Gaussian 09 GINC-KIMIK2024 CBGUSER 000051111 EM64L-G09RevD.01 16-May-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 150.0718 0 1 AuxInfo=1/0/N:11,9,8,7,10,5,6,4,2,3,1/CRV:5.3,7.2,9.1,10.1/rA:22OO1O1NNN2CCCC3CHHHHHHHHHHH/rB:;;;;s3s4;s4s5;s1;s4;s1s2s5;s8;s7;s7;s5;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7128.inp" -scrdir="/scratch/" chk=000051111.chk nprocshared=4 mem=7GB #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 000051111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 11 11 11 8 10 10 6 6 7 9 7 10 14 12 13 11 15 16 17 18 19 20 21 22 1.4319 1.3658 1.2268 1.2369 1.3178 1.4689 1.4733 1.4523 1.379 1.0151 1.0981 1.0977 1.5138 1.0958 1.0957 1.0971 1.0955 1.0974 1.0936 1.0951 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 7 7 10 3 4 4 4 5 5 12 1 1 1 11 11 15 4 4 4 17 17 18 1 1 2 8 8 8 20 20 21 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 7 9 9 10 14 14 4 5 12 13 12 13 13 11 15 16 15 16 16 17 18 19 18 19 19 2 5 5 20 21 22 21 22 22 115.8168 111.6184 113.1835 110.4518 122.975 118.4271 118.5306 111.1176 110.2519 112.3436 111.3842 109.4776 105.4059 107.7113 109.0119 109.4542 109.4488 109.7439 109.7487 109.4189 112.0736 111.6508 110.4697 108.5284 107.9572 105.902 124.7286 109.7875 125.4838 110.9585 110.6034 110.6104 108.8363 108.8469 106.8711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 7 9 6 6 6 9 9 9 6 6 6 7 7 7 10 10 10 14 14 14 7 7 14 14 1 1 1 15 15 15 16 16 16 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 6 6 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 15 16 2 5 3 3 5 12 13 5 12 13 17 18 19 17 18 19 4 12 13 4 12 13 1 2 1 2 20 21 22 20 21 22 20 21 22 -179.9957 -59.953 59.9588 -0.0018 179.8711 84.6476 -150.0007 -170.2248 67.3697 -53.5728 62.9238 -59.4817 179.5757 -66.5861 171.4144 53.8441 59.3908 -62.6088 179.821 -154.7921 -30.7156 84.8898 28.2391 152.3156 -92.079 -179.9974 -0.1257 -3.0316 176.8401 -179.994 -59.1058 59.0998 60.1423 -178.9696 -60.764 -60.1338 60.7543 178.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3580 LenP2D= 12280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.84D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00363 0.00582 0.00603 0.01103 0.01270 0.01303 0.01970 0.02149 0.04136 0.05480 0.05543 0.05621 0.05684 0.05826 0.06413 0.06754 0.07358 0.07654 0.09779 0.11245 0.13180 0.13561 0.15658 0.15840 0.15999 0.16005 0.16027 0.16289 0.16844 0.21404 0.22030 0.22469 0.23944 0.25070 0.25136 0.25719 0.26330 0.31097 0.31196 0.33985 0.34007 0.34052 0.34155 0.34187 0.34211 0.34242 0.34286 0.34379 0.34747 0.37303 0.39866 0.40278 0.41340 0.45171 0.49434 0.51932 0.59928 0.86389 0.91942 RFO step: Lambda=-1.20747175D-07. 1 2 3 0.00132884 0.00000124 0.00000000 0.00000097 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.82168 2.64180 2.38339 2.44565 2.60967 2.81199 2.77980 2.75036 2.61254 1.92939 2.07961 2.08296 2.88196 2.08794 2.08835 2.08916 2.08558 2.08138 2.08855 2.08496 2.08494 2.01344 2.10361 2.04549 2.13294 2.10544 2.07758 2.08406 1.98278 1.98427 1.86801 1.87684 1.90468 1.89411 1.93627 1.85938 1.89291 1.89261 1.96366 1.96337 1.88952 1.93601 1.92014 1.87884 1.89931 1.90643 1.92316 2.18170 1.91676 2.18470 1.91454 1.93651 1.93594 1.89141 1.89140 1.89285 -3.13807 -1.02032 1.02789 0.00470 3.13901 0.00877 -3.08246 -1.29521 2.88355 0.80207 1.79345 -0.31098 -2.39246 -2.03024 2.15056 0.05459 1.16262 -0.93977 -3.03573 -1.47403 0.60965 2.72166 1.47458 -2.72492 -0.61291 3.09842 -0.05048 0.15052 -2.99838 -3.14055 -1.05133 1.05378 1.07064 -3.12333 -1.01822 -1.06907 1.02014 3.12526 0.00000 -0.00002 0.00002 0.00002 -0.00008 0.00007 -0.00002 -0.00011 -0.00007 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00005 -0.00004 0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00001 0.00015 -0.00011 0.00022 0.00019 -0.00005 -0.00007 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00007 -0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00003 -0.00002 0.00020 -0.00007 0.00003 0.00014 -0.00011 0.00006 -0.00022 0.00005 0.00017 0.00004 -0.00001 -0.00004 -0.00002 0.00003 0.00003 0.00001 -0.00005 -0.00023 -0.00007 0.00016 0.00002 0.00016 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00004 -0.00005 0.00010 -0.00012 -0.00030 -0.00060 -0.00170 -0.00173 -0.00170 -0.00138 -0.00142 -0.00138 0.00229 0.00227 0.00225 0.00198 0.00196 0.00194 -0.00104 -0.00100 -0.00082 0.00000 0.00004 0.00022 0.00059 0.00037 -0.00045 -0.00067 -0.00006 -0.00007 -0.00004 -0.00002 -0.00003 -0.00001 -0.00008 -0.00009 -0.00006 0.00001 -0.00003 0.00003 0.00005 -0.00013 0.00022 0.00006 -0.00026 -0.00011 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00007 -0.00004 -0.00002 0.00010 0.00005 0.00006 0.00012 -0.00007 -0.00012 -0.00010 -0.00016 0.00023 0.00005 0.00009 0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00011 -0.00009 0.00000 0.00002 0.00004 0.00015 0.00001 0.00012 -0.00012 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00061 0.00099 -0.00001 -0.00085 -0.00101 -0.00098 0.00020 0.00005 0.00007 0.00137 0.00147 0.00135 0.00035 0.00045 0.00033 0.00071 0.00068 0.00096 0.00207 0.00203 0.00231 0.00034 0.00097 -0.00101 -0.00038 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00006 -0.00007 0.00004 0.00020 -0.00024 0.00044 0.00025 -0.00031 -0.00018 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00011 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00009 0.00026 -0.00001 0.00015 0.00007 -0.00022 -0.00004 -0.00037 0.00028 0.00022 0.00013 0.00005 -0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00016 -0.00032 -0.00007 0.00019 0.00006 0.00031 0.00002 0.00010 -0.00012 0.00000 0.00004 0.00004 -0.00003 -0.00004 -0.00001 -0.00006 -0.00004 -0.00008 0.00009 0.00049 0.00070 -0.00061 -0.00255 -0.00274 -0.00268 -0.00118 -0.00137 -0.00131 0.00366 0.00374 0.00360 0.00233 0.00241 0.00227 -0.00033 -0.00032 0.00014 0.00207 0.00207 0.00253 0.00093 0.00134 -0.00146 -0.00105 -0.00006 -0.00007 -0.00004 -0.00005 -0.00006 -0.00003 -0.00007 -0.00008 -0.00005 2.82174 2.64172 2.38343 2.44584 2.60944 2.81243 2.78005 2.75004 2.61236 1.92937 2.07963 2.08296 2.88192 2.08794 2.08834 2.08917 2.08546 2.08136 2.08856 2.08496 2.08494 2.01347 2.10363 2.04544 2.13303 2.10570 2.07757 2.08421 1.98285 1.98405 1.86798 1.87646 1.90496 1.89433 1.93640 1.85943 1.89287 1.89258 1.96368 1.96338 1.88952 1.93585 1.91982 1.87876 1.89949 1.90648 1.92348 2.18172 1.91686 2.18458 1.91455 1.93655 1.93598 1.89138 1.89136 1.89284 -3.13813 -1.02037 1.02781 0.00479 3.13950 0.00947 -3.08308 -1.29776 2.88081 0.79939 1.79227 -0.31235 -2.39377 -2.02657 2.15430 0.05819 1.16496 -0.93736 -3.03347 -1.47436 0.60933 2.72180 1.47665 -2.72285 -0.61038 3.09935 -0.04914 0.14907 -2.99943 -3.14061 -1.05140 1.05375 1.07058 -3.12339 -1.01825 -1.06914 1.02007 3.12521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000024 0.007304 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.160174e-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 1 1 2 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 11 11 11 8 10 10 6 6 7 9 7 10 14 12 13 11 15 16 17 18 19 20 21 22 1.4932 1.398 1.2612 1.2942 1.381 1.488 1.471 1.4554 1.3825 1.021 1.1005 1.1023 1.5251 1.1049 1.1051 1.1055 1.1036 1.1014 1.1052 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 7 7 7 10 3 4 4 4 5 5 12 1 1 1 11 11 15 4 4 4 17 17 18 1 1 2 8 8 8 20 20 21 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 7 9 9 10 14 14 4 5 12 13 12 13 13 11 15 16 15 16 16 17 18 19 18 19 19 2 5 5 20 21 22 21 22 22 115.3616 120.5281 117.1978 122.2083 120.6328 119.0366 119.4079 113.6049 113.6903 107.0293 107.5348 109.1298 108.5245 110.9403 106.5344 108.4556 108.4387 112.5097 112.4928 108.2614 110.925 110.0161 107.6496 108.8222 109.2301 110.1892 125.002 109.8222 125.1743 109.6952 110.954 110.9215 108.3696 108.3695 108.4526 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 7 9 6 6 6 9 9 9 6 6 6 7 7 7 10 10 10 14 14 14 7 7 14 14 1 1 1 15 15 15 16 16 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 10 10 6 6 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 15 16 2 5 3 3 5 12 13 5 12 13 17 18 19 17 18 19 4 12 13 4 12 13 1 2 1 2 20 21 22 20 21 22 20 21 -179.7979 -58.4602 58.8938 0.2696 179.8518 0.5027 -176.6122 -74.2098 165.2151 45.955 102.7572 -17.8178 -137.0779 -116.3239 123.2179 3.128 66.6133 -53.8449 -173.9348 -84.4559 34.9304 155.9398 84.4871 -156.1266 -35.1172 177.5265 -2.8921 8.6243 -171.7944 -179.9401 -60.2368 60.3773 61.343 -178.9537 -58.3396 -61.2533 58.45 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.0718 AuxInfo=1/0/N:11,9,8,7,10,5,6,4,2,3,1/CRV:5.3,7.2,9.1,10.1/rA:22OO1O1NNN2CCCC3CHHHHHHHHHHH/rB:;;;;s3s4;s4s5;s1;s4;s1s2s5;s8;s7;s7;s5;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297775 0.000000 6.258101 5.688448 0.000000 4.588320 4.245554 2.107370 0.000000 2.245537 2.317489 4.041009 2.396648 0.000000 5.797645 5.129228 1.236932 1.317761 3.561574 0.000000 3.632423 2.889937 2.865909 1.468924 1.452330 2.306629 0.000000 1.431904 2.702951 7.571347 5.919990 3.567013 7.086784 4.846994 0.000000 4.692144 4.558407 3.371009 1.473267 2.869173 2.331435 2.416738 5.960041 0.000000 1.365846 1.226807 5.274386 3.670674 1.379002 4.759292 2.488175 2.370514 3.949661 0.000000 2.398768 4.192665 8.611853 6.934097 4.633710 8.175068 6.031008 1.513770 6.875505 3.664573 0.000000 3.934830 2.598589 3.456343 2.142447 2.092540 2.683407 1.098131 4.946111 2.697928 2.636437 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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 1.13225 0.85944 0.94350 0.86262 0.99046 1.22327 1.25868 0.14199 0.41284 0.44279 1.13245 0.85926 0.97093 0.83747 1.29013 1.05724 1.06317 0.43581 0.28174 0.33474 1.13269 0.85890 0.99303 0.91031 1.26569 0.99884 1.04730 0.42610 0.32426 0.23011 1.15937 0.83069 0.85751 0.67660 0.90748 0.96238 1.17774 0.01929 0.12692 0.34124 1.15905 0.83126 0.82003 0.68193 0.94271 1.07651 1.12662 0.09108 0.30470 0.35955 1.16024 0.82972 0.95082 0.84629 0.94631 0.77023 1.04963 0.11542 0.15944 0.12328 1.17429 0.81426 0.74151 0.62602 0.75485 0.86882 1.00849 0.06417 0.08747 0.21899 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AuxInfo=1/0/N:11,9,8,7,10,5,6,4,2,3,1/CRV:5.3,7.2,9.1,10.1/rA:22OO1O1NNN2CCCC3CHHHHHHHHHHH/rB:;;;;s3s4;s4s5;s1;s4;s1s2s5;s8;s7;s7;s5;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359617 0.000000 4.893845 4.975851 0.000000 4.402109 3.447294 2.239045 0.000000 2.275173 2.347537 3.033273 2.464321 0.000000 5.014642 4.572040 1.294180 1.380980 3.166268 0.000000 3.652284 2.859798 2.656823 1.488041 1.455426 2.491795 0.000000 1.493171 2.779045 6.280515 5.549778 3.647396 6.253339 4.902204 0.000000 5.047005 3.516761 3.581728 1.471009 3.495673 2.434741 2.590660 5.902181 0.000000 1.397979 1.261234 4.231927 3.250197 1.382497 4.126580 2.465775 2.443790 3.807206 0.000000 2.418993 4.268784 7.073672 6.730967 4.684355 7.236891 6.070362 1.525068 7.225444 3.715854 0.000000 3.947570 2.554460 3.708423 2.093915 2.092628 3.354384 1.100482 4.985956 2.625536 2.611699 6.297378 0.000000 4.341372 3.868552 2.443147 2.101800 2.086288 2.672048 1.102253 5.697380 3.369192 3.328403 6.734776 1.814681 0.000000 2.401523 3.237765 2.757498 2.986073 1.020988 3.269244 2.145499 3.889984 4.204540 2.083240 4.629422 2.986441 2.378720 0.000000 2.120117 2.715742 6.841081 5.890624 3.963021 6.772256 5.083599 1.104893 6.157832 2.696522 2.199276 4.943592 5.870523 4.367099 0.000000 2.120060 2.724638 6.364689 5.441753 3.966275 6.141336 5.068811 1.105109 5.560420 2.699520 2.199234 5.129135 5.989287 4.314436 1.790887 0.000000 5.778080 3.996009 4.232113 2.132533 4.102135 3.152005 2.947800 6.609188 1.105537 4.440746 7.999819 2.658229 3.568284 4.884733 6.709978 6.320479 0.000000 4.484649 2.740956 4.218102 2.119731 3.382486 3.182731 2.845976 5.119946 1.103641 3.277633 6.502963 2.706121 3.836921 4.196769 5.336295 4.674364 1.796534 0.000000 5.734816 4.402806 3.727309 2.087931 4.285410 2.443482 3.473467 6.562384 1.101418 4.621499 7.806755 3.681125 4.140900 4.845977 6.938313 6.109958 1.799287 1.808365 0.000000 3.391851 4.910026 8.100613 7.621782 5.665033 8.182201 7.002686 2.164124 7.975897 4.575615 1.105215 7.134402 7.724803 5.690587 2.547709 2.547005 8.729614 7.160415 8.541864 0.000000 2.672703 4.693457 6.778249 6.683734 4.789424 6.990078 6.191685 2.178671 7.237339 3.997252 1.103313 6.585427 6.827050 4.572249 3.113588 2.547568 8.114957 6.583933 7.688141 1.790914 0.000000 2.673387 4.688222 7.228379 7.054487 4.787542 7.551039 6.204476 2.178252 7.705941 3.995621 1.103301 6.442445 6.724032 4.623114 2.546528 3.113345 8.421981 7.069174 8.361662 1.790903 1.790297 0.000000 2.1283556 0.4973023 0.4461157 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3616 LenP2D= 12422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.25D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -585.950394280264 -585.910847778989 0.039546501275 -583.283750932160 2.627096846829 -585.944293190548 -2.660542258388 -586.108830548408 -0.164537357859 -586.088579380002 0.020251168405 -586.219075775351 -0.130496395349 -586.223872252390 -0.004796477039 -586.224565525765 -0.000693273375 -586.224709033084 -0.000143507320 -586.224744936800 -0.000035903715 -586.224753286733 -0.000008349933 -586.224767223800 -0.000013937067 -586.224774508334 -0.000007284534 -586.224777409650 -0.000002901316 -586.224777426837 -0.000000017187 -586.224777513656 -0.000000086819 -586.224777554799 -0.000000041143 -586.224777579675 -0.000000024876 -586.224777584612 -0.000000004937 -586.224777584685 -0.000000000073 -586.224777584703 -0.000000000018 -586.224777584703 0.000000000000 -586.224777585 23 5.846371716663e+02 -2.632007504917e+03 8.314229193082e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23297039e+00 1.16446282e+00 1.68550964e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004882357 0.024755613 -0.018188447 -0.002935125 -0.037985749 0.028936120 0.025312774 -0.044534847 -0.045333626 -0.099250362 0.044915077 0.015522455 -0.003635796 0.012102636 0.003214026 0.084085774 0.009703994 0.034622077 -0.025283887 -0.017739754 -0.026598981 -0.026022088 -0.006200514 0.005720544 0.009055103 0.009194014 0.010367581 0.024166776 0.018638629 -0.014251827 0.004734603 0.007052348 -0.005379500 -0.001183068 -0.000491337 0.008392005 0.014236247 -0.004152736 -0.001327836 -0.000496179 0.001743669 -0.005618503 0.000234876 -0.007781933 0.001642496 0.000564104 -0.003974420 0.006926570 -0.001353703 -0.002439123 0.008292771 -0.004707211 -0.003606551 -0.003638903 0.004769833 -0.001472928 -0.002042033 -0.005438076 -0.002514217 0.002183782 -0.000567470 0.005879663 0.003067954 -0.001169482 -0.001091536 -0.006508725 0.099250362 0.022440895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -586.296109425949 -586.296124667640 -0.000015241691 -586.296124431219 0.000000236422 -586.296124766602 -0.000000335384 -586.296124775092 -0.000000008489 -586.296124791095 -0.000000016003 -586.296124792170 -0.000000001075 -586.296124792242 -0.000000000072 -586.296124792248 -0.000000000006 -586.296124792 9 5.837537127546e+02 -2.642040933566e+03 8.373287414045e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 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 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 -18.805702 -18.777227 -18.754329 -14.112203 -14.073330 -14.041344 -10.053231 -9.989850 -9.960533 -9.942122 -9.898474 -1.040905 -1.014145 -0.933301 -0.892947 -0.853251 -0.714175 -0.683273 -0.676018 -0.591759 -0.550699 -0.537383 -0.505026 -0.464669 -0.462442 -0.450197 -0.437882 -0.414217 -0.395662 -0.386882 -0.379374 -0.371609 -0.366829 -0.357477 -0.352237 -0.326659 -0.319789 -0.309966 -0.255616 -0.249476 -0.237435 -0.232281 -0.188153 -0.095644 -0.019572 0.044492 0.070596 0.075284 0.085960 0.087214 0.097242 0.108611 0.111325 0.126020 0.149927 0.151500 0.157639 0.160542 0.167505 0.183744 0.185541 0.186843 0.192532 0.212579 0.219706 0.244653 0.258522 0.265477 0.267846 0.271852 0.290293 0.302918 0.312694 0.332667 0.337825 0.358448 0.371244 0.381976 0.417498 0.439327 0.443041 0.474375 0.480347 0.510434 0.548188 0.570955 0.600143 0.624551 0.637216 0.653778 0.685558 0.705117 0.745793 0.768865 0.786411 0.797662 0.820092 0.844725 0.863655 0.866838 0.905990 0.923432 0.945728 0.952580 1.010917 1.037377 1.060011 1.069154 1.076661 1.078978 1.113647 1.129482 1.136360 1.170594 1.263228 1.297000 1.355938 1.440230 1.639305 1.665616 1.703241 22.347169 22.474570 22.493645 22.546672 22.614077 31.282830 31.429306 31.473894 41.475937 41.507469 41.531595 29.116183 29.117630 29.117788 22.049836 22.045555 22.045274 15.959372 15.959153 15.960013 15.957306 15.956564 2.408946 2.416164 2.737952 2.171400 2.162176 1.597983 1.902024 1.661111 1.711817 1.614426 1.696830 1.610967 1.743590 1.354633 1.960092 1.157683 1.562929 1.971116 1.347076 1.522130 1.282667 1.516646 1.595551 1.287013 1.383536 1.882171 2.024253 2.258251 2.043065 2.337254 2.173350 2.497380 2.495122 2.400293 2.206411 1.467800 1.716511 1.583033 1.453225 1.515154 1.188047 1.826136 1.392519 1.371043 1.266293 1.265553 1.114295 1.729707 1.347502 1.871252 1.604417 1.682223 1.827283 2.007895 1.327224 1.370875 1.255973 1.453727 1.581885 1.636219 1.980282 2.024159 2.196458 2.526275 1.741200 2.689594 1.895557 2.039012 2.579463 2.235047 2.675937 2.430352 2.471382 2.322795 2.585909 2.374112 2.236709 2.318353 2.216384 2.370702 2.581088 2.475341 2.552267 2.633627 2.633193 2.762746 2.806010 2.986878 2.878669 2.866317 2.869417 2.919346 2.847462 2.628269 2.594217 2.494720 2.633478 2.650487 2.632456 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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 1.13238 0.85933 0.95011 0.88914 0.98360 1.26918 1.16816 0.18211 0.46093 0.39596 1.13251 0.85921 0.97120 0.85652 1.28009 1.08424 1.02104 0.45090 0.41706 0.22910 1.13271 0.85897 0.98597 0.93068 1.12642 1.20318 0.97319 0.41619 0.40833 0.24780 1.15944 0.83083 0.85476 0.64780 1.06970 0.99009 0.94586 0.30336 0.17455 0.05240 1.15909 0.83123 0.82276 0.68758 0.94799 1.19340 0.99088 0.07569 0.46671 0.14983 1.16052 0.82960 0.96394 0.84099 0.85336 0.98747 0.83845 0.23237 0.22839 0.01354 1.17431 0.81433 0.73883 0.64295 0.80552 0.83550 0.98342 0.08275 0.11279 0.24475 1.17445 0.81423 0.75111 0.59950 0.72243 0.96542 0.88345 0.03085 0.18853 0.09253 1.17424 0.81443 0.73792 0.69507 0.97567 0.94197 0.77849 0.20541 0.19551 0.07466 1.17452 0.81439 0.80260 0.12488 0.83149 0.78115 0.85727 0.05061 0.15702 0.08443 1.17422 0.81436 0.72630 0.68209 0.89164 0.93391 0.89528 0.16170 0.22752 0.16417 0.50846 0.23423 0.50729 0.21041 0.48420 0.16785 0.51336 0.25710 0.51347 0.25863 0.50973 0.25613 0.50574 0.22148 0.50631 0.24131 0.50708 0.28044 0.50859 0.25970 0.50866 0.26044 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 O O O N N N C C C C C H H H H H H H H H H H -0.290902 -0.301872 -0.283442 -0.028795 -0.325172 0.051378 -0.435154 -0.222501 -0.593378 0.321629 -0.671184 0.257313 0.282304 0.347944 0.229538 0.227906 0.234143 0.272782 0.252376 0.212475 0.231707 0.230905 0.00000 -7.51507371e-01 -4.05127066e-01 7.09145981e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9101 -1.0297 1.8025 2.8210 -59.7995 -64.9493 -70.8101 -6.7504 11.1148 5.0241 5.3868 0.2370 -5.6238 -6.7504 11.1148 5.0241 -24.0396 -51.9832 15.3870 10.6079 -23.8496 32.2879 14.0150 -18.8305 9.2383 10.4949 -2366.6198 -265.3489 -515.1882 -111.4075 1.6287 -57.0070 16.1095 -1.8478 27.5189 -468.1266 -530.9652 -123.0138 34.5840 -4.4382 -26.4451 0 -586.2961248 8.807E-9 4.394E-5 4.0049745,0.1761945,-4.181169,-5.0187789,8.2635673,3.7352751 C01 [X(C5H11N3O3)] -0.7515074 -0.4051271 0.709146 @ 0.000019928 -0.000000399 0.000022799 0.000013856 0.000010229 0.000024410 -0.000009250 -0.000025612 -0.000008124 -0.000031543 0.000119077 -0.000023012 0.000030796 0.000108962 0.000145732 0.000022258 -0.000025623 0.000088703 -0.000153241 -0.000087100 -0.000098603 -0.000009698 0.000010672 -0.000008496 0.000000359 0.000040934 0.000037793 0.000011037 -0.000054886 -0.000103996 0.000015908 -0.000000867 0.000008924 0.000009918 -0.000023204 0.000000070 0.000043126 0.000010540 -0.000005447 0.000016690 -0.000045832 -0.000006097 0.000000561 0.000000387 -0.000003611 -0.000001231 -0.000001235 -0.000003130 0.000013462 -0.000011279 -0.000009434 0.000007388 -0.000026959 -0.000030707 0.000007746 -0.000003404 -0.000012773 -0.000002349 0.000001103 -0.000004324 -0.000002190 0.000002815 -0.000004497 -0.000003529 0.000001683 -0.000006180 150.0718 AuxInfo=1/0/N:11,9,8,7,10,5,6,4,2,3,1/CRV:5.3,7.2,9.1,10.1/rA:22OO1O1NNN2CCCC3CHHHHHHHHHHH/rB:;;;;s3s4;s4s5;s1;s4;s1s2s5;s8;s7;s7;s5;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000051111 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.0718 0 1 AuxInfo=1/0/N:11,9,8,7,10,5,6,4,2,3,1/CRV:5.3,7.2,9.1,10.1/rA:22OO1O1NNN2CCCC3CHHHHHHHHHHH/rB:;;;;s3s4;s4s5;s1;s4;s1s2s5;s8;s7;s7;s5;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7918.inp" -scrdir="/scratch/" chk=000051111-Freq.chk nprocshared=4 mem=7GB #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 000051111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 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 (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| 0.000224 0.000058 0.107530 0.036687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.727760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.6623365549 132 308 132 43 43 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 22 22 22 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 0 150.0718 AuxInfo=1/0/N:11,9,8,7,10,5,6,4,2,3,1/CRV:5.3,7.2,9.1,10.1/rA:22OO1O1NNN2CCCC3CHHHHHHHHHHH/rB:;;;;s3s4;s4s5;s1;s4;s1s2s5;s8;s7;s7;s5;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359617 0.000000 4.893844 4.975852 0.000000 4.402108 3.447294 2.239046 0.000000 2.275172 2.347537 3.033273 2.464321 0.000000 5.014642 4.572041 1.294180 1.380981 3.166269 0.000000 3.652284 2.859798 2.656823 1.488041 1.455425 2.491795 0.000000 1.493172 2.779045 6.280515 5.549778 3.647395 6.253339 4.902204 0.000000 5.047005 3.516762 3.581729 1.471009 3.495673 2.434742 2.590660 5.902182 0.000000 1.397979 1.261234 4.231927 3.250197 1.382497 4.126580 2.465775 2.443791 3.807206 0.000000 2.418993 4.268784 7.073672 6.730966 4.684354 7.236891 6.070362 1.525067 7.225444 3.715855 0.000000 3.947570 2.554461 3.708423 2.093915 2.092628 3.354385 1.100482 4.985957 2.625536 2.611698 6.297378 0.000000 4.341372 3.868553 2.443147 2.101800 2.086289 2.672048 1.102254 5.697381 3.369193 3.328403 6.734776 1.814681 0.000000 2.401523 3.237765 2.757498 2.986073 1.020988 3.269243 2.145498 3.889984 4.204540 2.083240 4.629421 2.986440 2.378720 0.000000 2.120119 2.715742 6.841082 5.890624 3.963021 6.772256 5.083599 1.104893 6.157833 2.696522 2.199277 4.943593 5.870524 4.367100 0.000000 2.120060 2.724638 6.364689 5.441753 3.966275 6.141335 5.068810 1.105109 5.560420 2.699521 2.199234 5.129136 5.989287 4.314436 1.790888 0.000000 5.778080 3.996009 4.232113 2.132533 4.102135 3.152006 2.947800 6.609188 1.105536 4.440745 7.999818 2.658229 3.568284 4.884733 6.709978 6.320478 0.000000 4.484649 2.740957 4.218103 2.119731 3.382486 3.182732 2.845976 5.119947 1.103641 3.277633 6.502963 2.706122 3.836921 4.196769 5.336296 4.674364 1.796533 0.000000 5.734816 4.402807 3.727310 2.087931 4.285411 2.443483 3.473467 6.562384 1.101418 4.621499 7.806755 3.681126 4.140901 4.845977 6.938313 6.109958 1.799288 1.808364 0.000000 3.391852 4.910026 8.100613 7.621782 5.665033 8.182201 7.002686 2.164124 7.975898 4.575616 1.105215 7.134403 7.724804 5.690587 2.547709 2.547005 8.729614 7.160416 8.541864 0.000000 2.672703 4.693457 6.778249 6.683733 4.789424 6.990077 6.191684 2.178671 7.237339 3.997252 1.103313 6.585427 6.827050 4.572249 3.113588 2.547569 8.114956 6.583933 7.688141 1.790914 0.000000 2.673387 4.688222 7.228379 7.054486 4.787541 7.551039 6.204475 2.178252 7.705942 3.995622 1.103301 6.442445 6.724032 4.623114 2.546528 3.113345 8.421980 7.069174 8.361662 1.790903 1.790296 0.000000 C5H11N3O3 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 0 150.0718 AuxInfo=1/0/N:11,9,8,7,10,5,6,4,2,3,1/CRV:5.3,7.2,9.1,10.1/rA:22OO1O1NNN2CCCC3CHHHHHHHHHHH/rB:;;;;s3s4;s4s5;s1;s4;s1s2s5;s8;s7;s7;s5;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1283549 0.4973023 0.4461157 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= 3916 NPrTT= 19965 LenC2= 3616 LenP2D= 12422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.25D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -586.006042664341 -586.052718693536 -0.046676029194 -586.089902176166 -0.037183482631 -585.560484649921 0.529417526245 -586.255330819567 -0.694846169646 -586.275845479523 -0.020514659956 -586.291000461514 -0.015154981991 -586.295609326073 -0.004608864559 -586.296103134510 -0.000493808438 -586.296110954295 -0.000007819785 -586.296106077114 0.000004877181 -586.296105503449 0.000000573666 -586.296106170899 -0.000000667450 -586.296106222696 -0.000000051798 -586.296106256464 -0.000000033768 -586.296106262217 -0.000000005753 -586.296106262668 -0.000000000452 -586.296106262687 -0.000000000019 -586.296106262675 0.000000000013 -586.296106263 19 5.837537971070e+02 -2.642040926660e+03 8.373286867356e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 939524096 MDV= 900920396 LenX= 900920396 LenY= 900902531 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713867. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.55D-15 1.45D-09 XBig12= 2.10D+02 7.39D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.55D-15 1.45D-09 XBig12= 2.50D+02 3.09D+00. 66 vectors produced by pass 2 Test12= 5.55D-15 1.45D-09 XBig12= 1.07D+00 1.33D-01. 66 vectors produced by pass 3 Test12= 5.55D-15 1.45D-09 XBig12= 3.13D-04 2.00D-03. 38 vectors produced by pass 4 Test12= 5.55D-15 1.45D-09 XBig12= 3.29D-08 2.83D-05. 5 vectors produced by pass 5 Test12= 5.55D-15 1.45D-09 XBig12= 2.99D-12 2.44D-07. 1 vectors produced by pass 6 Test12= 5.55D-15 1.45D-09 XBig12= 3.16D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 308 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.556 -3.096 94.892 0.612 -0.641 64.855 140.395 -16.930 223.019 -1.838 -0.811 102.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615.400S 2017-05-16T06:18:43.000+02:00 -18.80570 -18.77723 -18.75433 -14.11220 -14.07332 -14.04135 -10.05324 -9.98984 -9.96053 -9.94213 -9.89847 -1.04090 -1.01415 -0.93330 -0.89295 -0.85325 -0.71417 -0.68327 -0.67602 -0.59176 -0.55070 -0.53738 -0.50503 -0.46467 -0.46244 -0.45020 -0.43788 -0.41422 -0.39566 -0.38689 -0.37937 -0.37161 -0.36683 -0.35748 -0.35224 -0.32666 -0.31979 -0.30997 -0.25562 -0.24948 -0.23744 -0.23228 -0.18815 -0.09564 -0.01958 0.04448 0.07059 0.07527 0.08596 0.08721 0.09724 0.10861 0.11132 0.12601 0.14991 0.15150 0.15764 0.16054 0.16750 0.18372 0.18554 0.18683 0.19253 0.21254 0.21968 0.24458 0.25848 0.26547 0.26785 0.27184 0.29029 0.30290 0.31269 0.33265 0.33781 0.35839 0.37123 0.38193 0.41747 0.43933 0.44305 0.47437 0.48034 0.51043 0.54819 0.57096 0.60015 0.62458 0.63722 0.65377 0.68557 0.70510 0.74580 0.76885 0.78638 0.79762 0.82001 0.84471 0.86365 0.86684 0.90598 0.92344 0.94573 0.95258 1.01091 1.03737 1.06001 1.06915 1.07666 1.07897 1.11363 1.12947 1.13637 1.17060 1.26321 1.29699 1.35594 1.44015 1.63930 1.66560 1.70322 22.34716 22.47457 22.49365 22.54667 22.61408 31.28283 31.42932 31.47389 41.47594 41.50747 41.53159 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 O O O N N N C C C C C H H H H H H H H H H H -0.290844 -0.301791 -0.283454 -0.028709 -0.325098 0.051369 -0.434977 -0.222480 -0.593483 0.321316 -0.671188 0.257244 0.282270 0.347949 0.229534 0.227912 0.234166 0.272795 0.252382 0.212473 0.231712 0.230900 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N N C C C C C -0.290844 -0.301791 -0.283454 -0.028709 0.022851 0.051369 0.104536 0.234966 0.165860 0.321316 0.003898 0.00000 -7.43313276e-01 7.65766443e-01 3.04716859e-01 1.05555941e+02 -3.09633513e+00 9.48915747e+01 6.11726917e-01 -6.41346789e-01 6.48554154e+01 -10.2401 -6.6634 -0.0007 -0.0006 0.0007 5.0640 33.6003 42.1004 55.4539 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3970 42.0769 55.4079 76.9238 118.0897 136.0778 152.3886 192.6239 234.9762 248.7720 304.8528 340.3574 349.5091 377.0744 426.3256 558.0206 612.5530 628.0555 675.0411 707.8419 800.9292 811.8163 838.3065 911.7894 963.5410 1017.5272 1028.1920 1110.7500 1118.8607 1124.4924 1139.3988 1187.9095 1206.2336 1238.8961 1250.0637 1321.3698 1342.6694 1358.3178 1393.9977 1400.8912 1424.9054 1428.2128 1462.1277 1462.8743 1473.7455 1480.0788 1487.7622 1493.1467 1644.4303 2986.5214 2996.9215 3009.8819 3050.3728 3068.7967 3075.7398 3094.0759 3108.8420 3120.4231 3123.6923 3571.5819 2.8906 4.4169 3.8729 4.7773 3.2472 3.8785 1.1715 3.0275 5.4570 1.2355 4.9173 4.9991 3.8767 2.0911 4.6767 2.5916 1.6146 4.3316 4.0365 11.4531 1.0993 3.3711 5.0268 3.8547 3.0338 2.3470 2.5101 2.6166 1.3140 3.7874 1.4589 2.0326 3.4625 2.4436 1.1344 8.3730 1.4859 1.3279 1.1838 1.2586 1.1143 1.1803 1.0490 1.0403 1.3054 1.2314 1.0620 1.1908 8.6467 1.0344 1.0358 1.0580 1.0590 1.1070 1.1010 1.0985 1.1027 1.1012 1.1055 1.0779 0.0019 0.0046 0.0070 0.0167 0.0267 0.0423 0.0160 0.0662 0.1775 0.0451 0.2693 0.3412 0.2790 0.1752 0.5008 0.4755 0.3570 1.0067 1.0837 3.3810 0.4155 1.3090 2.0813 1.8881 1.6595 1.4317 1.5635 1.9021 0.9692 2.8216 1.1159 1.6899 2.9683 2.2098 1.0444 8.6135 1.5783 1.4435 1.3554 1.4553 1.3330 1.4185 1.3212 1.3116 1.6705 1.5894 1.3850 1.5642 13.7763 5.4359 5.4813 5.6472 5.8054 6.1425 6.1364 6.1961 6.2792 6.3173 6.3553 8.1009 0.7116 4.2151 5.8222 8.5760 3.0810 9.6214 0.1115 2.7525 3.9286 1.4559 11.0860 5.8832 3.4125 13.5847 2.7590 39.2391 93.7391 13.0090 15.1404 21.8126 5.0110 10.6951 22.4796 83.5460 176.3740 8.6968 88.6896 25.1044 0.7182 37.1452 5.3558 222.4666 108.4771 162.6098 0.5028 79.7819 35.2963 1.0111 4.9046 31.5125 28.4168 33.6606 10.0516 12.0749 206.3959 91.9496 16.6756 71.4526 234.5887 31.2779 19.5330 22.6882 16.9447 9.6765 15.8428 29.4838 45.0904 4.8978 0.6792 49.2653 8 8 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