Gaussian 09 GINC-KIMIK2031 CBGUSER 000106894 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:12,11,10,9,8,6,4,7,5,3,2,1/CRV:1.3,6.3,8.3,9.3/rA:32CCCCC3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s2;s3;s5;s7;s7;s1;s2;s3;s4;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4594.inp" -scrdir="/scratch/" chk=000106894.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000106894 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 2 3 7 13 4 8 14 6 9 15 5 16 17 6 10 18 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.5518 1.5551 1.517 1.1177 1.5434 1.5321 1.1176 1.506 1.5349 1.1223 1.5039 1.1099 1.1075 1.3395 1.4983 1.0878 1.4992 1.336 1.0973 1.0947 1.0949 1.0951 1.0959 1.0951 1.0974 1.0977 1.0986 1.0984 1.0985 1.0972 1.0771 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 7 1 1 1 4 4 8 1 1 1 6 6 9 2 2 2 5 5 16 4 4 6 3 3 5 1 1 11 2 2 2 19 19 20 3 3 3 22 22 23 5 5 5 25 25 26 7 7 7 28 28 29 7 7 31 1 1 1 1 1 1 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 3 7 13 7 13 13 4 8 14 8 14 14 6 9 15 9 15 15 5 16 17 16 17 17 6 10 10 5 18 18 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 32 109.8896 111.3027 107.675 110.499 107.7676 109.599 109.6873 111.618 108.4016 109.9655 108.4617 108.6326 111.9028 110.4892 108.3783 110.4012 107.1635 108.3636 112.7035 110.0391 109.2768 108.5939 110.441 105.5383 122.7667 115.106 122.1228 124.0569 114.4827 121.4477 115.0335 123.114 121.8522 111.02 111.9786 111.3839 107.336 107.2571 107.6337 111.5491 111.145 111.3046 107.8259 107.4271 107.3874 112.5788 111.5242 110.9041 107.0605 107.0688 107.43 111.2192 110.9613 112.6106 107.4118 107.1781 107.2002 123.6967 123.5523 112.7509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 3 7 7 7 13 13 13 2 2 2 7 7 7 13 13 13 2 2 3 3 13 13 1 1 1 8 8 8 14 14 14 1 1 1 4 4 4 14 14 14 1 1 9 9 15 15 1 1 1 6 6 6 15 15 15 2 2 16 16 17 17 4 4 10 10 4 4 4 6 6 6 1 1 1 12 12 12 1 1 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 4 8 14 4 8 14 4 8 14 6 9 15 6 9 15 6 9 15 11 12 11 12 11 12 5 16 17 5 16 17 5 16 17 19 20 21 19 20 21 19 20 21 5 18 5 18 5 18 22 23 24 22 23 24 22 23 24 6 10 6 10 6 10 3 18 3 18 25 26 27 25 26 27 28 29 30 28 29 30 31 32 31 32 -61.4702 176.3969 56.7909 175.7923 53.6594 -65.9465 55.6513 -66.4815 173.9125 45.5512 169.0089 -72.4007 168.7617 -67.7806 50.8098 -71.5126 51.9451 170.5356 -119.0676 60.7419 118.546 -61.6446 -0.0703 179.7392 46.8303 -74.5366 170.0182 169.9435 48.5767 -66.8686 -71.3935 167.2396 51.7944 -62.5862 57.3689 177.9567 175.4411 -64.6038 55.984 56.8832 176.8383 -62.5739 -16.6743 164.6107 -140.1817 41.1033 102.0002 -76.7148 -63.8074 56.5655 176.2178 60.5153 -179.1118 -59.4595 177.5932 -62.0339 57.6184 -17.8681 162.893 104.3166 -74.9223 -140.4052 40.3559 2.3511 -179.0197 -178.4627 0.1665 170.934 50.5658 -69.1252 -8.3103 -128.6786 111.6305 -57.835 61.6692 -178.1598 122.3529 -118.1429 2.0281 179.9084 -0.0677 -0.2949 179.7291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 6102 LenP2D= 20970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.29D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00322 0.00340 0.00462 0.00545 0.00551 0.00777 0.01080 0.01228 0.01392 0.01659 0.02904 0.02922 0.02941 0.03009 0.03895 0.04230 0.04713 0.04821 0.04914 0.05418 0.05454 0.05497 0.05533 0.05546 0.05563 0.05873 0.06182 0.07056 0.07073 0.07260 0.07339 0.09660 0.09923 0.12476 0.13368 0.15290 0.15982 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16031 0.16076 0.16198 0.16326 0.17316 0.17844 0.19270 0.22723 0.24898 0.24990 0.25599 0.26694 0.27564 0.28350 0.29030 0.29530 0.30624 0.31315 0.31461 0.31649 0.31807 0.32411 0.32562 0.32788 0.32913 0.33711 0.33820 0.33840 0.33915 0.33968 0.34009 0.34052 0.34150 0.34233 0.34247 0.34278 0.34449 0.34875 0.35256 0.36306 0.37450 0.55000 0.57850 RFO step: Lambda=-6.93575858D-08. 1 2 0.00067016 0.00000040 0.00000036 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.95578 2.95223 2.90521 2.10298 2.92693 2.91829 2.09925 2.87387 2.93081 2.10224 2.87467 2.10350 2.09875 2.57111 2.86589 2.08086 2.86882 2.57130 2.08617 2.09362 2.09093 2.09105 2.08801 2.09020 2.08643 2.09537 2.09504 2.09426 2.09394 2.08648 2.07165 2.07255 1.92949 1.96237 1.86312 1.95117 1.86628 1.88608 1.92232 1.96965 1.86824 1.92263 1.88765 1.89057 1.95320 1.94324 1.87671 1.92795 1.89033 1.86889 1.99235 1.90933 1.90400 1.90608 1.90824 1.83747 2.11391 2.03116 2.13811 2.18306 2.02252 2.07751 2.02821 2.13538 2.11953 1.94525 1.93426 1.93196 1.88929 1.88406 1.87669 1.93150 1.93531 1.93643 1.89485 1.88008 1.88385 1.95304 1.93809 1.94094 1.88484 1.88562 1.85750 1.93217 1.93274 1.95747 1.85858 1.89026 1.88915 2.12021 2.13261 2.03037 -1.04762 3.07893 1.00065 3.04141 0.88478 -1.19350 0.97611 -1.18053 3.02438 0.76751 2.93474 -1.30633 2.96795 -1.14800 0.89411 -1.25425 0.91299 2.95510 -1.95318 1.17628 2.14767 -1.00604 0.09855 -3.05517 0.78227 -1.35918 2.92251 2.96603 0.82457 -1.17692 -1.25392 2.88781 0.88632 -1.08863 1.01670 3.09740 3.03809 -1.13976 0.94094 0.97665 3.08198 -1.12051 -0.24296 2.88406 -2.41872 0.70830 1.82279 -1.33338 -1.09219 1.01167 3.10495 1.08924 -3.09009 -0.99681 -3.13905 -1.03519 1.05809 -0.25573 2.89198 1.88750 -1.24798 -2.39366 0.75405 -0.02501 3.13158 3.11009 -0.01651 3.09318 0.98557 -1.07940 -0.04221 -2.14982 2.06839 -1.02721 1.03011 -3.14065 2.12639 -2.09948 0.01294 -3.13153 0.00941 -0.00269 3.13825 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 0.00003 -0.00001 -0.00005 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00011 0.00004 -0.00001 -0.00005 0.00003 -0.00004 -0.00003 0.00012 -0.00007 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00008 0.00003 0.00001 0.00003 0.00003 0.00003 0.00003 0.00005 0.00002 0.00001 0.00002 0.00001 0.00006 0.00006 0.00007 0.00001 0.00012 -0.00003 -0.00014 0.00004 0.00000 -0.00002 0.00001 0.00006 -0.00009 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0.00015 0.00042 0.00045 0.00037 -0.00020 -0.00010 -0.00013 -0.00037 -0.00027 -0.00030 -0.00007 -0.00011 0.00011 0.00007 -0.00013 -0.00005 -0.00001 0.00006 0.00000 -0.00002 0.00001 0.00012 -0.00011 0.00001 0.00008 0.00003 -0.00004 0.00003 0.00004 0.00002 0.00006 0.00004 0.00000 0.00003 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00005 0.00003 0.00003 -0.00003 0.00001 0.00004 -0.00016 0.00017 0.00000 -0.00016 -0.00012 0.00005 0.00015 0.00004 0.00005 -0.00009 0.00012 -0.00013 0.00006 0.00000 0.00004 -0.00005 -0.00010 0.00007 -0.00002 0.00004 0.00007 -0.00014 0.00009 0.00005 0.00006 0.00000 -0.00006 0.00006 -0.00014 0.00009 0.00001 -0.00009 0.00004 0.00001 0.00005 -0.00003 0.00000 0.00007 -0.00003 0.00000 -0.00004 -0.00001 -0.00007 0.00000 -0.00003 0.00007 0.00010 -0.00006 0.00000 -0.00009 -0.00005 -0.00007 0.00009 0.00012 0.00000 -0.00002 0.00001 -0.00043 -0.00042 -0.00044 -0.00019 -0.00018 -0.00021 -0.00022 -0.00021 -0.00023 0.00010 0.00020 0.00024 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0.00015 -0.00004 -0.00020 0.00008 -0.00009 0.00016 0.00010 -0.00010 0.00004 0.00006 -0.00001 -0.00011 0.00013 0.00001 -0.00010 0.00010 0.00004 -0.00005 0.00008 -0.00004 -0.00003 -0.00001 0.00002 0.00015 0.00002 -0.00004 -0.00004 -0.00012 -0.00002 0.00004 -0.00007 -0.00001 0.00005 0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00004 0.00019 0.00018 -0.00037 -0.00029 -0.00016 -0.00031 0.00003 0.00016 0.00001 -0.00005 0.00009 -0.00007 -0.00002 0.00017 0.00031 -0.00010 0.00010 0.00023 -0.00014 0.00006 0.00019 -0.00074 -0.00009 -0.00058 0.00008 -0.00066 0.00000 0.00073 0.00103 0.00097 0.00052 0.00081 0.00076 0.00070 0.00099 0.00094 0.00032 0.00026 0.00028 0.00059 0.00053 0.00054 0.00047 0.00041 0.00042 -0.00009 0.00024 -0.00034 0.00000 -0.00046 -0.00013 0.00019 0.00026 0.00022 0.00035 0.00041 0.00037 0.00028 0.00035 0.00030 -0.00090 -0.00070 -0.00125 -0.00105 -0.00109 -0.00090 0.00058 0.00024 0.00037 0.00002 0.00149 0.00149 0.00149 0.00170 0.00169 0.00170 -0.00027 -0.00030 -0.00028 -0.00091 -0.00095 -0.00092 -0.00057 -0.00013 0.00011 0.00055 2.95575 2.95221 2.90519 2.10299 2.92696 2.91823 2.09923 2.87412 2.93063 2.10224 2.87474 2.10353 2.09870 2.57111 2.86593 2.08087 2.86885 2.57126 2.08620 2.09366 2.09097 2.09107 2.08806 2.09025 2.08645 2.09540 2.09505 2.09430 2.09394 2.08649 2.07175 2.07265 1.92946 1.96249 1.86313 1.95087 1.86649 1.88608 1.92214 1.96955 1.86834 1.92269 1.88766 1.89069 1.95319 1.94340 1.87649 1.92801 1.89018 1.86904 1.99231 1.90913 1.90408 1.90599 1.90840 1.83757 2.11381 2.03120 2.13816 2.18305 2.02241 2.07763 2.02822 2.13528 2.11963 1.94528 1.93421 1.93204 1.88924 1.88404 1.87669 1.93152 1.93546 1.93645 1.89482 1.88005 1.88373 1.95302 1.93813 1.94087 1.88483 1.88567 1.85752 1.93218 1.93269 1.95748 1.85857 1.89026 1.88919 2.12040 2.13279 2.03000 -1.04790 3.07878 1.00034 3.04145 0.88494 -1.19349 0.97606 -1.18044 3.02431 0.76749 2.93492 -1.30602 2.96785 -1.14790 0.89435 -1.25438 0.91304 2.95529 -1.95393 1.17619 2.14710 -1.00597 0.09789 -3.05517 0.78301 -1.35816 2.92349 2.96654 0.82538 -1.17616 -1.25322 2.88881 0.88727 -1.08831 1.01697 3.09768 3.03868 -1.13923 0.94148 0.97712 3.08239 -1.12008 -0.24305 2.88430 -2.41906 0.70830 1.82233 -1.33350 -1.09200 1.01193 3.10516 1.08958 -3.08968 -0.99644 -3.13877 -1.03485 1.05839 -0.25662 2.89128 1.88625 -1.24903 -2.39475 0.75315 -0.02443 3.13181 3.11046 -0.01648 3.09467 0.98706 -1.07791 -0.04051 -2.14813 2.07009 -1.02748 1.02980 -3.14093 2.12547 -2.10043 0.01202 -3.13210 0.00927 -0.00257 3.13880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000012 0.004526 0.000670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.577049e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 2 3 7 13 4 8 14 6 9 15 5 16 17 6 10 18 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.5641 1.5623 1.5374 1.1128 1.5489 1.5443 1.1109 1.5208 1.5509 1.1125 1.5212 1.1131 1.1106 1.3606 1.5166 1.1011 1.5181 1.3607 1.104 1.1079 1.1065 1.1065 1.1049 1.1061 1.1041 1.1088 1.1086 1.1082 1.1081 1.1041 1.0963 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 7 1 1 1 4 4 8 1 1 1 6 6 9 2 2 2 5 5 16 4 4 6 3 3 5 1 1 11 2 2 2 19 19 20 3 3 3 22 22 23 5 5 5 25 25 26 7 7 7 28 28 29 7 7 31 1 1 1 1 1 1 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 3 7 13 7 13 13 4 8 14 8 14 14 6 9 15 9 15 15 5 16 17 16 17 17 6 10 10 5 18 18 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 32 110.5514 112.4353 106.7489 111.7938 106.93 108.0645 110.1407 112.8525 107.042 110.1587 108.1544 108.3217 111.91 111.3396 107.5273 110.4637 108.3082 107.0798 114.153 109.3966 109.0913 109.2101 109.334 105.2791 121.1179 116.3767 122.5044 125.0804 115.8821 119.0325 116.2078 122.3485 121.44 111.4544 110.8251 110.6929 108.2481 107.9489 107.5266 110.6665 110.8851 110.9493 108.5672 107.7209 107.9365 111.9009 111.0442 111.2076 107.9931 108.038 106.4272 110.7053 110.738 112.1548 106.4885 108.3038 108.2402 121.4788 122.1894 116.3318 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3 3 3 7 7 7 13 13 13 2 2 2 7 7 7 13 13 13 2 2 3 3 13 13 1 1 1 8 8 8 14 14 14 1 1 1 4 4 4 14 14 14 1 1 9 9 15 15 1 1 1 6 6 6 15 15 15 2 2 16 16 17 17 4 4 10 10 4 4 4 6 6 6 1 1 1 12 12 12 1 1 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 4 8 14 4 8 14 4 8 14 6 9 15 6 9 15 6 9 15 11 12 11 12 11 12 5 16 17 5 16 17 5 16 17 19 20 21 19 20 21 19 20 21 5 18 5 18 5 18 22 23 24 22 23 24 22 23 24 6 10 6 10 6 10 3 18 3 18 25 26 27 25 26 27 28 29 30 28 29 30 31 32 31 -60.0239 176.4099 57.3332 174.2602 50.6941 -68.3826 55.927 -67.6391 173.2842 43.9749 168.1484 -74.8472 170.0509 -65.7756 51.2288 -71.863 52.3104 169.3148 -111.9092 67.3962 123.0527 -57.642 5.6465 -175.0482 44.821 -77.8754 167.4477 169.9408 47.2444 -67.4325 -71.8441 165.4595 50.7827 -62.3739 58.2528 177.468 174.07 -65.3033 53.9119 55.9578 176.5845 -64.2003 -13.9208 165.2443 -138.5824 40.5827 104.4381 -76.3968 -62.5781 57.9642 177.9003 62.4087 -177.0491 -57.113 -179.8544 -59.3121 60.6239 -14.6521 165.6981 108.1458 -71.504 -137.1464 43.2038 -1.433 179.4261 178.195 -0.9459 177.2261 56.4691 -61.8453 -2.4185 -123.1754 118.5101 -58.8548 59.0207 -179.9462 121.833 -120.2915 0.7416 -179.4235 0.5389 -0.154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,4,7,5,3,2,1/CRV:1.3,6.3,8.3,9.3/rA:32CCCCC3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s2;s3;s5;s7;s7;s1;s2;s3;s4;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.551789 0.000000 1.555135 2.543325 0.000000 2.530557 1.543372 2.997404 0.000000 2.879308 2.536829 2.514390 1.503921 0.000000 2.536532 2.867315 1.506048 2.497364 1.339550 0.000000 1.517001 2.533728 2.524289 3.883956 4.342153 3.857385 0.000000 2.550920 1.532099 3.914394 2.518755 3.865137 4.345051 2.958926 0.000000 2.538764 3.896379 1.534882 4.305022 3.680345 2.497130 3.069950 5.085337 0.000000 4.368405 3.878420 3.900068 2.533508 1.498262 2.484666 5.839399 5.049626 4.897633 0.000000 2.544292 3.635294 3.623000 4.850227 5.386830 4.921568 1.499155 3.631508 3.673608 6.851180 0.000000 2.510127 3.108171 3.101305 4.563663 4.973930 4.438593 1.336032 3.532304 3.753142 6.438520 2.479203 0.000000 1.117705 2.170375 2.174522 2.704214 3.076343 2.860785 2.165191 2.825280 2.689838 4.448343 2.544673 3.404607 0.000000 2.179947 1.117648 2.736269 2.173388 2.872181 3.081482 2.816194 2.165790 4.209906 4.125093 4.161587 2.889450 3.088708 0.000000 2.185987 2.874438 1.122290 3.544977 3.093705 2.127272 2.682442 4.241007 2.168129 4.399674 4.001642 2.733789 3.092962 2.614759 0.000000 2.897372 2.188100 3.575659 1.109886 2.134968 3.103594 4.241925 2.676003 4.635000 2.902138 4.900388 5.146356 2.627370 3.091081 4.334405 0.000000 3.485637 2.176487 3.927400 1.107488 2.156776 3.314972 4.697399 2.810516 5.321050 2.674796 5.726194 5.190280 3.757928 2.442670 4.276466 1.765483 0.000000 3.500373 3.946258 2.193018 3.494463 2.120881 1.087793 4.704947 5.432060 2.666996 2.725157 5.720560 5.208316 3.761532 4.062831 2.622430 4.041166 4.217311 0.000000 2.829625 2.181186 4.233170 3.483044 4.700486 4.961044 2.637619 1.097338 5.302074 5.979423 3.225145 2.961395 3.255728 2.489301 4.382341 3.725399 3.783184 6.023861 0.000000 2.801774 2.191106 4.259577 2.822498 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.17431 0.81397 0.71925 0.65974 0.86628 0.86847 0.89645 0.01360 0.04311 0.15393 1.17433 0.81409 0.72322 0.56403 0.85658 0.85931 0.89647 0.02251 0.02560 0.13835 1.17431 0.81403 0.72594 0.57549 0.87301 0.85998 0.89331 0.02682 0.02925 0.13738 1.17425 0.81407 0.72248 0.67205 0.88255 0.89123 0.90892 0.12117 0.15947 0.22421 1.17440 0.81402 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-75.2562 -0.8166 -1.0593 -0.2776 0.9289 -1.0412 0.1123 -0.8166 -1.0593 -0.2776 -0.7228 -5.6709 6.6896 -9.8636 -0.4135 1.2591 1.3825 1.4712 2.7034 0.4979 -1934.4218 -981.1614 -299.8366 5.7863 3.6966 11.8439 -1.4201 5.3706 -2.3519 -497.1425 -383.2132 -216.8596 0.3804 -10.4239 -2.6262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,4,7,5,3,2,1/CRV:1.3,6.3,8.3,9.3/rA:32CCCCC3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s2;s3;s5;s7;s7;s1;s2;s3;s4;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.564131 0.000000 1.562251 2.569582 0.000000 2.552223 1.548866 3.021494 0.000000 2.921462 2.577058 2.557800 1.521212 0.000000 2.554706 2.887495 1.520789 2.510880 1.360575 0.000000 1.537371 2.577874 2.566618 3.930725 4.419020 3.910098 0.000000 2.589885 1.544294 3.959399 2.536225 3.911495 4.382549 3.008025 0.000000 2.570865 3.941127 1.550916 4.346074 3.724427 2.523360 3.115810 5.155219 0.000000 4.425769 3.945429 3.958080 2.581457 1.516562 2.523632 5.933339 5.117054 4.940913 0.000000 2.594149 3.644378 3.726468 4.870836 5.464832 5.017327 1.518112 3.606121 3.827259 6.933493 0.000000 2.540375 3.213581 3.120449 4.662291 5.083339 4.487468 1.360671 3.659662 3.742256 6.578040 2.512170 0.000000 1.112848 2.165216 2.166011 2.713161 3.090575 2.865329 2.159392 2.860065 2.710272 4.469295 2.573654 3.417412 0.000000 2.167722 1.110877 2.745027 2.169156 2.909510 3.084582 2.857961 2.167360 4.236693 4.205893 4.175980 3.001729 3.065548 0.000000 2.173704 2.905650 1.112459 3.577743 3.158437 2.147849 2.712526 4.281548 2.157864 4.494996 4.088223 2.738252 3.068006 2.642058 0.000000 2.940841 2.187049 3.627649 1.113124 2.160424 3.152072 4.289067 2.672730 4.711457 2.933372 4.912987 5.243706 2.669736 3.080738 4.383068 0.000000 3.503227 2.181218 3.939463 1.110613 2.160146 3.311118 4.745153 2.830193 5.352375 2.726860 5.740584 5.296577 3.772766 2.431976 4.297636 1.767502 0.000000 3.540987 3.981137 2.233230 3.509842 2.125521 1.101144 4.784722 5.483326 2.715987 2.728361 5.860183 5.271487 3.787518 4.083052 2.670494 4.092568 4.208551 0.000000 2.879318 2.202427 4.290712 3.507303 4.760350 5.009880 2.700953 1.103956 5.389108 6.060545 3.210780 3.102452 3.305217 2.496432 4.429836 3.734942 3.801239 6.091478 0.000000 2.838890 2.197452 4.299381 2.835264 4.187063 4.690838 3.300366 1.107895 5.278418 5.324709 3.475413 4.241486 2.665771 3.097845 4.845772 2.521828 3.290203 5.773027 1.792238 0.000000 3.548992 2.194702 4.760694 2.740202 4.220718 4.936696 4.050598 1.106475 6.074151 5.199010 4.693240 4.534434 3.836634 2.540122 5.007237 2.891916 2.584967 6.016079 1.787697 1.786071 0.000000 2.846311 4.204793 2.200252 4.393034 3.795533 2.802128 3.552321 5.293020 1.106534 4.893285 3.929411 4.460714 2.528660 4.743352 3.090188 4.500580 5.469767 2.990052 5.645251 5.191212 6.223470 0.000000 2.811800 4.310005 2.201823 5.026495 4.635665 3.488088 2.764931 5.333917 1.104927 5.947322 3.289758 3.256278 3.023620 4.552171 2.497185 5.382657 6.023765 3.762379 5.348387 5.462457 6.334111 1.795522 0.000000 3.537420 4.759443 2.203511 5.001609 4.094160 2.763997 4.096846 6.090563 1.106087 5.100713 4.881375 4.507208 3.746901 4.905820 2.507438 5.452916 5.934147 2.511159 6.348377 6.282905 6.942410 1.786875 1.788028 0.000000 4.971562 4.751218 4.182688 3.532376 2.183601 2.662754 6.450221 6.042697 4.922605 1.104094 7.466045 7.049797 5.016297 4.942033 4.678282 3.896434 3.776262 2.398598 6.929186 6.248904 6.212672 4.880327 5.992635 4.849430 0.000000 4.837669 4.339777 4.604848 2.842735 2.176495 3.269198 6.370042 5.284582 5.472412 1.108822 7.184229 7.175749 4.644516 4.812729 5.300298 2.765715 2.985176 3.531132 6.313836 5.285686 5.322813 5.214433 6.472731 5.731050 1.790210 0.000000 4.997063 4.223509 4.603008 2.884832 2.178418 3.245435 6.438304 5.303097 5.758258 1.108649 7.541950 6.932852 5.196165 4.276252 4.942400 3.392071 2.591582 3.480436 6.234225 5.657861 5.175020 5.840006 6.713918 5.901954 1.790579 1.775913 0.000000 2.863640 4.171271 3.711277 5.167966 5.534993 4.960138 2.173138 4.346820 3.397275 6.944475 1.108235 3.248780 2.541332 4.802726 4.248351 5.108221 6.152995 5.674390 4.150687 4.063795 5.450158 3.284267 2.836635 4.433077 7.361474 7.140678 7.685553 0.000000 2.865315 3.556402 4.254767 4.686940 5.523321 5.338608 2.173423 3.117987 4.542767 6.923556 1.108064 3.240470 2.615548 4.258717 4.736234 4.537618 5.488770 6.273633 2.787818 2.734593 4.153323 4.477474 4.191142 5.638775 7.577446 7.032827 7.499854 1.775685 0.000000 3.549545 4.514908 4.572528 5.852058 6.464487 5.955575 2.188137 4.345726 4.585305 7.954990 1.104116 2.647871 3.663003 4.883610 4.742851 5.950263 6.657521 6.762134 3.710957 4.299232 5.376335 4.794826 3.848258 5.563411 8.474594 8.251178 8.519670 1.793272 1.792415 0.000000 3.547310 4.214138 4.145776 5.704518 6.176489 5.557255 2.147344 4.410698 4.550705 7.673443 2.748699 1.096272 4.304857 3.994636 3.728599 6.232148 6.308271 6.300584 3.648657 4.936238 5.259917 5.251765 3.861419 5.281121 8.139074 8.256847 8.019058 3.531399 3.518271 2.417394 0.000000 2.792251 3.167053 2.995752 4.505341 4.788743 4.188313 2.155049 3.875220 3.867176 6.210400 3.526113 1.096744 3.844775 2.605773 2.285714 5.282631 5.005007 4.907038 3.449507 4.651178 4.580970 4.733247 3.577825 4.444503 6.640495 6.938039 6.442493 4.190178 4.182478 3.744018 1.863140 0.000000 1.3429955 0.6742721 0.5132427 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 6328 NPrTT= 31188 LenC2= 6089 LenP2D= 20869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.40D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -468.229192039125 -468.347851956508 -0.118659917384 -468.569342258599 -0.221490302091 -468.567320103223 0.002022155376 -468.572525547006 -0.005205443783 -468.572799480829 -0.000273933823 -468.572804730009 -0.000005249180 -468.572697450174 0.000107279836 -468.572697736444 -0.000000286270 -468.572697738162 -0.000000001718 -468.572697785184 -0.000000047022 -468.572697792458 -0.000000007274 -468.572697792628 -0.000000000170 -468.572697792624 0.000000000004 -468.572697792613 0.000000000011 -468.572697793 15 4.664572311067e+02 -2.564949998503e+03 8.905745347427e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.01791751e-02 1.15964069e-01 -1.58108724e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006270285 -0.000288954 0.006715078 -0.003268730 0.004642019 -0.002041481 0.002728244 -0.000355935 0.002819093 0.005883381 0.002310370 0.002858385 -0.014825442 0.009309904 -0.003436869 0.012760963 -0.009061219 0.003845919 -0.001868895 -0.001632517 -0.019768426 0.004710521 0.001715174 0.005235841 0.003219681 -0.003244660 0.002486919 -0.007024801 -0.004536688 -0.000441626 0.009399038 -0.000149302 -0.001903980 0.004362678 -0.000373248 0.017967592 0.000527226 -0.000010550 0.003978909 0.000120608 -0.000944927 -0.004821224 0.001819936 0.000410379 -0.006388460 0.000964561 0.001452283 -0.001417628 -0.001489109 0.000468026 0.000753833 -0.007604253 -0.005188438 0.000842181 0.004284006 0.000459927 0.002008324 -0.001163919 -0.000804687 -0.008502104 -0.004352579 0.005969627 0.002012651 -0.002631255 0.001550113 -0.006939979 0.006064665 -0.000814772 0.001123801 -0.003401133 -0.005991803 0.002914069 -0.001152760 -0.004975834 0.000405953 -0.002109295 0.004719152 -0.004774882 -0.002798454 0.004879639 0.003847799 -0.002612329 -0.003765194 -0.004298143 -0.001956021 0.004154885 -0.004493913 0.004772420 -0.000007997 0.002508578 0.014628638 -0.000355119 -0.001617534 -0.011717302 0.000460345 0.008521324 0.019768426 0.005484722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -468.578564641619 -468.578572639013 -0.000007997394 -468.578572595456 0.000000043557 -468.578572652282 -0.000000056826 -468.578572655181 -0.000000002899 -468.578572655317 -0.000000000137 -468.578572655326 -0.000000000008 -468.578572655 7 4.658976809977e+02 -2.547664724274e+03 8.822661171242e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -9.904709 -9.896687 -9.896490 -9.896114 -9.894727 -9.888209 -9.885134 -9.882540 -9.880029 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0.844321 0.871811 0.899499 0.907668 0.930859 0.953271 0.990377 0.993639 1.011717 1.026626 1.041661 1.046844 1.059330 1.081428 1.096877 1.098983 1.121317 1.129643 1.150347 1.163394 1.165783 1.185488 1.201737 1.228029 1.246041 1.267376 1.287004 1.306394 1.344028 1.397215 1.456744 1.558272 22.392319 22.497317 22.579276 22.601866 22.635327 22.641349 22.664331 22.685751 22.705929 22.708936 22.718649 22.771860 15.957035 15.958293 15.956733 15.958930 15.957380 15.956346 15.955850 15.956153 15.955036 15.955548 15.956471 15.956953 1.338995 1.458531 1.380638 1.452895 1.394293 1.373636 1.425946 1.462147 1.394903 1.352770 1.288014 1.079404 1.043586 0.977826 0.967172 1.156621 1.042234 1.036521 0.992816 1.150125 1.040935 1.053165 1.050390 1.144393 1.181440 1.205949 1.213222 1.262081 1.181851 1.169062 1.373428 1.455633 1.188869 1.178624 1.339771 1.393430 1.040400 1.028933 1.077112 1.032965 1.068210 1.021502 1.074411 1.002836 1.065072 1.115005 1.095471 0.993535 0.998180 1.060171 1.145742 1.060370 1.173536 1.223384 1.006385 1.130499 1.180802 1.271312 1.369500 1.374463 0.952818 1.153098 1.324638 1.317629 1.382432 1.223862 1.556167 1.238207 1.394498 1.452676 1.540801 1.219628 1.489932 1.723207 1.746396 1.714214 1.612804 1.581268 1.925461 1.660152 1.861767 1.755465 1.825993 2.386120 2.007392 1.717331 1.820702 2.023299 2.191981 2.150825 1.889268 2.173042 2.261831 2.363557 1.998337 2.511757 2.263517 2.076428 2.215103 1.962133 2.288318 2.301064 1.903382 2.329793 2.312475 3.035169 3.011611 3.155285 2.954708 3.113590 2.822502 3.077894 3.019037 2.858965 2.563058 2.726284 2.740897 2.587521 2.594435 2.877661 2.711466 2.685547 2.692381 2.867885 2.657441 2.723133 2.705410 2.736060 2.703564 2.622676 2.660335 2.620589 2.727007 2.833480 2.964351 3.047461 57.410148 57.402853 57.410797 57.410886 57.393720 57.391599 57.397600 57.392092 57.383021 57.390974 57.402095 57.391525 4.658976809977D+02 PT1165.300S Wed Oct 4 15:00:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.209105 -0.074489 -0.109514 -0.570420 0.463025 -0.430843 0.529151 -0.780672 -0.760618 -0.855339 -0.868260 -0.774678 0.205951 0.225973 0.219823 0.213923 0.210912 0.221099 0.242279 0.207231 0.214652 0.217377 0.234198 0.214322 0.230322 0.220353 0.223523 0.233360 0.235086 0.227555 0.223496 0.220328 0.00000 -9.88821 -9.88513 -9.88254 -9.88003 -9.87605 -9.87465 -9.87464 -0.76417 -0.71958 -0.69305 -0.68009 -0.61199 -0.61083 -0.59999 -0.59734 -0.52055 -0.51114 -0.46328 -0.45294 -0.41577 -0.40223 -0.39308 -0.38077 -0.37294 -0.36590 -0.35788 -0.35150 -0.34066 -0.33702 -0.33048 -0.32386 -0.32030 -0.31325 -0.30311 -0.29207 -0.28937 -0.26809 -0.26462 -0.25060 -0.20431 -0.19268 -0.01568 0.00110 0.08462 0.09033 0.09996 0.10229 0.10720 0.11694 0.12240 0.13259 0.14283 0.14520 0.14699 0.15797 0.15918 0.16183 0.16863 0.17184 0.17661 0.18677 0.18698 0.19428 0.19719 0.19966 0.20654 0.21919 0.22611 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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 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 -9.90471 -9.89669 -9.89649 -9.89611 -9.89473 -9.88821 -9.88513 -9.88254 -9.88003 -9.87605 -9.87465 -9.87464 -0.76417 -0.71958 -0.69305 -0.68009 -0.61199 -0.61083 -0.59999 -0.59734 -0.52055 -0.51114 -0.46328 -0.45294 -0.41577 -0.40223 -0.39308 -0.38077 -0.37294 -0.36590 -0.35788 -0.35150 -0.34066 -0.33702 -0.33048 -0.32386 -0.32030 -0.31325 -0.30311 -0.29207 -0.28937 -0.26809 -0.26462 -0.25060 -0.20431 -0.19268 -0.01568 0.00110 0.08462 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-1.0191 -0.4940 -1.8229 -3.8690 4.5818 -10.7666 0.4102 0.0322 1.1210 1.0721 2.8709 0.3195 -1981.1164 -1005.3527 -305.0110 4.3490 0.4545 10.4701 9.6750 2.7537 8.1331 -510.8119 -397.4953 -221.7175 3.6523 -12.3056 -4.6603 0 -468.5785727 9.648E-9 2.245E-5 0.9872799,-0.8134827,-0.1737971,-0.5481946,-0.7576782,-0.3672431 C01 [X(C12H20)] -0.0902379 0.1442539 -0.184484 @ -0.000041220 0.000045100 0.000003450 0.000007724 0.000010967 0.000016980 0.000107567 -0.000081559 -0.000016113 -0.000001503 0.000018288 0.000032696 -0.000031332 -0.000024645 0.000011992 -0.000027863 0.000020167 -0.000022875 0.000008474 0.000012111 -0.000004431 -0.000005599 -0.000024031 0.000018824 -0.000014186 0.000067471 0.000024734 -0.000021935 -0.000018259 0.000008774 0.000029367 -0.000008802 -0.000010995 -0.000044592 0.000013108 -0.000051804 0.000011882 0.000011885 -0.000014435 -0.000012690 0.000000055 0.000000465 0.000008212 0.000023933 0.000004420 0.000015146 -0.000014684 -0.000014086 0.000002086 -0.000010518 -0.000010055 0.000004477 -0.000017412 -0.000000646 -0.000001808 -0.000001011 -0.000002659 -0.000010056 -0.000000378 -0.000018447 -0.000013083 0.000011037 0.000001267 0.000005160 -0.000002253 -0.000010933 0.000018143 -0.000009925 0.000000388 0.000001340 -0.000012700 0.000005262 0.000010953 -0.000015003 0.000008775 -0.000001161 -0.000006682 -0.000003815 0.000006168 0.000004559 0.000003689 -0.000007092 -0.000001798 -0.000012954 -0.000018056 0.000009348 -0.000003041 -0.000005953 0.000010181 0.000006480 0.000027009 -0.000003478 0.000018398 -0.000005578 -0.000005074 0.000030693 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,4,7,5,3,2,1/CRV:1.3,6.3,8.3,9.3/rA:32CCCCC3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s2;s3;s5;s7;s7;s1;s2;s3;s4;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000106894 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:12,11,10,9,8,6,4,7,5,3,2,1/CRV:1.3,6.3,8.3,9.3/rA:32CCCCC3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s2;s3;s5;s7;s7;s1;s2;s3;s4;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2104.inp" -scrdir="/scratch/" chk=000106894-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 000106894 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000030 0.014554 0.004452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.991275e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.9223395446 160 368 160 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,4,7,5,3,2,1/CRV:1.3,6.3,8.3,9.3/rA:32CCCCC3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s2;s3;s5;s7;s7;s1;s2;s3;s4;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.564130 0.000000 1.562252 2.569582 0.000000 2.552223 1.548866 3.021494 0.000000 2.921462 2.577058 2.557801 1.521212 0.000000 2.554706 2.887494 1.520789 2.510880 1.360575 0.000000 1.537372 2.577874 2.566619 3.930725 4.419021 3.910099 0.000000 2.589885 1.544295 3.959399 2.536224 3.911495 4.382549 3.008025 0.000000 2.570865 3.941126 1.550916 4.346074 3.724428 2.523361 3.115811 5.155219 0.000000 4.425769 3.945428 3.958080 2.581458 1.516562 2.523632 5.933339 5.117054 4.940913 0.000000 2.594149 3.644378 3.726469 4.870836 5.464832 5.017327 1.518112 3.606121 3.827259 6.933494 0.000000 2.540376 3.213581 3.120449 4.662291 5.083340 4.487468 1.360671 3.659663 3.742256 6.578041 2.512171 0.000000 1.112847 2.165216 2.166011 2.713160 3.090575 2.865329 2.159393 2.860065 2.710272 4.469295 2.573654 3.417413 0.000000 2.167722 1.110878 2.745028 2.169156 2.909511 3.084582 2.857961 2.167360 4.236693 4.205893 4.175980 3.001729 3.065548 0.000000 2.173704 2.905649 1.112459 3.577742 3.158436 2.147849 2.712527 4.281548 2.157864 4.494995 4.088223 2.738253 3.068006 2.642058 0.000000 2.940840 2.187048 3.627649 1.113125 2.160424 3.152071 4.289067 2.672730 4.711457 2.933372 4.912987 5.243706 2.669736 3.080738 4.383067 0.000000 3.503226 2.181218 3.939463 1.110613 2.160146 3.311118 4.745153 2.830193 5.352375 2.726861 5.740585 5.296578 3.772765 2.431976 4.297636 1.767502 0.000000 3.540987 3.981136 2.233229 3.509842 2.125520 1.101143 4.784722 5.483326 2.715987 2.728361 5.860183 5.271487 3.787518 4.083052 2.670494 4.092567 4.208551 0.000000 2.879318 2.202428 4.290713 3.507303 4.760351 5.009880 2.700953 1.103957 5.389109 6.060546 3.210780 3.102453 3.305218 2.496433 4.429836 3.734942 3.801239 6.091479 0.000000 2.838890 2.197453 4.299382 2.835265 4.187064 4.690838 3.300366 1.107895 5.278419 5.324710 3.475413 4.241486 2.665771 3.097845 4.845772 2.521828 3.290204 5.773028 1.792238 0.000000 3.548992 2.194702 4.760694 2.740202 4.220718 4.936695 4.050598 1.106475 6.074151 5.199010 4.693239 4.534434 3.836633 2.540123 5.007237 2.891915 2.584967 6.016079 1.787697 1.786070 0.000000 2.846311 4.204793 2.200252 4.393034 3.795532 2.802128 3.552322 5.293020 1.106534 4.893285 3.929412 4.460714 2.528660 4.743352 3.090188 4.500579 5.469768 2.990051 5.645252 5.191213 6.223470 0.000000 2.811801 4.310004 2.201823 5.026495 4.635665 3.488089 2.764931 5.333917 1.104928 5.947322 3.289758 3.256278 3.023621 4.552171 2.497186 5.382656 6.023765 3.762379 5.348388 5.462457 6.334110 1.795522 0.000000 3.537420 4.759443 2.203510 5.001609 4.094161 2.763997 4.096846 6.090563 1.106087 5.100714 4.881376 4.507207 3.746901 4.905820 2.507439 5.452915 5.934147 2.511159 6.348377 6.282905 6.942410 1.786875 1.788028 0.000000 4.971561 4.751217 4.182687 3.532376 2.183600 2.662754 6.450221 6.042697 4.922604 1.104093 7.466045 7.049797 5.016296 4.942033 4.678281 3.896434 3.776262 2.398597 6.929186 6.248904 6.212671 4.880326 5.992635 4.849430 0.000000 4.837669 4.339777 4.604848 2.842736 2.176495 3.269199 6.370043 5.284583 5.472413 1.108823 7.184230 7.175750 4.644516 4.812730 5.300298 2.765716 2.985176 3.531132 6.313837 5.285687 5.322813 5.214434 6.472731 5.731051 1.790210 0.000000 4.997063 4.223509 4.603008 2.884832 2.178418 3.245435 6.438304 5.303097 5.758258 1.108648 7.541950 6.932853 5.196165 4.276253 4.942400 3.392071 2.591582 3.480435 6.234226 5.657862 5.175020 5.840006 6.713918 5.901954 1.790579 1.775913 0.000000 2.863640 4.171271 3.711277 5.167965 5.534993 4.960138 2.173138 4.346820 3.397275 6.944475 1.108234 3.248779 2.541332 4.802726 4.248351 5.108220 6.152994 5.674390 4.150687 4.063794 5.450157 3.284267 2.836635 4.433077 7.361473 7.140678 7.685553 0.000000 2.865315 3.556402 4.254767 4.686940 5.523321 5.338608 2.173422 3.117987 4.542767 6.923557 1.108064 3.240470 2.615548 4.258717 4.736234 4.537618 5.488770 6.273633 2.787819 2.734593 4.153323 4.477475 4.191141 5.638775 7.577445 7.032827 7.499854 1.775684 0.000000 3.549546 4.514909 4.572529 5.852058 6.464487 5.955576 2.188137 4.345726 4.585305 7.954990 1.104117 2.647872 3.663004 4.883611 4.742852 5.950263 6.657522 6.762134 3.710957 4.299233 5.376335 4.794827 3.848258 5.563411 8.474594 8.251179 8.519671 1.793272 1.792415 0.000000 3.547310 4.214138 4.145777 5.704517 6.176489 5.557255 2.147343 4.410698 4.550705 7.673444 2.748699 1.096272 4.304857 3.994636 3.728599 6.232148 6.308272 6.300584 3.648657 4.936238 5.259917 5.251765 3.861419 5.281120 8.139074 8.256848 8.019059 3.531399 3.518271 2.417394 0.000000 2.792251 3.167053 2.995752 4.505341 4.788743 4.188312 2.155049 3.875221 3.867176 6.210400 3.526113 1.096744 3.844775 2.605773 2.285714 5.282630 5.005007 4.907038 3.449507 4.651178 4.580970 4.733247 3.577825 4.444502 6.640494 6.938040 6.442494 4.190178 4.182478 3.744018 1.863140 0.000000 C12H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:12,11,10,9,8,6,4,7,5,3,2,1/CRV:1.3,6.3,8.3,9.3/rA:32CCCCC3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s2;s3;s5;s7;s7;s1;s2;s3;s4;s4;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3429956 0.6742720 0.5132427 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= 6328 NPrTT= 31188 LenC2= 6089 LenP2D= 20869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.40D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -468.256652079279 -468.367093431584 -0.110441352305 -468.574986959773 -0.207893528189 -468.571998731961 0.002988227812 -468.578262910015 -0.006264178053 -468.578521552907 -0.000258642893 -468.578526331345 -0.000004778438 -468.578580752491 -0.000054421146 -468.578580088176 0.000000664315 -468.578581152416 -0.000001064240 -468.578581199064 -0.000000046648 -468.578581202768 -0.000000003704 -468.578581202869 -0.000000000100 -468.578581202927 -0.000000000058 -468.578581202936 -0.000000000009 -468.578581203 15 4.658976477765e+02 -2.547664623214e+03 8.822660546903e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049449. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.30D-15 1.01D-09 XBig12= 1.37D+02 6.15D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.30D-15 1.01D-09 XBig12= 2.04D+01 1.32D+00. 96 vectors produced by pass 2 Test12= 5.30D-15 1.01D-09 XBig12= 3.56D-02 1.84D-02. 96 vectors produced by pass 3 Test12= 5.30D-15 1.01D-09 XBig12= 6.15D-06 2.50D-04. 39 vectors produced by pass 4 Test12= 5.30D-15 1.01D-09 XBig12= 3.27D-10 1.25D-06. 3 vectors produced by pass 5 Test12= 5.30D-15 1.01D-09 XBig12= 1.03D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.770 -6.947 125.570 -5.713 3.791 107.319 210.872 -23.007 207.164 -19.545 13.928 206.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1582.500S Wed Oct 4 15:07:39 2017 -9.90471 -9.89669 -9.89649 -9.89611 -9.89473 -9.88821 -9.88514 -9.88254 -9.88003 -9.87605 -9.87465 -9.87464 -0.76417 -0.71958 -0.69305 -0.68009 -0.61199 -0.61082 -0.59999 -0.59734 -0.52055 -0.51114 -0.46328 -0.45294 -0.41577 -0.40223 -0.39308 -0.38077 -0.37294 -0.36590 -0.35788 -0.35150 -0.34066 -0.33702 -0.33048 -0.32386 -0.32030 -0.31325 -0.30311 -0.29207 -0.28937 -0.26809 -0.26462 -0.25060 -0.20432 -0.19268 -0.01569 0.00110 0.08462 0.09033 0.09996 0.10229 0.10720 0.11695 0.12240 0.13259 0.14283 0.14520 0.14699 0.15798 0.15918 0.16183 0.16863 0.17183 0.17661 0.18677 0.18698 0.19428 0.19719 0.19966 0.20654 0.21919 0.22610 0.22887 0.23154 0.24325 0.25397 0.25841 0.26590 0.27040 0.27685 0.28695 0.30363 0.30625 0.31742 0.32130 0.33388 0.36302 0.37297 0.37594 0.38099 0.38620 0.39046 0.40395 0.41089 0.42833 0.44367 0.45109 0.46089 0.47677 0.47715 0.49089 0.50763 0.52612 0.54826 0.55066 0.57059 0.58036 0.59090 0.60612 0.62046 0.67101 0.69933 0.71830 0.72301 0.78969 0.84431 0.87181 0.89950 0.90767 0.93086 0.95327 0.99037 0.99364 1.01171 1.02662 1.04166 1.04685 1.05933 1.08143 1.09688 1.09898 1.12131 1.12964 1.15035 1.16339 1.16578 1.18549 1.20174 1.22803 1.24604 1.26738 1.28700 1.30640 1.34403 1.39722 1.45675 1.55828 22.39232 22.49731 22.57928 22.60187 22.63532 22.64135 22.66433 22.68575 22.70593 22.70894 22.71865 22.77186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.197155 -0.076195 -0.111092 -0.548005 0.432756 -0.409160 0.502633 -0.762368 -0.738984 -0.835986 -0.852423 -0.740965 0.193209 0.222516 0.214114 0.207826 0.206598 0.208271 0.238534 0.200822 0.210526 0.212210 0.231369 0.210333 0.227915 0.218273 0.219768 0.229068 0.234257 0.223732 0.213467 0.214135 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C -0.003946 0.146322 0.103022 -0.133581 0.432756 -0.200889 0.502633 -0.112485 -0.085071 -0.170031 -0.165366 -0.313364 0.00000 9.20982602e-02 -1.48627702e-01 -1.79993504e-01 1.45769598e+02 -6.94700578e+00 1.25569707e+02 -5.71316477e+00 3.79149544e+00 1.07318802e+02 -18.2361 -0.0004 0.0004 0.0004 8.9566 16.2675 57.0006 59.9110 115.8555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.8709 59.6761 115.8407 142.0111 160.1763 182.2175 202.2149 209.0906 244.5345 250.9841 252.1013 270.6246 313.1670 399.4209 403.2427 414.4888 429.8775 439.9100 497.3374 512.7110 548.1685 618.7580 699.9180 787.5286 833.7906 859.8224 872.6659 888.4197 915.8581 921.5788 948.0910 957.6646 986.1177 998.6610 1008.5636 1020.9235 1040.5117 1047.5771 1073.3211 1091.4097 1098.6461 1149.5335 1161.6919 1186.6184 1190.1197 1227.1212 1260.1234 1274.8749 1288.8542 1305.1686 1316.6896 1329.5857 1344.6602 1359.9242 1380.2310 1381.5349 1388.9731 1392.7483 1426.7477 1450.8757 1458.9943 1460.4281 1470.6682 1472.5064 1473.7370 1473.9808 1480.1587 1485.0959 1663.1204 1696.7081 2931.1475 2931.3389 2946.3919 2954.6669 2959.2514 2964.6306 2968.5312 2971.6871 2989.3084 3024.2337 3032.5672 3055.7565 3065.3251 3072.9887 3075.7629 3078.2433 3079.3902 3079.9762 3087.3751 3184.9824 3.0009 2.8990 2.1487 2.2385 2.6681 1.2396 1.2784 1.4151 1.0751 2.1052 1.4903 2.3791 3.0005 2.8444 2.3038 2.1060 3.6473 2.8871 2.9671 2.5580 2.4909 3.2401 1.1190 1.9259 1.5721 2.2038 1.9012 2.1143 1.7659 1.3559 1.8537 1.5905 1.9162 1.3955 1.5133 1.5632 1.4792 1.7758 1.9772 2.3705 2.2036 1.8686 1.9740 1.9208 1.5041 1.7807 1.4080 1.3179 1.4751 1.6185 1.4302 1.4069 1.6398 2.0827 1.2171 1.2245 1.2211 1.2410 1.1809 1.0840 1.0489 1.0487 1.0641 1.0554 1.0572 1.0562 1.0467 1.0488 4.6886 7.0962 1.0645 1.0784 1.0819 1.0378 1.0397 1.0651 1.0524 1.0360 1.0947 1.0965 1.0964 1.0986 1.0993 1.0963 1.0988 1.0930 1.0979 1.0985 1.0626 1.1136 0.0057 0.0061 0.0170 0.0266 0.0403 0.0242 0.0308 0.0365 0.0379 0.0781 0.0558 0.1027 0.1734 0.2674 0.2207 0.2132 0.3971 0.3292 0.4324 0.3962 0.4410 0.7309 0.3230 0.7037 0.6439 0.9599 0.8531 0.9832 0.8727 0.6785 0.9817 0.8594 1.0979 0.8200 0.9069 0.9600 0.9436 1.1482 1.3420 1.6637 1.5671 1.4548 1.5695 1.5935 1.2552 1.5799 1.3173 1.2620 1.4437 1.6244 1.4609 1.4654 1.7469 2.2694 1.3661 1.3770 1.3880 1.4183 1.4164 1.3445 1.3154 1.3179 1.3560 1.3483 1.3528 1.3521 1.3511 1.3629 7.6408 12.0362 5.3887 5.4594 5.5338 5.3382 5.3642 5.5155 5.4643 5.3904 5.7636 5.9088 5.9410 6.0439 6.0858 6.0996 6.1247 6.1021 6.1340 6.1396 5.9673 6.6556 0.0805 0.3060 0.2936 1.1390 0.0568 0.1417 0.1979 0.3575 0.1052 0.1730 0.2278 0.6959 0.1207 1.2454 4.0552 2.1555 0.8852 0.2561 0.7278 1.5067 4.9409 1.4812 0.1915 7.3957 5.0588 2.8706 2.3032 3.8529 3.8230 65.4646 5.2897 4.0550 1.5607 1.4714 5.7539 3.8719 0.8168 4.7232 2.1206 1.7463 1.8913 10.7177 0.4547 5.0581 0.9284 9.2115 2.1443 0.5347 1.5379 1.1680 0.6956 1.4054 15.2417 8.5926 20.0890 10.5039 26.5995 11.3741 2.1131 4.6239 11.2812 13.0944 10.4273 30.8551 3.6143 1.8298 7.8822 7.3333 24.8804 3.1638 24.2805 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