.000011235 0.000009534 -0.000011781 0.000009951 -0.000008533 -0.000022636 -0.000000049 -0.000015985 0.000010273 0.000000072 0.000011442 -0.000007167 0.000005620 0.000011475 -0.000006944 -0.000006532 0.000007473 -0.000012643 -0.000000728 -0.000001548 0.000002592 0.000000379 -0.000009567 0.000000205 0.000001000 -0.000014655 0.000009733 0.000000685 198.15589999999992 AuxInfo=1/0/N:16,13,14,15,11,12,9,10,4,7,8,3,6,5,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.1/rA:30O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s5;s2;s2;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000172457 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 1 1 AuxInfo=1/0/N:16,13,14,15,11,12,9,10,4,7,8,3,6,5,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.1/rA:30O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s5;s2;s2;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10890.inp" -scrdir="/scratch/" chk=000172457-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 000172457 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 16 14 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 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000031 0.014917 0.004285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.048209e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 956.2954047094 188 440 188 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 198.15589999999992 AuxInfo=1/0/N:16,13,14,15,11,12,9,10,4,7,8,3,6,5,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.1/rA:30O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s5;s2;s2;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.161274 0.000000 2.658101 1.505962 0.000000 2.421105 2.519668 1.541411 0.000000 1.268634 3.862851 2.507961 1.549057 0.000000 2.419474 5.122487 3.902450 2.615310 1.484691 0.000000 4.983107 1.376153 2.492015 3.319290 4.656450 5.834023 0.000000 4.989773 1.376155 2.492648 3.325998 4.664456 5.843825 2.392056 0.000000 3.709988 5.439783 4.518905 3.005722 2.549773 1.424047 6.044450 6.053830 0.000000 2.849893 6.346832 4.999084 3.908719 2.495818 1.424756 7.070668 7.081606 2.459799 0.000000 6.356558 2.413399 3.789776 4.550553 5.975873 7.087694 1.401933 2.793103 7.139936 8.377411 0.000000 6.361890 2.413342 3.790176 4.555542 5.982244 7.095941 2.792970 1.401964 7.148057 8.386847 2.439572 0.000000 6.957329 2.799127 4.305019 5.068201 6.551646 7.653741 2.432719 2.432803 7.643642 8.976900 1.414769 1.414750 0.000000 4.874610 6.832240 5.925358 4.414666 3.831992 2.455643 7.393889 7.404202 1.409000 2.832018 8.444270 8.453508 8.938362 0.000000 4.256388 7.571567 6.297025 5.070369 3.795042 2.455261 8.251050 8.262835 2.832733 1.406918 9.510310 9.520764 10.098777 2.455487 0.000000 5.093177 7.781236 6.687796 5.274624 4.316435 2.832451 8.392881 8.404401 2.446213 2.445155 9.541315 9.551679 10.083212 1.415767 1.416727 0.000000 2.575965 2.128928 1.101688 2.188650 2.742667 4.160321 2.617154 3.327089 4.936654 5.094385 3.994451 4.501031 4.773431 6.308392 6.430724 6.949167 0.000000 2.583250 2.129050 1.101648 2.188917 2.746676 4.163341 3.328942 2.615441 4.936679 5.099697 4.502748 3.993615 4.774019 6.308766 6.435319 6.951638 1.768661 0.000000 3.146736 2.790921 2.198590 1.107046 2.184935 2.886703 3.756886 3.148010 2.941574 4.225930 4.783440 4.312025 5.020030 4.282364 5.245585 5.269060 3.112409 2.556609 0.000000 3.145976 2.787323 2.198563 1.107063 2.184772 2.886902 3.135311 3.759516 2.943798 4.224822 4.300232 4.783436 5.013924 4.284007 5.244733 5.269330 2.558952 3.112587 1.778421 0.000000 4.722859 2.105179 2.630373 3.327240 4.454612 5.591431 1.092168 3.355294 5.877730 6.743800 2.194749 3.883521 3.443053 7.192933 7.913671 8.110280 2.348710 3.599893 4.025879 2.950153 0.000000 4.735300 2.105216 2.631494 3.339092 4.469411 5.609504 3.355313 1.092157 5.894785 6.764050 3.883645 2.194801 3.443124 7.211668 7.935366 8.131335 3.597228 2.344952 2.968641 4.034187 4.207779 0.000000 4.064412 4.829141 4.175586 2.642838 2.800669 2.197906 5.366020 5.373595 1.095897 3.460526 6.338473 6.345033 6.785357 2.163563 3.928519 3.432526 4.719651 4.717166 2.395039 2.399726 5.305311 5.318876 0.000000 2.499273 6.463884 5.012157 4.213149 2.670447 2.172236 7.220038 7.230681 3.443407 1.094812 8.580403 8.589554 9.202966 3.926612 2.185239 3.446158 4.964735 4.971997 4.665774 4.663890 6.857813 6.877597 4.356764 0.000000 7.095746 3.393092 4.647707 5.339764 6.715509 7.773054 2.156056 3.884978 7.780421 9.045104 1.092361 3.441619 2.192375 9.036980 10.142916 10.140791 4.674948 5.438992 5.661307 4.922121 2.525140 4.974799 6.972922 9.258753 0.000000 7.104324 3.393042 4.648319 5.347390 6.725676 7.786526 3.884855 2.156053 7.793764 9.060762 3.441616 1.092371 2.192340 9.052429 10.160471 10.158249 5.436702 4.673447 4.937279 5.664178 4.974685 2.525163 6.983594 9.273954 4.366120 0.000000 8.050409 3.892660 5.398561 6.124859 7.624667 8.689039 3.427420 3.427458 8.601693 10.030664 2.182887 2.182824 1.093543 9.858107 11.123332 11.047525 5.845312 5.845952 6.023396 6.016982 4.360207 4.360217 7.695294 10.282662 2.538393 2.538269 0.000000 5.843229 7.317541 6.587475 5.047133 4.721047 3.448678 7.802580 7.812282 2.175034 3.926663 8.727139 8.736016 9.168401 1.094663 3.445968 2.178999 7.036992 7.035949 4.783464 4.785920 7.652009 7.669498 2.488496 5.021275 9.275769 9.290710 10.015123 0.000000 4.912771 8.508096 7.171064 6.039580 4.666917 3.447488 9.198381 9.210665 3.927213 2.171994 10.489924 10.500936 11.097734 3.446354 1.094489 2.180824 7.229293 7.234955 6.254935 6.253536 8.821397 8.844008 5.022969 2.521960 11.116789 11.135401 12.136360 4.348600 0.000000 6.165217 8.837904 7.773694 6.342891 5.411473 3.927552 9.423953 9.435835 3.436861 3.436439 10.540616 10.551483 11.073541 2.178640 2.180826 1.095102 8.035548 8.037908 6.290659 6.290935 9.133268 9.154921 4.332024 4.353017 11.114256 11.132704 12.013936 2.506406 2.511013 0.000000 C14H14NO(1+) 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 0 198.15589999999992 AuxInfo=1/0/N:16,13,14,15,11,12,9,10,4,7,8,3,6,5,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,16.1/rA:30O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s5;s2;s2;s6;s6;s7;s8;s11s12;s9;s10;s14s15;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5115637 0.1965908 0.1856933 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= 7750 NPrTT= 39718 LenC2= 6796 LenP2D= 22487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.508224818279 -670.483465269314 0.024759548965 -670.322663746519 0.160801522794 -670.489799973375 -0.167136226856 -670.714382285048 -0.224582311673 -670.729171133738 -0.014788848690 -670.739225017101 -0.010053883363 -670.740397535967 -0.001172518866 -670.741244990289 -0.000847454322 -670.741313607744 -0.000068617455 -670.741319155181 -0.000005547437 -670.741404437604 -0.000085282422 -670.741404458699 -0.000000021095 -670.741404735670 -0.000000276972 -670.741404895905 -0.000000160235 -670.741404945252 -0.000000049347 -670.741404946419 -0.000000001167 -670.741404946473 -0.000000000054 -670.741404946488 -0.000000000015 -670.741404946490 -0.000000000002 -670.741404946 20 6.673525399126e+02 -3.456299352081e+03 1.161910002512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208748. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.95D-15 1.08D-09 XBig12= 6.53D+02 1.55D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.95D-15 1.08D-09 XBig12= 1.25D+02 3.96D+00. 90 vectors produced by pass 2 Test12= 7.95D-15 1.08D-09 XBig12= 3.47D-01 7.84D-02. 90 vectors produced by pass 3 Test12= 7.95D-15 1.08D-09 XBig12= 1.88D-04 1.30D-03. 64 vectors produced by pass 4 Test12= 7.95D-15 1.08D-09 XBig12= 2.93D-08 1.80D-05. 7 vectors produced by pass 5 Test12= 7.95D-15 1.08D-09 XBig12= 1.41D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.08D-09 XBig12= 5.43D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 433 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.630 10.380 135.887 0.183 0.014 104.966 413.698 26.866 307.326 0.516 0.110 205.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1532.100S 2017-09-24T08:32:46.000+02:00 -18.86978 -14.27448 -10.14178 -10.14176 -10.10805 -10.10716 -10.10405 -10.10234 -10.10232 -10.05448 -10.02506 -10.02018 -10.01188 -10.00990 -10.00984 -10.00606 -1.10914 -1.06655 -0.93937 -0.89933 -0.88420 -0.86421 -0.80447 -0.78093 -0.78037 -0.77383 -0.74018 -0.67909 -0.65982 -0.64823 -0.63725 -0.61816 -0.60647 -0.59334 -0.58527 -0.57451 -0.56275 -0.56018 -0.52402 -0.51412 -0.51201 -0.50640 -0.50076 -0.48751 -0.48121 -0.47648 -0.46452 -0.44883 -0.44489 -0.43190 -0.41788 -0.41404 -0.40167 -0.33442 -0.33021 -0.32234 -0.26832 -0.23597 -0.20438 -0.14027 -0.11291 -0.10834 -0.09484 -0.06352 -0.05674 -0.04300 -0.02992 -0.02737 -0.02185 -0.01468 -0.00394 0.00313 0.00473 0.01954 0.02930 0.04044 0.04201 0.05187 0.05479 0.06540 0.06626 0.07443 0.09415 0.09481 0.10540 0.11495 0.11804 0.12551 0.13560 0.13573 0.14609 0.15918 0.16697 0.17005 0.17916 0.18572 0.19085 0.19101 0.19437 0.20163 0.20807 0.21967 0.22004 0.22974 0.23150 0.24691 0.25325 0.26400 0.26691 0.27206 0.27627 0.28823 0.29048 0.29506 0.30694 0.32038 0.32093 0.33376 0.35152 0.35752 0.36370 0.37505 0.38001 0.39701 0.39814 0.42061 0.42799 0.44024 0.46614 0.49152 0.49491 0.49582 0.50830 0.52258 0.53045 0.56813 0.61610 0.64177 0.65458 0.66489 0.69348 0.71682 0.73291 0.73916 0.73939 0.76367 0.77578 0.79210 0.80677 0.81883 0.84929 0.86357 0.87483 0.89092 0.92545 0.94235 0.94864 0.98916 0.99613 1.02796 1.03410 1.04978 1.06784 1.11739 1.15510 1.15920 1.19204 1.22490 1.31094 1.32349 1.39119 1.56703 22.13246 22.20574 22.28301 22.36342 22.38611 22.39431 22.44624 22.45074 22.49544 22.51122 22.53123 22.57548 22.58615 22.67129 31.25870 41.43128 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 O N 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 -0.215370 -0.052727 -0.429122 -0.504300 0.142787 0.289031 -0.115675 -0.116013 -0.330460 -0.325720 -0.176658 -0.176411 -0.137858 -0.236815 -0.219232 -0.206474 0.281993 0.281300 0.260585 0.260519 0.297623 0.297434 0.232966 0.283555 0.284090 0.284086 0.293434 0.246103 0.253671 0.253655 1.00000 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 O N C C C C C C C C C C C C C C -0.215370 -0.052727 0.134172 0.016804 0.142787 0.289031 0.181948 0.181422 -0.097494 -0.042164 0.107432 0.107675 0.155576 0.009288 0.034440 0.047181 1.00000 -4.25107137e+00 -1.30783204e+00 -2.18744392e-03 2.53629538e+02 1.03803876e+01 1.35887076e+02 1.82739815e-01 1.41389679e-02 1.04965658e+02 -11.1945 -0.0010 -0.0008 -0.0006 4.1898 5.1776 15.8690 24.2950 50.7679 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9316 22.7416 50.7609 52.2802 100.7213 140.4753 159.3106 202.8411 263.8855 352.0634 363.4700 395.4393 396.9011 414.8157 452.2891 509.6709 548.6876 573.4629 611.6948 643.1091 648.7707 689.6589 691.4239 750.8705 760.6696 777.3181 806.0222 837.9768 854.8709 864.5696 947.1197 951.1709 968.7123 987.3951 988.6586 996.4758 1015.1257 1015.5582 1022.7424 1022.9311 1026.4310 1051.0602 1061.9771 1085.6256 1093.0412 1155.5151 1167.8901 1182.2303 1188.3770 1193.6764 1219.6712 1225.7656 1267.9026 1293.4285 1322.7699 1344.7461 1355.1889 1371.9930 1393.3099 1438.9346 1442.6282 1458.4991 1476.3300 1482.4940 1487.3393 1559.8435 1572.0453 1591.7766 1609.6833 1625.0311 2993.0259 3050.6241 3058.3106 3126.2607 3132.4188 3146.2070 3156.5672 3166.6753 3177.5432 3178.8055 3186.2463 3192.1653 3201.8510 3208.8349 4.0668 3.8436 5.0066 4.6661 2.6268 4.8257 3.7244 6.4756 4.7628 5.2691 2.4219 2.6847 2.7757 3.2190 5.2842 4.0082 6.4666 2.3298 6.4595 6.3251 6.3187 1.9451 1.8110 5.4325 1.4736 1.6615 1.5412 4.0868 1.2543 1.2653 1.3697 1.4212 4.2614 1.3993 6.2220 1.3860 5.1691 1.6232 1.6038 1.3674 2.1414 2.4433 3.3858 1.6049 1.6105 4.4912 1.1924 1.0641 1.0739 1.1226 1.1772 1.8851 1.1936 2.2016 1.3540 1.3491 1.5350 2.5762 8.3986 2.2294 1.1392 1.2414 2.2951 2.1352 1.5657 7.1233 5.8692 6.5966 6.0062 5.0857 1.0600 1.1014 1.0606 1.1072 1.0879 1.0880 1.0915 1.0965 1.0906 1.1016 1.0906 1.0958 1.0990 1.1037 0.0005 0.0012 0.0076 0.0075 0.0157 0.0561 0.0557 0.1570 0.1954 0.3848 0.1885 0.2473 0.2576 0.3264 0.6369 0.6134 1.1470 0.4514 1.4240 1.5413 1.5670 0.5451 0.5101 1.8046 0.5024 0.5915 0.5899 1.6908 0.5401 0.5572 0.7239 0.7575 2.3561 0.8038 3.5832 0.8108 3.1384 0.9863 0.9884 0.8430 1.3293 1.5903 2.2498 1.1144 1.1337 3.5332 0.9583 0.8763 0.8936 0.9424 1.0318 1.6688 1.1305 2.1701 1.3958 1.4374 1.6609 2.8572 9.6062 2.7197 1.3969 1.5559 2.9472 2.7648 2.0407 10.2115 8.5460 9.8477 9.1691 7.9127 5.5945 6.0389 5.8446 6.3757 6.2890 6.3451 6.4079 6.4785 6.4877 6.5583 6.5237 6.5788 6.6383 6.6956 0.2625 0.7267 0.4782 4.8783 1.2851 0.7113 0.4282 12.0774 10.4180 0.6797 0.0153 0.0101 0.0662 1.3198 0.1270 19.8953 13.4061 4.8950 1.0671 0.0676 3.5340 58.5720 47.3852 2.2671 62.9255 54.6777 4.4556 19.6457 1.4959 0.0005 1.6681 1.0525 65.6793 0.0001 11.4180 0.9780 0.3051 0.6142 0.3516 0.1285 0.7152 1.7999 0.1103 3.1003 8.1672 21.2902 1.7894 1.6577 0.1204 30.0064 0.1574 50.4190 0.7035 204.5624 28.7479 12.9948 1.0736 0.0168 3.5540 35.3620 0.7939 35.9632 52.9113 0.5051 17.8009 180.8278 0.6331 48.6852 24.0874 7.3094 6.1892 3.9750 6.9439 0.8795 8.6930 1.5407 6.4983 9.1098 0.0917 13.7685 0.4357 0.9386 3.8584 0.8160 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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