Gaussian 09 GINC-KIMIK2025 CBGUSER 000257882 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.22469999999987 0 1 AuxInfo=1/0/N:17,18,21,19,20,15,16,13,14,7,8,9,10,11,12,6,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s9;s10;s7s11;s8s12;s6;s6;s11;s12;s15;s16;s19s20;s1;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22041.inp" -scrdir="/scratch/" chk=000257882.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 000257882 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 2 3 6 22 4 7 5 8 5 9 10 15 16 13 23 14 24 11 25 12 26 13 17 14 18 27 28 19 29 20 30 31 32 33 34 35 36 21 37 21 38 39 1.5228 1.5228 1.5084 1.1196 1.4279 1.383 1.428 1.383 1.4714 1.385 1.3849 1.4019 1.4039 1.4065 1.0879 1.4066 1.0879 1.413 1.0863 1.413 1.0863 1.3996 1.4952 1.3995 1.4952 1.0881 1.0881 1.3986 1.0878 1.3959 1.0902 1.0978 1.0983 1.0999 1.0978 1.0984 1.0999 1.3974 1.0885 1.3996 1.0887 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 6 1 1 4 1 1 5 2 2 5 3 3 4 1 1 15 2 2 13 3 3 14 4 4 11 5 5 12 9 9 13 10 10 14 7 7 11 8 8 12 6 6 19 6 6 20 11 11 11 31 31 32 12 12 12 34 34 35 15 15 21 16 16 21 19 19 20 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 3 6 22 6 22 22 4 7 7 5 8 8 5 9 9 4 10 10 15 16 16 13 23 23 14 24 24 11 25 25 12 26 26 13 17 17 14 18 18 11 27 27 12 28 28 19 29 29 20 30 30 31 32 33 32 33 33 34 35 36 35 36 36 21 37 37 21 38 38 20 39 39 102.2993 112.8291 109.0414 112.8272 109.0417 110.4553 110.4588 129.0095 120.5288 110.4574 129.0106 120.5291 108.3811 120.7793 130.8395 108.3799 120.7786 130.8414 119.9774 120.3703 119.6523 118.6582 121.081 120.2597 118.6587 121.0828 120.2572 118.6262 120.8909 120.4829 118.6263 120.8959 120.4778 120.3121 119.359 120.3274 120.3128 119.3351 120.3508 121.0948 119.0 119.9051 121.0938 118.9968 119.9094 120.0188 120.342 119.6392 120.0922 119.5482 120.3597 112.4717 111.9911 110.7429 106.8806 107.1903 107.274 112.4927 111.9441 110.7669 106.884 107.1827 107.2804 120.2387 119.7487 120.0126 120.1906 119.866 119.9434 119.8074 120.1555 120.0371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3 3 6 6 22 22 2 2 6 6 22 22 2 2 3 3 22 22 1 1 7 7 1 1 4 4 1 1 8 8 1 1 5 5 2 2 9 9 2 2 5 5 3 3 4 4 1 1 16 16 1 1 15 15 2 2 23 23 3 3 24 24 4 4 25 25 5 5 26 26 9 9 17 17 9 9 9 13 13 13 10 10 18 18 10 10 10 14 14 14 6 6 29 29 6 6 30 30 15 15 37 37 16 16 38 38 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 7 4 7 4 7 5 8 5 8 5 8 15 16 15 16 15 16 5 9 5 9 13 23 13 23 4 10 4 10 14 24 14 24 3 10 3 10 11 25 11 25 12 26 12 26 19 29 19 29 20 30 20 30 11 27 11 27 12 28 12 28 13 17 13 17 14 18 14 18 7 27 7 27 31 32 33 31 32 33 8 28 8 28 34 35 36 34 35 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 1.4702 -179.1514 122.9766 -57.6451 -113.9019 65.4764 -1.4712 179.1478 -122.9789 57.6401 113.9007 -65.4803 122.3449 -57.6554 -122.3174 57.6824 0.0133 -179.987 -0.9708 179.1328 179.59 -0.3065 -179.0931 1.3108 0.2307 -179.3654 0.9734 -179.1315 -179.585 0.3101 179.0919 -1.3114 -0.2348 179.3619 -0.0016 -179.8825 179.8808 -0.0001 0.1878 -179.8294 -179.6823 0.3005 -0.1851 179.8352 179.6833 -0.2964 179.9997 -0.0004 0.0 179.9999 -179.9999 0.0004 -0.0002 -179.9999 -0.0495 -179.9685 179.55 -0.3689 0.0476 179.9641 -179.5525 0.3639 -0.0063 -179.5547 -179.9892 0.4624 -0.0023 179.584 179.9775 -0.4362 -0.0646 179.8537 179.4794 -0.6023 -158.6986 -38.3048 81.3903 21.7531 142.1469 -98.158 0.0729 -179.8428 -179.5092 0.5751 159.945 39.5654 -80.1229 -20.4689 -140.8485 99.4632 0.0 -180.0 -179.9999 0.0001 0.0003 179.9999 -180.0 -0.0004 0.0001 -179.9999 -179.9999 0.0001 -0.0003 179.9997 -179.9999 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11824 LenP2D= 38196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.56D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00655 0.00728 0.00829 0.00833 0.01250 0.01446 0.01484 0.01518 0.01578 0.01602 0.01703 0.01818 0.02021 0.02022 0.02049 0.02055 0.02057 0.02084 0.02090 0.02104 0.02107 0.02114 0.02116 0.02116 0.02118 0.02124 0.02161 0.02174 0.02179 0.02248 0.04585 0.05371 0.06829 0.07152 0.07157 0.07243 0.07245 0.13602 0.14965 0.15787 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16036 0.16114 0.21859 0.21996 0.22032 0.22447 0.22453 0.23301 0.23501 0.23769 0.23833 0.24614 0.24823 0.24993 0.24998 0.25027 0.29209 0.29513 0.30696 0.31745 0.32884 0.33537 0.33695 0.33748 0.33865 0.33893 0.33924 0.34343 0.34588 0.34803 0.34974 0.35006 0.35034 0.35038 0.35059 0.35061 0.35098 0.35176 0.35243 0.35485 0.36438 0.38747 0.40746 0.41331 0.41531 0.41659 0.41700 0.43235 0.44155 0.44968 0.45336 0.45807 0.45995 0.46410 0.47022 0.47122 0.48013 0.49695 RFO step: Lambda=-2.49088832D-07. 1 2 0.00033558 0.00000015 0.00000080 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.90055 2.90057 2.89232 2.09947 2.69575 2.65253 2.69587 2.65241 2.79146 2.66616 2.66601 2.67651 2.68224 2.67812 2.07102 2.67828 2.07102 2.68222 2.07338 2.68237 2.07341 2.68716 2.87249 2.68701 2.87252 2.07281 2.07278 2.67361 2.07437 2.66568 2.07208 2.08612 2.08793 2.09297 2.08602 2.08808 2.09291 2.66915 2.07115 2.67624 2.07131 2.07085 1.77499 2.00920 1.89702 2.00919 1.89701 1.87183 1.93131 2.25432 2.09750 1.93128 2.25435 2.09750 1.89302 2.10399 2.28613 1.89297 2.10401 2.28616 2.10495 2.10630 2.07194 2.07723 2.10702 2.09884 2.07722 2.10706 2.09881 2.09130 2.10525 2.08663 2.09129 2.10525 2.08664 2.07510 2.10498 2.10303 2.07509 2.10468 2.10334 2.12118 2.08603 2.07597 2.12119 2.08600 2.07600 2.10901 2.08354 2.09064 2.10519 2.08230 2.09570 1.94577 1.94688 1.93918 1.88476 1.87362 1.87007 1.94574 1.94677 1.93932 1.88460 1.87398 1.86987 2.09477 2.09271 2.09570 2.09921 2.09168 2.09230 2.08625 2.09875 2.09818 0.04395 -3.10923 2.22840 -0.92478 -1.95538 1.17463 -0.04395 3.10935 -2.22841 0.92489 1.95539 -1.17449 2.11345 -1.02817 -2.11287 1.02869 0.00028 -3.14135 -0.02924 3.12221 3.12274 -0.00900 -3.12220 0.03425 0.00686 -3.11988 0.02926 -3.12203 -3.12284 0.00906 3.12203 -0.03426 -0.00689 3.12001 -0.00001 -3.13054 3.13034 -0.00019 0.00088 3.14006 -3.12833 0.01085 -0.00102 -3.14025 3.12839 -0.01083 3.14156 -0.00004 -0.00001 3.14158 -3.14156 0.00004 0.00000 -3.14158 0.00326 -3.13555 3.13007 -0.00874 -0.00319 3.13565 -3.13016 0.00868 0.00901 -3.11920 -3.13020 0.02478 -0.00883 3.11992 3.13042 -0.02401 -0.01123 3.12760 3.11699 -0.02736 -2.77964 -0.67104 1.41437 0.37555 2.48415 -1.71362 0.01108 -3.12778 -3.11768 0.02664 2.80125 0.69294 -1.39224 -0.35339 -2.46170 1.73630 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00006 0.00006 -0.00011 0.00000 0.00007 -0.00002 0.00006 -0.00002 0.00005 0.00001 0.00001 0.00004 0.00003 0.00006 0.00000 0.00006 0.00000 0.00005 -0.00002 0.00005 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00001 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00002 -0.00005 -0.00002 -0.00002 0.00003 0.00004 0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00004 0.00003 0.00003 0.00001 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00022 0.00021 -0.00007 -0.00007 -0.00022 -0.00021 0.00007 0.00008 0.00005 -0.00008 0.00006 -0.00007 -0.00004 0.00008 -0.00006 0.00007 -0.00018 -0.00018 -0.00006 -0.00005 0.00047 0.00031 0.00041 0.00034 0.00018 0.00028 0.00018 0.00017 0.00005 0.00005 -0.00044 -0.00028 -0.00038 -0.00031 -0.00015 -0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00022 -0.00057 0.00009 0.00015 0.00001 0.00015 0.00001 0.00015 0.00006 0.00006 0.00011 0.00007 0.00009 0.00001 0.00009 0.00001 0.00005 -0.00007 0.00004 -0.00007 0.00000 -0.00007 0.00000 -0.00007 -0.00004 -0.00004 0.00007 -0.00008 0.00005 -0.00002 0.00001 0.00003 0.00005 0.00001 0.00003 0.00005 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00038 -0.00094 0.00038 -0.00094 0.00090 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00029 -0.00027 -0.00002 -0.00001 -0.00023 0.00024 -0.00001 -0.00023 0.00023 -0.00011 -0.00011 0.00022 -0.00011 -0.00011 0.00022 0.00014 0.00007 -0.00022 0.00014 0.00007 -0.00021 -0.00006 0.00016 -0.00010 -0.00006 0.00016 -0.00010 -0.00005 0.00007 -0.00001 0.00005 -0.00008 0.00003 0.00017 0.00028 0.00010 -0.00036 -0.00009 -0.00012 0.00017 0.00026 0.00010 -0.00036 -0.00010 -0.00012 0.00005 0.00003 -0.00008 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00036 -0.00041 0.00034 0.00028 0.00106 0.00100 0.00036 0.00041 -0.00034 -0.00029 -0.00105 -0.00101 -0.00030 -0.00030 0.00029 0.00029 -0.00001 0.00000 0.00023 0.00000 0.00028 0.00005 -0.00017 0.00014 -0.00023 0.00008 -0.00024 -0.00001 -0.00029 -0.00005 0.00018 -0.00013 0.00023 -0.00008 0.00000 -0.00026 0.00027 0.00001 0.00011 0.00024 -0.00019 -0.00006 -0.00011 -0.00023 0.00018 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00023 -0.00006 -0.00008 -0.00025 -0.00023 0.00006 0.00008 -0.00009 -0.00011 -0.00021 -0.00024 0.00009 0.00012 0.00021 0.00024 -0.00009 -0.00008 -0.00007 -0.00005 0.00045 0.00030 0.00039 0.00042 0.00027 0.00036 0.00009 0.00007 0.00006 0.00004 -0.00042 -0.00027 -0.00036 -0.00039 -0.00023 -0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.90077 2.90078 2.89175 2.09956 2.69590 2.65254 2.69602 2.65242 2.79162 2.66622 2.66607 2.67662 2.68231 2.67822 2.07103 2.67838 2.07103 2.68226 2.07332 2.68241 2.07334 2.68716 2.87243 2.68701 2.87245 2.07276 2.07274 2.67368 2.07429 2.66573 2.07206 2.08613 2.08797 2.09302 2.08603 2.08812 2.09295 2.66920 2.07116 2.67625 2.07131 2.07085 1.77499 2.00958 1.89608 2.00957 1.89607 1.87273 1.93130 2.25430 2.09752 1.93127 2.25433 2.09752 1.89303 2.10400 2.28610 1.89299 2.10402 2.28613 2.10524 2.10603 2.07191 2.07723 2.10678 2.09908 2.07721 2.10682 2.09905 2.09119 2.10514 2.08685 2.09119 2.10514 2.08686 2.07524 2.10505 2.10282 2.07523 2.10475 2.10313 2.12112 2.08619 2.07587 2.12113 2.08615 2.07590 2.10895 2.08361 2.09062 2.10524 2.08221 2.09573 1.94594 1.94716 1.93928 1.88439 1.87353 1.86994 1.94591 1.94704 1.93943 1.88425 1.87388 1.86975 2.09482 2.09275 2.09562 2.09918 2.09169 2.09232 2.08626 2.09872 2.09820 0.04359 -3.10964 2.22874 -0.92449 -1.95433 1.17563 -0.04359 3.10976 -2.22875 0.92460 1.95434 -1.17550 2.11315 -1.02847 -2.11258 1.02898 0.00027 -3.14135 -0.02901 3.12221 3.12302 -0.00895 -3.12236 0.03439 0.00664 -3.11980 0.02901 -3.12204 -3.12312 0.00900 3.12221 -0.03439 -0.00666 3.11993 0.00000 -3.13080 3.13061 -0.00018 0.00099 3.14030 -3.12852 0.01079 -0.00112 -3.14048 3.12858 -0.01078 3.14156 -0.00004 0.00000 3.14159 -3.14156 0.00004 0.00000 -3.14158 0.00351 -3.13532 3.13001 -0.00882 -0.00344 3.13542 -3.13010 0.00876 0.00892 -3.11931 -3.13041 0.02455 -0.00875 3.12004 3.13063 -0.02377 -0.01132 3.12753 3.11692 -0.02741 -2.77919 -0.67074 1.41477 0.37598 2.48443 -1.71325 0.01117 -3.12770 -3.11762 0.02669 2.80082 0.69267 -1.39261 -0.35378 -2.46193 1.73597 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000022 0.002187 0.000336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.732514e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 2 3 6 22 4 7 5 8 5 9 10 15 16 13 23 14 24 11 25 12 26 13 17 14 18 27 28 19 29 20 30 31 32 33 34 35 36 21 37 21 38 39 1.5349 1.5349 1.5305 1.111 1.4265 1.4037 1.4266 1.4036 1.4772 1.4109 1.4108 1.4163 1.4194 1.4172 1.0959 1.4173 1.0959 1.4194 1.0972 1.4194 1.0972 1.422 1.5201 1.4219 1.5201 1.0969 1.0969 1.4148 1.0977 1.4106 1.0965 1.1039 1.1049 1.1076 1.1039 1.105 1.1075 1.4125 1.096 1.4162 1.0961 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 6 1 1 4 1 1 5 2 2 5 3 3 4 1 1 15 2 2 13 3 3 14 4 4 11 5 5 12 9 9 13 10 10 14 7 7 11 8 8 12 6 6 19 6 6 20 11 11 11 31 31 32 12 12 12 34 34 35 15 15 21 16 16 21 19 19 20 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 3 6 22 6 22 22 4 7 7 5 8 8 5 9 9 4 10 10 15 16 16 13 23 23 14 24 24 11 25 25 12 26 26 13 17 17 14 18 18 11 27 27 12 28 28 19 29 29 20 30 30 31 32 33 32 33 33 34 35 36 35 36 36 21 37 37 21 38 38 20 39 39 101.6997 115.119 108.6915 115.1181 108.6907 107.2482 110.6559 129.1629 120.178 110.6543 129.1646 120.1779 108.4619 120.5496 130.9855 108.4594 120.5506 130.9871 120.6046 120.6821 118.7133 119.0167 120.7232 120.2546 119.0159 120.7255 120.2532 119.8226 120.6221 119.5552 119.8223 120.622 119.5556 118.8942 120.6063 120.495 118.8939 120.5895 120.5125 121.5346 119.521 118.9442 121.5352 119.5187 118.9459 120.8371 119.3781 119.7847 120.6186 119.3067 120.0746 111.4845 111.5482 111.107 107.9886 107.3506 107.147 111.4827 111.5419 111.115 107.9798 107.3711 107.1356 120.0218 119.9037 120.0745 120.2757 119.8444 119.8799 119.5335 120.2494 120.2171 -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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 3 6 6 22 22 2 2 6 6 22 22 2 2 3 3 22 22 1 1 7 7 1 1 4 4 1 1 8 8 1 1 5 5 2 2 9 9 2 2 5 5 3 3 4 4 1 1 16 16 1 1 15 15 2 2 23 23 3 3 24 24 4 4 25 25 5 5 26 26 9 9 17 17 9 9 9 13 13 13 10 10 18 18 10 10 10 14 14 14 6 6 29 29 6 6 30 30 15 15 37 37 16 16 38 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 7 4 7 4 7 5 8 5 8 5 8 15 16 15 16 15 16 5 9 5 9 13 23 13 23 4 10 4 10 14 24 14 24 3 10 3 10 11 25 11 25 12 26 12 26 19 29 19 29 20 30 20 30 11 27 11 27 12 28 12 28 13 17 13 17 14 18 14 18 7 27 7 27 31 32 33 31 32 33 8 28 8 28 34 35 36 34 35 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 2.518 -178.1455 127.6778 -52.9857 -112.0353 67.3012 -2.5183 178.1526 -127.6787 52.9923 112.0356 -67.2935 121.0918 -58.9099 -121.0585 58.9398 0.0159 -179.9859 -1.6754 178.8892 178.9197 -0.5157 -178.8886 1.9624 0.3931 -178.7558 1.6762 -178.8792 -178.9255 0.5191 178.8792 -1.9629 -0.3945 178.7633 -0.0005 -179.3669 179.3554 -0.011 0.0505 179.9123 -179.2401 0.6217 -0.0583 -179.9228 179.2438 -0.6208 179.998 -0.0022 -0.0003 179.9995 -179.9981 0.0022 0.0003 -179.9995 0.1869 -179.6538 179.34 -0.5008 -0.183 179.6595 -179.345 0.4976 0.5162 -178.7168 -179.3471 1.4199 -0.5061 178.7583 179.3599 -1.3757 -0.6434 179.1983 178.5905 -1.5678 -159.2618 -38.4478 81.0377 21.5175 142.3315 -98.183 0.635 -179.2084 -178.63 1.5266 160.4996 39.7025 -79.7697 -20.2479 -141.045 99.4828 0.0002 179.9999 -179.9997 0.0001 -0.0001 179.9999 179.9997 -0.0004 0.0 179.9999 -179.9997 0.0001 -0.0001 -179.9999 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22469999999987 AuxInfo=1/0/N:17,18,21,19,20,15,16,13,14,7,8,9,10,11,12,6,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s9;s10;s7s11;s8s12;s6;s6;s11;s12;s15;s16;s19s20;s1;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.17421 0.81384 0.71581 0.70428 0.89242 0.86740 0.91520 0.06217 0.17769 0.27315 1.17435 0.81366 0.75268 0.41720 0.88163 0.92724 0.79307 -0.11071 -0.07871 0.11600 1.17435 0.81366 0.75269 0.41711 0.88163 0.92723 0.79308 -0.11109 -0.07854 0.11592 1.17432 0.81364 0.75436 0.43637 0.90893 0.91702 0.79915 -0.08006 -0.02841 0.15708 1.17432 0.81364 0.75436 0.43639 0.90891 0.91704 0.79914 -0.07975 -0.02858 0.15709 1.17438 0.81391 0.75656 0.37456 0.90689 0.76739 0.92277 -0.17658 0.21723 -0.32740 1.17432 0.81394 0.74905 0.55639 0.92006 0.93285 0.78982 0.21395 0.05902 0.24054 1.17432 0.81394 0.74906 0.55631 0.92006 0.93283 0.78983 0.21413 0.05879 0.24058 1.17429 0.81390 0.74486 0.56907 0.91811 0.92325 0.80800 0.23170 0.13540 0.25108 1.17429 0.81390 0.74480 0.56940 0.91815 0.92328 0.80804 0.23146 0.13344 0.25084 1.17438 0.81398 0.75810 0.36660 0.89340 0.91599 0.78297 -0.11945 -0.22361 0.13771 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0.51369 0.26079 0.51273 0.26083 0.51053 0.25426 0.52025 0.25223 0.51964 0.25249 0.51989 0.24925 -0.4888 -0.0036 0.0964 0.4983 -110.1028 -114.3602 -119.9683 0.0038 -5.3711 0.0090 4.7076 0.4503 -5.1579 0.0038 -5.3711 0.0090 21.9941 -0.0807 -3.8715 -25.6346 -0.0131 9.6796 24.6254 -0.0257 -5.0487 -0.0511 -4112.3708 -3516.7714 -565.5607 -0.0713 7.3145 0.3715 -0.0657 38.7049 0.1762 -1378.2587 -787.2456 -779.1221 0.0806 -26.0137 0.0183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22469999999987 AuxInfo=1/0/N:17,18,21,19,20,15,16,13,14,7,8,9,10,11,12,6,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s9;s10;s7s11;s8s12;s6;s6;s11;s12;s15;s16;s19s20;s1;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534906 0.000000 1.534914 2.380627 0.000000 2.436328 1.426529 2.356209 0.000000 2.436363 2.356194 1.426593 1.477178 0.000000 1.530550 2.587089 2.587083 3.631523 3.631559 0.000000 2.654699 1.403659 3.765709 2.453236 3.687132 3.274213 0.000000 2.654668 3.765651 1.403595 3.687087 2.453235 3.274231 5.128975 0.000000 3.773367 2.464049 3.740890 1.410872 2.628006 4.874303 2.849276 5.018669 0.000000 3.773328 3.740794 2.464048 2.627950 1.410791 4.874321 5.018631 2.849286 3.327847 0.000000 4.361918 2.841829 4.756931 2.448869 3.876410 5.284483 2.477598 6.122956 1.419368 4.728290 0.000000 4.361926 4.756906 2.841837 3.876426 2.448865 5.284545 6.122996 2.477612 4.728373 1.419448 6.112782 0.000000 3.907389 2.430754 4.745717 2.808211 4.265507 4.606817 1.417201 6.148232 2.446860 5.404645 1.421984 6.684313 0.000000 3.907426 4.745701 2.430762 4.265492 2.808201 4.606940 6.148280 1.417287 5.404693 2.446858 6.684288 1.421907 6.978484 0.000000 2.560452 3.687248 3.687015 4.879289 4.879223 1.416347 4.105696 4.105272 6.108409 6.108224 6.382359 6.382070 5.506313 5.505985 0.000000 2.564037 3.180648 3.180875 3.955306 3.955453 1.419379 3.779429 3.779908 5.041881 5.042161 5.454060 5.454528 4.896783 4.897413 2.439736 0.000000 5.880337 4.361616 6.196645 3.846101 5.178245 6.779005 3.866474 7.529351 2.553845 5.797003 1.520059 7.215185 2.554678 7.957367 7.865523 6.856370 0.000000 5.880356 6.196504 4.361651 5.178072 3.845962 6.779004 7.529242 3.866671 5.796791 2.553712 7.214895 1.520071 7.957174 2.554845 7.865249 6.856624 8.138063 0.000000 3.865595 4.882082 4.881880 6.062351 6.062294 2.462133 5.145854 5.145498 7.236221 7.236075 7.430249 7.430001 6.485443 6.485178 1.414814 2.823647 8.867893 8.867598 0.000000 3.862860 4.506049 4.506182 5.340609 5.340714 2.458455 4.884625 4.884979 6.355408 6.355643 6.644135 6.644522 5.971571 5.972105 2.818429 1.410616 7.980798 7.980960 2.443913 0.000000 4.378081 5.218784 5.218734 6.258051 6.258066 2.847533 5.479615 5.479597 7.345846 7.345881 7.547936 7.547984 6.691902 6.692018 2.448756 2.451493 8.922820 8.922719 1.412455 1.416204 0.000000 1.110990 2.164074 2.164071 3.110527 3.110556 2.141325 3.020262 3.020184 4.371850 4.371764 4.862113 4.862064 4.300171 4.300140 2.585881 3.447392 6.351636 6.351748 3.999205 4.599779 4.824556 0.000000 2.943587 2.177882 4.318704 3.452153 4.532934 3.171854 1.095938 5.582587 3.945086 5.916527 3.467068 6.908878 2.185096 6.748670 3.655854 3.782589 4.739053 8.366778 4.568940 4.667180 5.012304 3.114206 0.000000 2.943601 4.318698 2.177848 4.532917 3.452179 3.171959 5.582635 1.095938 5.916591 3.945097 6.908876 3.467057 6.748654 2.185158 3.655382 3.783238 8.366882 4.739279 4.568564 4.667712 5.012381 3.114135 5.842194 0.000000 4.619703 3.461603 4.272879 2.184350 2.943570 5.753442 3.946452 5.393761 1.097187 3.158278 2.180538 4.567945 3.441986 5.499080 7.036816 5.832303 2.757425 5.389789 8.163700 7.145144 8.214555 5.225521 5.042231 6.389225 0.000000 4.619672 4.272784 3.461623 2.943524 2.184288 5.753493 5.393712 3.946477 3.158250 1.097201 4.567841 2.180627 5.499032 3.441990 7.036711 5.832586 5.390038 2.757165 8.163645 7.145416 8.214664 5.225416 6.389160 5.042258 2.635577 0.000000 4.819912 3.423856 5.784255 3.905049 5.360583 5.354954 2.177969 7.181230 3.437077 6.495840 2.175981 7.780980 1.096882 8.057022 6.099452 5.614095 2.746755 9.046704 6.962105 6.536656 7.161171 5.126314 2.509889 7.722555 4.343092 6.551687 0.000000 4.819916 5.784217 3.423826 5.360552 3.905025 5.355074 7.181257 2.178010 6.495878 3.437089 7.780943 2.175918 8.057002 1.096868 6.099033 5.614826 9.046895 2.747069 6.961763 6.537313 7.161317 5.126221 7.722544 2.509907 6.551732 4.343116 9.129821 0.000000 2.757775 3.910729 3.910368 5.127050 5.126920 2.176333 4.294088 4.293375 6.358663 6.358328 6.612442 6.611909 5.705530 5.704880 1.097709 3.434911 8.091775 8.091348 2.179358 3.916137 3.441687 2.314611 3.793853 3.792973 7.296635 7.296392 6.274101 6.273276 0.000000 2.760688 3.014311 3.014775 3.426991 3.427268 2.177281 3.720873 3.721747 4.387990 4.388535 4.914837 4.915711 4.610112 4.611196 3.432798 1.096496 6.246864 6.247421 3.920143 2.177697 3.445004 3.819051 4.006826 4.007852 5.063667 5.064157 5.406610 5.407843 4.339701 0.000000 6.405276 4.872503 6.913714 4.614708 6.018586 7.132523 4.093597 8.281877 3.449848 6.747716 2.181374 8.156759 2.686235 8.816937 8.132323 7.150633 1.103927 9.135470 9.027334 8.148854 9.038051 6.869048 4.781508 9.050005 3.788481 6.402112 2.441058 9.910708 8.387503 6.605900 0.000000 6.354092 4.890123 6.457613 4.132511 5.302303 7.227368 4.605696 7.715849 2.756207 5.697474 2.182901 7.101968 3.399994 7.981262 8.421004 7.139770 1.104887 7.875379 9.388586 8.252804 9.317004 6.945886 5.540504 8.622543 2.583236 5.134728 3.691777 9.046768 8.736689 6.390533 1.786838 0.000000 6.340339 4.860636 6.612256 4.300021 5.564127 7.391867 4.404739 7.918157 3.023986 6.102099 2.179399 7.506660 3.146679 8.295115 8.420089 7.631656 1.107553 8.361910 9.513013 8.817444 9.695172 6.659658 5.257606 8.772592 3.087464 5.637322 3.287358 9.374110 8.517879 7.071921 1.781731 1.780173 0.000000 6.405203 6.915386 4.872235 6.021277 4.616437 7.134802 8.284118 4.091238 6.751755 3.452430 8.160829 2.181321 8.820248 2.682796 8.132179 7.157502 9.140665 1.103872 9.028855 8.156717 9.043188 6.865681 9.051699 4.778039 6.406910 3.792778 9.914195 2.434639 8.384338 6.615421 10.111236 8.877954 9.409236 0.000000 6.354413 6.460941 4.889849 5.307943 4.136237 7.223464 7.720010 4.601867 5.706009 2.762162 7.110259 2.182893 7.987609 3.394937 8.416612 7.133003 7.885903 1.104965 9.381635 8.243533 9.307867 6.948120 8.625477 5.534887 5.145408 2.594656 9.053250 3.683674 8.734218 6.384010 8.880177 7.481375 8.151584 1.786758 0.000000 6.340127 6.606542 4.861301 5.554854 4.293867 7.393421 7.911056 4.411811 6.088307 3.014786 7.492796 2.179484 8.284348 3.155925 8.423916 7.631987 8.345477 1.107518 9.517617 8.819035 9.698753 6.661335 8.767366 5.267797 5.620510 3.071031 9.363008 3.302747 8.522503 7.070019 9.390196 8.120325 8.424333 1.781894 1.780077 0.000000 4.738691 5.781089 5.780805 7.014435 7.014334 3.451620 5.956199 5.955657 8.189906 8.189662 8.327463 8.327038 7.303367 7.302879 2.179231 3.919638 9.755401 9.754962 1.096004 3.439428 2.178944 4.673611 5.262179 5.261549 9.141234 9.141096 7.701401 7.700769 2.506501 5.016133 9.875943 10.335800 10.356400 9.875934 10.328864 10.362177 0.000000 4.737741 5.213201 5.213424 5.882993 5.883148 3.448993 5.554195 5.554750 6.770125 6.770497 7.051162 7.051770 6.480330 6.481122 3.914515 2.174888 8.285126 8.285445 3.437598 1.096092 2.180298 5.573038 5.415707 5.416469 7.475894 7.476294 7.009723 7.010717 5.012224 2.505566 8.411390 8.441139 9.200323 8.422022 8.430260 9.201072 4.346333 0.000000 5.473929 6.281740 6.281684 7.312668 7.312679 3.943380 6.463384 6.463360 8.360479 8.360518 8.512512 8.512556 7.626586 7.626699 3.443487 3.444483 9.842866 9.842741 2.180690 2.183721 1.095849 5.898682 5.936486 5.936557 9.220571 9.220693 8.018711 8.018862 4.348538 4.350272 9.892189 10.218534 10.651517 9.898060 10.208060 10.655614 2.513743 2.513777 0.000000 0.3336662 0.2754641 0.1658785 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11743 LenP2D= 37825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.79D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -809.607133341746 -809.742442632847 -0.135309291100 -809.928738966937 -0.186296334090 -809.922505422318 0.006233544618 -809.937759181775 -0.015253759457 -809.938469765766 -0.000710583990 -809.938510841557 -0.000041075791 -809.938517166645 -0.000006325089 -809.938433338885 0.000083827761 -809.938433352810 -0.000000013925 -809.938433691725 -0.000000338915 -809.938433845798 -0.000000154073 -809.938433857838 -0.000000012040 -809.938433858394 -0.000000000556 -809.938433858471 -0.000000000077 -809.938433858492 -0.000000000020 -809.938433858506 -0.000000000014 -809.938433859 17 8.065326708666e+02 -4.900134793965e+03 1.773617144179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92323211e-01 -1.41543584e-03 3.79208516e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005313259 0.000000832 -0.006700134 -0.006459233 0.012687220 -0.000569378 -0.006454819 -0.012665468 -0.000575557 0.012339320 0.011742855 -0.005992840 0.012310422 -0.011732267 -0.005958149 -0.001788847 -0.000002397 -0.009894974 0.005375359 -0.006360642 -0.003015567 0.005402819 0.006329862 -0.003011298 -0.003072715 -0.007470624 0.001545360 -0.003056093 0.007458374 0.001528832 -0.009163698 0.000907088 0.005599521 -0.009121925 -0.000827531 0.005534321 0.007296400 -0.004056835 -0.002746121 0.007276596 0.004066769 -0.002744506 0.001204260 0.000000284 -0.002780782 -0.005147257 0.000000238 0.004202755 -0.007141816 -0.008281663 0.003336142 -0.007114626 0.008304815 0.003335253 0.009600472 -0.000000155 -0.005473772 -0.001341632 -0.000000023 0.009699202 0.009501688 -0.000002325 0.003953602 0.002550318 -0.000000161 0.006337141 0.004954569 -0.001451691 -0.001792135 0.004955701 0.001446005 -0.001794588 -0.006333839 0.000745378 0.003013870 -0.006346835 -0.000754274 0.003006992 -0.000347414 -0.005854458 0.000535240 -0.000354579 0.005844295 0.000528346 -0.001674364 0.000000852 -0.006018640 -0.003313645 -0.000000457 0.002123043 0.002403605 -0.003677265 -0.000265712 -0.002709803 0.002126944 0.002974084 -0.004405885 -0.001370739 -0.002853238 0.002407604 0.003654604 -0.000328978 -0.002700344 -0.002053948 0.003054877 -0.004461437 0.001249367 -0.002798344 0.004742360 -0.000000465 -0.002521641 0.000378132 -0.000000887 0.005062245 0.005124442 -0.000001506 0.002465529 0.012687220 0.005148588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.945945818103 -809.945987625056 -0.000041806953 -809.945987426405 0.000000198651 -809.945987774401 -0.000000347996 -809.945987807134 -0.000000032733 -809.945987811404 -0.000000004270 -809.945987811507 -0.000000000103 -809.945987811519 -0.000000000013 -809.945987811570 -0.000000000051 -809.945987812 9 8.055860571591e+02 -4.857394429126e+03 1.752786787767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.916229 -9.914193 -9.912074 -9.912059 -9.906745 -9.906586 -9.904704 -9.904696 -9.904036 -9.903076 -9.902740 -9.902369 -9.899777 -9.899758 -9.899385 -9.898435 -9.898413 -9.898285 -9.898280 -9.889436 -9.889424 -0.807034 -0.773121 -0.766414 -0.734662 -0.697450 -0.688921 -0.677144 -0.670601 -0.649838 -0.644624 -0.606929 -0.592233 -0.564204 -0.543710 -0.535324 -0.518045 -0.508443 -0.498098 -0.461372 -0.443644 -0.433627 -0.418224 -0.414180 -0.405518 -0.390339 -0.390184 -0.379381 -0.376908 -0.369974 -0.369061 -0.368855 -0.365353 -0.357465 -0.349912 -0.335303 -0.328185 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57.382786 8.055860571591D+02 PT2000S 2018-02-22T16:35:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.596160 0.313596 0.313959 0.147586 0.147437 0.570302 -0.449937 -0.449852 -0.569663 -0.567590 0.499926 0.500233 -0.438577 -0.440929 -0.473583 -0.380188 -0.840569 -0.840641 -0.232587 -0.234528 -0.255413 0.252519 0.252684 0.252687 0.249526 0.249453 0.236259 0.236277 0.237669 0.249463 0.225497 0.226323 0.235404 0.225517 0.226441 0.235211 0.227519 0.227871 0.230857 0.00000 -9.90659 -9.90470 -9.90470 -9.90404 -9.90308 -9.90274 -9.90237 -9.89978 -9.89976 -9.89938 -9.89843 -9.89841 -9.89828 -9.89828 -9.88944 -9.88942 -0.80703 -0.77312 -0.76641 -0.73466 -0.69745 -0.68892 -0.67714 -0.67060 -0.64984 -0.64462 -0.60693 -0.59223 -0.56420 -0.54371 -0.53532 -0.51804 -0.50844 -0.49810 -0.46137 -0.44364 -0.43363 -0.41822 -0.41418 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111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.91623 -9.91419 -9.91207 -9.91206 -9.90675 -9.90659 -9.90470 -9.90470 -9.90404 -9.90308 -9.90274 -9.90237 -9.89978 -9.89976 -9.89938 -9.89843 -9.89841 -9.89828 -9.89828 -9.88944 -9.88942 -0.80703 -0.77312 -0.76641 -0.73466 -0.69745 -0.68892 -0.67714 -0.67060 -0.64984 -0.64462 -0.60693 -0.59223 -0.56420 -0.54371 -0.53532 -0.51804 -0.50844 -0.49810 -0.46137 -0.44364 -0.43363 -0.41822 -0.41418 -0.40552 -0.39034 -0.39018 -0.37938 -0.37691 -0.36997 -0.36906 -0.36885 -0.36535 -0.35747 -0.34991 -0.33530 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.17424 0.81385 0.71537 0.71122 0.88216 0.86095 0.91766 0.05184 0.18189 0.25853 1.17438 0.81369 0.75113 0.44496 0.88288 0.91876 0.78603 -0.12071 -0.07558 0.13253 1.17438 0.81369 0.75114 0.44486 0.88288 0.91875 0.78604 -0.12104 -0.07544 0.13245 1.17435 0.81368 0.75252 0.46045 0.90816 0.91039 0.79249 -0.09110 -0.03463 0.17033 1.17435 0.81368 0.75252 0.46044 0.90816 0.91041 0.79248 -0.09084 -0.03476 0.17037 1.17442 0.81395 0.75505 0.40043 0.89587 0.76387 0.91486 -0.17162 0.21728 -0.32276 1.17436 0.81397 0.74860 0.56905 0.92006 0.92207 0.78055 0.20474 0.06314 0.24343 1.17436 0.81397 0.74861 0.56900 0.92004 0.92205 0.78057 0.20490 0.06294 0.24346 1.17433 0.81393 0.74431 0.58231 0.91372 0.91513 0.79807 0.22987 0.12330 0.25314 1.17433 0.81393 0.74424 0.58268 0.91377 0.91516 0.79808 0.22958 0.12156 0.25292 1.17443 0.81401 0.75684 0.39423 0.88778 0.90862 0.77183 -0.12388 -0.21738 0.15717 1.17443 0.81401 0.75683 0.39424 0.88780 0.90858 0.77184 -0.12327 -0.21848 0.15747 1.17440 0.81406 0.75115 0.55300 0.89188 0.93150 0.78446 0.07483 0.20743 0.23477 1.17440 0.81406 0.75119 0.55288 0.89182 0.93149 0.78443 0.07657 0.20767 0.23501 1.17439 0.81405 0.75110 0.56279 0.91833 0.76446 0.93139 0.06679 0.25905 0.21783 1.17438 0.81399 0.75136 0.56594 0.93684 0.75607 0.92090 0.13299 0.22959 0.10165 1.17419 0.81431 0.72286 0.73427 0.90545 0.90533 0.92029 0.21047 0.20981 0.22884 1.17419 0.81431 0.72284 0.73436 0.90561 0.90513 0.92033 0.21065 0.20993 0.22853 1.17441 0.81415 0.75435 0.52564 0.92962 0.75346 0.92144 0.10638 0.24958 0.00041 1.17442 0.81413 0.75569 0.52437 0.91412 0.75142 0.93847 -0.04391 0.25132 0.14501 1.17442 0.81417 0.75458 0.53763 0.93210 0.75613 0.91418 0.11217 0.24911 0.00631 0.50734 0.24291 0.51547 0.23762 0.51546 0.23762 0.51643 0.24263 0.51642 0.24271 0.51637 0.25498 0.51639 0.25496 0.51657 0.25352 0.51458 0.24280 0.51097 0.26532 0.50990 0.26497 0.50737 0.25820 0.51105 0.26524 0.50980 0.26489 0.50739 0.25835 0.51643 0.25907 0.51608 0.25987 0.51603 0.25676 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.567701 0.291924 0.292291 0.143370 0.143212 0.558644 -0.439967 -0.439900 -0.548109 -0.546277 0.476337 0.476539 -0.417479 -0.419528 -0.460190 -0.383717 -0.825815 -0.825895 -0.229441 -0.225034 -0.250799 0.249750 0.246911 0.246912 0.240935 0.240874 0.228658 0.228660 0.229911 0.242615 0.223709 0.225135 0.234431 0.223710 0.225310 0.234256 0.224493 0.224052 0.227212 0.00000 -1.69959827e-01 -1.32606554e-03 4.02250892e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4320 -0.0034 0.1022 0.4439 -108.8802 -114.2057 -120.8735 0.0025 -5.0009 0.0073 5.7729 0.4474 -6.2204 0.0025 -5.0009 0.0073 21.3115 -0.0876 -6.5801 -30.3484 -0.0056 9.2904 25.7416 -0.0230 -4.6227 -0.0593 -4335.4319 -3584.6459 -540.5176 -0.0756 4.4226 0.4972 -0.0717 38.7836 0.1887 -1431.9103 -826.9664 -797.5703 0.1152 -25.7175 0.0072 0 -809.9459878 6.776E-9 5.078E-5 4.2920325,0.3326496,-4.6246822,0.0018268,-3.718019,0.0054235 C01 [X(C21H18)] -0.1699598 -0.0013261 0.0402251 @ 0.000326536 -0.000000057 0.000189739 0.000013149 -0.000088365 -0.000076997 0.000012732 0.000087687 -0.000077169 -0.000042398 -0.000026700 0.000028933 -0.000041360 0.000026606 0.000028299 -0.000136570 0.000000083 -0.000084825 0.000012162 0.000036919 -0.000036017 0.000011794 -0.000036334 -0.000035849 -0.000059666 0.000031277 0.000034826 -0.000060226 -0.000030715 0.000034919 0.000042121 -0.000035129 -0.000023795 0.000042105 0.000035818 -0.000023647 -0.000064631 -0.000064766 0.000027508 -0.000063547 0.000064463 0.000027732 0.000008121 -0.000000046 -0.000049213 -0.000025249 0.000000017 0.000022879 0.000081813 0.000069495 -0.000037207 0.000080794 -0.000070671 -0.000037098 0.000014752 -0.000000022 -0.000000269 0.000014849 -0.000000019 0.000016838 0.000013828 0.000000005 0.000009947 -0.000122773 0.000000003 -0.000018775 0.000011806 0.000021229 0.000000832 0.000011798 -0.000021186 0.000000918 0.000018169 0.000007030 -0.000012836 0.000018175 -0.000007111 -0.000012710 -0.000009270 0.000009935 0.000007364 -0.000009239 -0.000010044 0.000007317 0.000005734 0.000000040 0.000020389 0.000001402 0.000000020 -0.000010071 -0.000023562 -0.000014310 0.000025644 -0.000018449 -0.000031640 0.000016602 -0.000019195 -0.000015767 -0.000000972 -0.000023585 0.000015084 0.000025177 -0.000017670 0.000031023 0.000016705 -0.000019279 0.000016175 -0.000000667 0.000010716 0.000000011 0.000001031 0.000000971 -0.000000015 -0.000001295 0.000003141 -0.000000022 -0.000004186 252.22469999999987 AuxInfo=1/0/N:17,18,21,19,20,15,16,13,14,7,8,9,10,11,12,6,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s9;s10;s7s11;s8s12;s6;s6;s11;s12;s15;s16;s19s20;s1;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000257882 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.22469999999987 0 1 AuxInfo=1/0/N:17,18,21,19,20,15,16,13,14,7,8,9,10,11,12,6,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s9;s10;s7s11;s8s12;s6;s6;s11;s12;s15;s16;s19s20;s1;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22571.inp" -scrdir="/scratch/" chk=000257882-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 000257882 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000053 0.116355 0.025603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.503486e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1489.0755940918 246 576 246 72 72 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22469999999987 AuxInfo=1/0/N:17,18,21,19,20,15,16,13,14,7,8,9,10,11,12,6,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s9;s10;s7s11;s8s12;s6;s6;s11;s12;s15;s16;s19s20;s1;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534906 0.000000 1.534915 2.380626 0.000000 2.436329 1.426528 2.356209 0.000000 2.436364 2.356194 1.426593 1.477179 0.000000 1.530550 2.587089 2.587084 3.631524 3.631560 0.000000 2.654699 1.403660 3.765709 2.453236 3.687133 3.274213 0.000000 2.654668 3.765651 1.403595 3.687087 2.453235 3.274231 5.128975 0.000000 3.773367 2.464049 3.740889 1.410872 2.628007 4.874303 2.849276 5.018669 0.000000 3.773328 3.740793 2.464047 2.627950 1.410790 4.874321 5.018631 2.849286 3.327847 0.000000 4.361918 2.841830 4.756930 2.448868 3.876411 5.284484 2.477599 6.122956 1.419367 4.728290 0.000000 4.361927 4.756905 2.841837 3.876426 2.448864 5.284545 6.122996 2.477613 4.728373 1.419448 6.112781 0.000000 3.907389 2.430754 4.745716 2.808210 4.265507 4.606818 1.417202 6.148231 2.446859 5.404644 1.421984 6.684313 0.000000 3.907426 4.745701 2.430762 4.265492 2.808200 4.606940 6.148280 1.417287 5.404693 2.446858 6.684288 1.421907 6.978483 0.000000 2.560452 3.687248 3.687016 4.879290 4.879223 1.416348 4.105696 4.105272 6.108409 6.108224 6.382359 6.382070 5.506314 5.505986 0.000000 2.564037 3.180647 3.180875 3.955306 3.955453 1.419379 3.779429 3.779908 5.041880 5.042161 5.454060 5.454528 4.896782 4.897414 2.439736 0.000000 5.880337 4.361616 6.196644 3.846100 5.178246 6.779005 3.866474 7.529351 2.553845 5.797002 1.520058 7.215185 2.554677 7.957366 7.865523 6.856369 0.000000 5.880357 6.196504 4.361651 5.178072 3.845961 6.779004 7.529243 3.866671 5.796791 2.553712 7.214895 1.520071 7.957174 2.554845 7.865250 6.856624 8.138063 0.000000 3.865594 4.882082 4.881880 6.062351 6.062294 2.462133 5.145853 5.145498 7.236220 7.236075 7.430249 7.430001 6.485443 6.485178 1.414814 2.823647 8.867893 8.867598 0.000000 3.862859 4.506049 4.506182 5.340609 5.340714 2.458454 4.884624 4.884979 6.355408 6.355643 6.644135 6.644522 5.971571 5.972105 2.818429 1.410616 7.980798 7.980961 2.443913 0.000000 4.378081 5.218784 5.218735 6.258051 6.258067 2.847533 5.479615 5.479597 7.345846 7.345881 7.547937 7.547985 6.691903 6.692019 2.448756 2.451494 8.922820 8.922720 1.412455 1.416204 0.000000 1.110990 2.164074 2.164071 3.110527 3.110556 2.141325 3.020261 3.020185 4.371850 4.371764 4.862113 4.862065 4.300171 4.300140 2.585882 3.447392 6.351636 6.351748 3.999205 4.599779 4.824557 0.000000 2.943586 2.177882 4.318704 3.452153 4.532934 3.171854 1.095938 5.582587 3.945086 5.916527 3.467069 6.908878 2.185097 6.748669 3.655855 3.782588 4.739053 8.366778 4.568939 4.667180 5.012304 3.114205 0.000000 2.943601 4.318698 2.177849 4.532917 3.452178 3.171959 5.582635 1.095937 5.916591 3.945097 6.908876 3.467058 6.748654 2.185158 3.655382 3.783239 8.366881 4.739279 4.568564 4.667713 5.012382 3.114135 5.842193 0.000000 4.619703 3.461603 4.272878 2.184350 2.943571 5.753442 3.946452 5.393761 1.097187 3.158278 2.180538 4.567945 3.441985 5.499080 7.036817 5.832302 2.757425 5.389790 8.163700 7.145144 8.214556 5.225521 5.042231 6.389225 0.000000 4.619672 4.272783 3.461622 2.943523 2.184287 5.753493 5.393712 3.946477 3.158250 1.097201 4.567841 2.180626 5.499031 3.441990 7.036711 5.832585 5.390038 2.757165 8.163644 7.145416 8.214664 5.225416 6.389159 5.042257 2.635577 0.000000 4.819911 3.423856 5.784254 3.905049 5.360583 5.354954 2.177968 7.181230 3.437077 6.495840 2.175982 7.780980 1.096882 8.057021 6.099452 5.614094 2.746755 9.046704 6.962104 6.536655 7.161170 5.126313 2.509889 7.722554 4.343091 6.551686 0.000000 4.819916 5.784217 3.423826 5.360553 3.905025 5.355074 7.181257 2.178010 6.495879 3.437090 7.780943 2.175919 8.057002 1.096868 6.099033 5.614826 9.046895 2.747069 6.961763 6.537313 7.161317 5.126222 7.722544 2.509906 6.551733 4.343116 9.129820 0.000000 2.757775 3.910729 3.910368 5.127050 5.126921 2.176333 4.294088 4.293375 6.358663 6.358328 6.612443 6.611909 5.705531 5.704880 1.097709 3.434912 8.091775 8.091349 2.179358 3.916137 3.441688 2.314612 3.793853 3.792973 7.296636 7.296392 6.274101 6.273276 0.000000 2.760687 3.014311 3.014775 3.426992 3.427268 2.177280 3.720873 3.721747 4.387990 4.388535 4.914838 4.915711 4.610112 4.611196 3.432797 1.096495 6.246864 6.247421 3.920142 2.177697 3.445004 3.819051 4.006826 4.007852 5.063667 5.064157 5.406609 5.407843 4.339701 0.000000 6.405276 4.872503 6.913714 4.614708 6.018587 7.132524 4.093598 8.281877 3.449848 6.747717 2.181374 8.156759 2.686236 8.816937 8.132324 7.150633 1.103927 9.135470 9.027334 8.148854 9.038052 6.869048 4.781508 9.050005 3.788481 6.402112 2.441058 9.910709 8.387504 6.605900 0.000000 6.354092 4.890123 6.457612 4.132511 5.302303 7.227369 4.605696 7.715849 2.756207 5.697474 2.182900 7.101968 3.399994 7.981262 8.421005 7.139769 1.104887 7.875379 9.388586 8.252804 9.317004 6.945885 5.540504 8.622542 2.583235 5.134728 3.691777 9.046768 8.736689 6.390533 1.786838 0.000000 6.340339 4.860636 6.612256 4.300021 5.564128 7.391868 4.404739 7.918158 3.023986 6.102099 2.179399 7.506660 3.146679 8.295115 8.420090 7.631655 1.107553 8.361910 9.513013 8.817444 9.695172 6.659658 5.257606 8.772592 3.087464 5.637321 3.287359 9.374111 8.517879 7.071921 1.781730 1.780173 0.000000 6.405204 6.915386 4.872235 6.021277 4.616437 7.134802 8.284118 4.091238 6.751756 3.452430 8.160829 2.181321 8.820248 2.682796 8.132179 7.157502 9.140665 1.103872 9.028855 8.156717 9.043188 6.865681 9.051698 4.778039 6.406911 3.792779 9.914194 2.434640 8.384338 6.615421 10.111236 8.877954 9.409236 0.000000 6.354414 6.460941 4.889850 5.307944 4.136238 7.223464 7.720011 4.601868 5.706010 2.762163 7.110259 2.182893 7.987609 3.394938 8.416613 7.133003 7.885904 1.104966 9.381636 8.243533 9.307868 6.948121 8.625478 5.534887 5.145409 2.594657 9.053250 3.683674 8.734219 6.384010 8.880178 7.481376 8.151584 1.786758 0.000000 6.340128 6.606541 4.861300 5.554854 4.293867 7.393421 7.911056 4.411812 6.088307 3.014786 7.492796 2.179484 8.284348 3.155924 8.423916 7.631987 8.345477 1.107518 9.517617 8.819035 9.698753 6.661335 8.767366 5.267797 5.620510 3.071031 9.363007 3.302747 8.522503 7.070019 9.390196 8.120325 8.424333 1.781894 1.780078 0.000000 4.738691 5.781089 5.780805 7.014435 7.014335 3.451620 5.956198 5.955656 8.189906 8.189662 8.327463 8.327039 7.303368 7.302879 2.179231 3.919638 9.755400 9.754962 1.096004 3.439428 2.178944 4.673611 5.262179 5.261549 9.141234 9.141096 7.701401 7.700768 2.506501 5.016132 9.875943 10.335800 10.356400 9.875933 10.328865 10.362177 0.000000 4.737740 5.213200 5.213424 5.882993 5.883148 3.448993 5.554195 5.554750 6.770125 6.770497 7.051162 7.051770 6.480330 6.481122 3.914515 2.174888 8.285126 8.285445 3.437598 1.096092 2.180298 5.573038 5.415707 5.416469 7.475894 7.476294 7.009722 7.010716 5.012225 2.505566 8.411390 8.441139 9.200322 8.422022 8.430260 9.201072 4.346333 0.000000 5.473929 6.281740 6.281685 7.312668 7.312680 3.943381 6.463384 6.463360 8.360479 8.360518 8.512512 8.512557 7.626586 7.626700 3.443487 3.444484 9.842866 9.842741 2.180690 2.183721 1.095849 5.898682 5.936487 5.936557 9.220571 9.220693 8.018711 8.018862 4.348539 4.350272 9.892190 10.218534 10.651518 9.898061 10.208061 10.655615 2.513742 2.513778 0.000000 C21H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.22469999999987 AuxInfo=1/0/N:17,18,21,19,20,15,16,13,14,7,8,9,10,11,12,6,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s9;s10;s7s11;s8s12;s6;s6;s11;s12;s15;s16;s19s20;s1;s7;s8;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3336662 0.2754641 0.1658785 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= 13203 NPrTT= 67656 LenC2= 11743 LenP2D= 37825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.79D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -809.640644032652 -809.765018588682 -0.124374556030 -809.936066006762 -0.171047418080 -809.928840966381 0.007225040381 -809.945169902249 -0.016328935868 -809.945914361427 -0.000744459178 -809.945954073461 -0.000039712034 -809.945961112471 -0.000007039010 -809.945982075573 -0.000020963103 -809.945982002552 0.000000073022 -809.945982354304 -0.000000351753 -809.945982480984 -0.000000126680 -809.945982493580 -0.000000012596 -809.945982494147 -0.000000000567 -809.945982494194 -0.000000000047 -809.945982494219 -0.000000000025 -809.945982494 16 8.055860836030e+02 -4.857394446917e+03 1.752786786728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063773. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 5.95D+02 1.81D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.11D+02 2.16D+00. 117 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 4.41D-01 5.52D-02. 117 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.35D-04 1.29D-03. 81 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 2.71D-08 2.03D-05. 14 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.71D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.96D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 566 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.281 0.000 268.587 -20.580 0.005 147.827 500.534 -0.017 485.690 -70.098 -0.001 293.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3794.700S 2018-02-22T16:51:16.000+01:00 -9.91623 -9.91419 -9.91207 -9.91206 -9.90675 -9.90659 -9.90470 -9.90470 -9.90403 -9.90308 -9.90274 -9.90237 -9.89978 -9.89976 -9.89938 -9.89843 -9.89841 -9.89828 -9.89828 -9.88944 -9.88942 -0.80703 -0.77312 -0.76641 -0.73466 -0.69745 -0.68892 -0.67714 -0.67060 -0.64984 -0.64462 -0.60693 -0.59223 -0.56420 -0.54371 -0.53532 -0.51804 -0.50844 -0.49810 -0.46137 -0.44364 -0.43363 -0.41822 -0.41418 -0.40552 -0.39034 -0.39018 -0.37938 -0.37691 -0.36997 -0.36906 -0.36885 -0.36535 -0.35746 -0.34991 -0.33530 -0.32819 -0.32166 -0.32100 -0.30889 -0.30414 -0.29925 -0.29711 -0.29311 -0.28775 -0.27993 -0.24546 -0.22463 -0.22207 -0.20886 -0.20842 -0.18779 -0.05747 -0.03959 -0.03670 -0.03523 -0.02004 0.00622 0.07478 0.09190 0.09344 0.09710 0.09743 0.10376 0.10454 0.12861 0.13003 0.13045 0.13314 0.13743 0.14038 0.14205 0.14745 0.15287 0.15372 0.15836 0.16450 0.16953 0.17288 0.17759 0.17980 0.19153 0.20147 0.20918 0.20930 0.22636 0.23092 0.23526 0.24100 0.24432 0.25041 0.25334 0.25394 0.26080 0.26497 0.26577 0.27425 0.28242 0.28564 0.29442 0.29856 0.30525 0.31267 0.32329 0.32412 0.33578 0.33992 0.34480 0.34784 0.35219 0.35367 0.36805 0.36854 0.37103 0.37213 0.37889 0.38359 0.38778 0.38981 0.39650 0.40157 0.40495 0.41739 0.41752 0.42092 0.42440 0.42895 0.43621 0.44052 0.44556 0.45360 0.45903 0.46034 0.46575 0.47435 0.48333 0.48555 0.51116 0.52658 0.52848 0.53776 0.54129 0.54462 0.54883 0.57604 0.58374 0.59976 0.60137 0.62036 0.62099 0.63287 0.64441 0.66482 0.66601 0.67445 0.69107 0.70050 0.70851 0.74274 0.74929 0.75203 0.77127 0.79943 0.82992 0.85570 0.87301 0.87924 0.89447 0.90318 0.90913 0.91542 0.93148 0.95713 0.97211 0.98013 0.98210 0.98978 1.01482 1.02177 1.03961 1.04606 1.06557 1.07480 1.07783 1.08019 1.08976 1.10493 1.12127 1.13280 1.17943 1.19737 1.21115 1.22063 1.22502 1.25942 1.26104 1.27395 1.30057 1.33196 1.37519 1.37681 1.43900 1.45900 1.48502 1.55329 22.27878 22.38429 22.45734 22.53140 22.56101 22.56860 22.59777 22.59862 22.63603 22.64290 22.65441 22.65601 22.68602 22.68961 22.72141 22.73671 22.75661 22.75698 22.77851 22.81552 22.83559 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.567679 0.291905 0.292271 0.143377 0.143220 0.558679 -0.439957 -0.439889 -0.548115 -0.546285 0.476337 0.476539 -0.417479 -0.419526 -0.460184 -0.383759 -0.825816 -0.825897 -0.229442 -0.225032 -0.250800 0.249746 0.246908 0.246909 0.240936 0.240875 0.228657 0.228659 0.229911 0.242619 0.223710 0.225136 0.234430 0.223711 0.225312 0.234256 0.224495 0.224049 0.227212 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C C C C C C C C C C C C C -0.317932 0.291905 0.292271 0.143377 0.143220 0.558679 -0.193048 -0.192980 -0.307179 -0.305410 0.476337 0.476539 -0.188822 -0.190867 -0.230274 -0.141140 -0.142540 -0.142618 -0.004947 -0.000982 -0.023588 0.00000 -1.70620284e-01 -1.36541159e-03 3.74371309e-02 2.73280875e+02 -8.49441184e-05 2.68587456e+02 -2.05803013e+01 4.76478551e-03 1.47826660e+02 -24.5431 -17.3551 -9.6554 -6.5737 -0.0006 -0.0005 0.0003 4.5373 4.8074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.5188 -17.2497 -4.3392 43.5386 47.6294 85.4425 99.5614 133.8736 162.8637 212.2024 221.7948 267.3967 290.5769 298.4658 330.8040 358.4806 401.8942 402.7813 419.5062 442.4785 456.8986 496.1102 503.5952 570.0806 576.6716 611.8825 615.6991 630.3355 643.3079 703.3793 704.3815 725.2896 745.3190 762.0169 795.1915 800.1979 825.6815 853.0811 853.8753 856.7291 858.2718 894.7962 899.5775 922.7400 927.1088 961.7835 962.9051 976.3195 989.5470 991.0632 994.6460 999.8675 1026.5112 1030.9162 1047.0305 1047.2098 1078.3847 1109.7795 1127.8793 1153.7697 1171.0482 1177.0797 1187.5229 1188.5334 1192.7847 1207.0942 1214.8316 1243.4681 1254.5919 1285.4281 1300.2119 1332.1750 1364.2962 1382.6324 1390.1936 1395.3783 1396.1561 1404.0235 1441.2383 1447.4329 1470.9174 1472.0780 1474.0168 1476.6541 1478.7434 1482.8935 1491.7625 1586.0126 1590.1429 1593.5873 1611.8202 1624.0556 1627.5282 2959.5834 2973.2884 2973.6437 3053.6231 3053.7444 3083.0293 3083.3418 3111.9425 3116.5062 3118.8529 3119.2933 3119.9539 3121.9298 3133.7183 3142.7457 3143.2222 3144.9081 3161.8501 1.0139 1.0151 3.7576 4.3104 4.6101 4.1311 3.6331 3.8114 3.9777 4.3326 3.6679 4.4269 2.9321 4.5639 4.0864 3.7328 4.3761 2.8115 2.9343 2.9427 3.9595 3.7266 4.3761 5.2253 3.9640 3.4188 6.3174 4.4017 6.8893 4.4457 1.7398 5.5369 2.6333 2.4984 4.0407 1.9877 1.3804 2.9826 1.2685 2.9195 2.5654 1.3500 1.5751 3.6752 1.5787 1.3738 1.3954 1.3866 1.4525 6.2971 1.3157 1.4780 2.2140 2.4468 1.5679 1.5607 1.6320 2.6019 1.5676 1.7818 1.0586 1.3188 1.1163 1.9875 1.8547 1.3527 3.7245 1.9188 2.7523 1.4027 1.9482 1.2870 5.6555 7.8911 3.6328 1.2272 1.3577 3.4489 2.1808 2.8790 1.0988 1.2400 1.0835 1.6098 1.7285 2.3662 2.8928 6.8097 6.3608 6.2420 6.1081 7.5460 6.9559 1.0816 1.0383 1.0383 1.0954 1.0955 1.0995 1.0994 1.0875 1.0912 1.0891 1.0878 1.0899 1.0859 1.0912 1.0966 1.0967 1.0961 1.1015 0.0004 0.0002 0.0000 0.0048 0.0062 0.0178 0.0212 0.0402 0.0622 0.1149 0.1063 0.1865 0.1459 0.2395 0.2635 0.2826 0.4165 0.2687 0.3042 0.3395 0.4870 0.5404 0.6539 1.0005 0.7767 0.7541 1.4110 1.0304 1.6798 1.2959 0.5086 1.7161 0.8619 0.8547 1.5054 0.7499 0.5545 1.2788 0.5449 1.2625 1.1134 0.6368 0.7510 1.8437 0.7995 0.7488 0.7623 0.7787 0.8380 3.6441 0.7669 0.8706 1.3745 1.5321 1.0127 1.0084 1.1182 1.8880 1.1749 1.3975 0.8553 1.0766 0.9275 1.6542 1.5547 1.1613 3.2386 1.7480 2.5524 1.3656 1.9405 1.3457 6.2021 8.8879 4.1365 1.4079 1.5593 4.0057 2.6689 3.5538 1.4007 1.5831 1.3870 2.0681 2.2270 3.0657 3.7929 10.0924 9.4762 9.3396 9.3495 11.7265 10.8557 5.5818 5.4084 5.4093 6.0181 6.0193 6.1575 6.1584 6.2052 6.2443 6.2416 6.2360 6.2510 6.2356 6.3134 6.3816 6.3837 6.3871 6.4880 0.5761 0.5425 0.0004 0.2758 0.1106 1.9277 0.0259 0.4160 2.1076 0.8901 0.0021 0.0190 1.2513 0.3724 0.0570 0.4345 0.3808 0.1079 8.7802 0.0040 4.3820 2.7029 7.9087 2.3149 3.4818 0.0086 0.6020 22.7079 8.0881 2.9848 47.5423 0.1505 19.2990 16.5247 13.7969 54.6604 0.0078 14.5522 0.0205 0.2236 11.0694 7.2548 0.2731 2.6809 0.9708 0.3660 1.3002 0.0112 0.0864 0.4927 0.0667 1.5018 8.3982 3.7751 5.7788 28.6720 11.8575 4.8251 4.1274 2.2616 0.1441 0.2800 0.7417 0.5228 4.9107 0.7818 0.0361 0.4393 1.1358 0.0572 0.1900 2.4866 17.6221 0.1670 3.4877 6.6177 9.1701 2.0302 9.8309 10.6298 21.0544 24.3828 17.3838 14.2337 12.1917 19.7010 18.3707 0.0052 4.7709 6.6503 10.2621 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