Gaussian 09 GINC-KIMIK2074 CBGUSER 000180994 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 397.69410639999967 0 1 AuxInfo=1/0/N:29,27,28,22,20,25,26,23,12,13,14,15,19,16,9,18,10,17,24,21,11,7,8,1,2,3,5,4,6/E:(2,3)(6,7)(9,10)(11,12)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:46ClFFOO1OCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3s7;s7s8;s7;s4s5s7;s10;s10;s12;s13;s4;s1s14s15;s16;s18;s18;s6s19;s20;s21s22;s6;s24;s24;s25;s26;s27s28;s9;s9;s12;s13;s14;s15;s16;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15325.inp" -scrdir="/scratch/" chk=000180994.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180994 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 35 19 19 16 16 16 12 12 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 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 3 1 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 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 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 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 7 7 7 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 17 8 8 11 16 11 21 24 8 9 10 11 9 30 31 12 13 14 32 15 33 17 34 17 35 18 36 37 19 20 21 38 22 39 23 23 40 41 25 26 27 42 28 43 29 44 29 45 46 1.7272 1.3339 1.3323 1.3752 1.4608 1.2044 1.3931 1.3962 1.5344 1.542 1.4899 1.508 1.4994 1.0925 1.0947 1.4041 1.4032 1.3961 1.0922 1.397 1.0907 1.3971 1.0925 1.3969 1.0902 1.5044 1.108 1.1089 1.4001 1.402 1.3978 1.0906 1.4004 1.0879 1.4043 1.3942 1.0907 1.0879 1.3988 1.4034 1.3982 1.087 1.3948 1.0886 1.3984 1.09 1.4015 1.0908 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 11 21 8 8 9 9 10 2 2 2 3 3 7 7 8 8 30 7 7 12 4 4 5 10 10 14 10 10 15 12 12 17 13 13 17 4 4 4 18 18 36 1 1 14 16 16 19 18 18 21 18 18 22 6 6 19 20 20 23 21 21 22 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 10 11 10 11 11 3 7 9 7 9 30 31 30 31 31 12 13 13 5 7 7 14 32 32 15 33 33 17 34 34 17 35 35 18 36 37 36 37 37 14 15 15 19 20 20 21 38 38 22 39 39 19 23 23 23 40 40 22 41 41 25 26 26 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 117.3655 120.1866 120.6625 118.9552 120.3789 116.5675 112.1534 104.4812 121.2563 122.1759 121.3402 122.506 119.1415 118.8753 120.3357 120.6575 109.7877 119.6722 119.8924 120.426 123.0835 108.8931 128.0144 119.9975 119.9011 120.0998 119.9702 120.1768 119.8508 118.6903 120.6454 120.6616 118.7008 120.6232 120.6754 110.1517 109.3144 101.5855 112.9485 111.8495 110.3885 119.0042 118.7858 122.2098 120.2024 119.2481 120.5335 118.0728 120.4161 121.494 120.0164 120.4229 119.5573 123.7741 113.4843 122.5979 120.7075 119.6713 119.6211 118.0697 119.9616 121.9669 123.6475 113.5085 122.6648 117.9627 121.087 120.9426 118.081 120.165 121.7539 120.6116 119.4564 119.9312 120.4742 119.5203 120.0026 120.2036 119.9818 119.8132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 16 16 11 11 11 24 24 21 21 10 10 11 11 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 2 2 3 3 7 7 13 13 7 7 12 12 10 10 32 32 10 10 33 33 12 12 34 34 13 13 35 35 4 4 36 36 37 37 16 16 20 20 16 16 19 19 18 18 38 38 18 18 39 39 6 6 19 19 20 20 40 40 6 6 26 26 6 6 25 25 24 24 42 42 24 24 43 43 25 25 44 44 26 26 45 45 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 11 11 16 16 16 21 21 24 24 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 7 18 36 37 19 23 25 26 2 3 2 3 30 31 30 31 12 13 12 13 12 13 4 5 4 5 4 5 30 31 30 31 14 32 14 32 15 33 15 33 17 34 17 34 17 35 17 35 1 15 1 15 1 14 1 14 19 20 19 20 19 20 21 38 21 38 22 39 22 39 6 23 6 23 23 40 23 40 22 41 22 41 21 41 21 41 27 42 27 42 28 43 28 43 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 46 -4.073 176.9378 -93.9442 30.7163 147.3759 -34.1403 150.1257 -34.5141 150.2437 138.9194 3.512 -7.0802 -142.4875 -1.0029 -139.6015 140.4263 1.8277 -63.8765 117.2317 -132.7872 48.3211 84.2329 -94.6588 77.3353 -101.5897 144.1276 -34.7974 -71.3757 109.6993 -140.8157 2.5869 -2.1192 141.2834 -179.659 -0.1218 -0.7733 178.7639 179.6469 0.1911 0.7637 -178.6921 0.2222 179.6295 -179.3141 0.0933 -0.2037 -179.9201 179.2538 -0.4626 -179.7972 0.3446 0.7956 -179.0626 179.7876 -0.354 -0.4962 179.3623 -28.3362 153.1082 -150.8825 30.562 83.8506 -94.7049 -178.2886 3.1892 0.2482 -178.274 178.627 -2.0399 0.0764 179.4095 -175.5699 -0.215 2.9355 178.2905 -0.4515 179.6352 -179.7903 0.2964 175.6451 -3.8816 -0.1459 -179.6725 0.4794 179.996 -179.6073 -0.0906 -174.8635 4.1401 -0.0472 178.9564 175.0386 -5.1042 -0.2567 179.6005 0.0798 179.7503 -178.9253 0.7452 0.531 179.9128 -179.3238 0.0581 0.1943 179.7646 -179.4746 0.0957 -0.5092 179.9197 -179.8881 0.5408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 276 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 46 46 46 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= 22578 NPrTT= 116099 LenC2= 19308 LenP2D= 59530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.43D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00185 0.00358 0.00606 0.01208 0.01606 0.01685 0.02021 0.02044 0.02060 0.02071 0.02082 0.02089 0.02093 0.02096 0.02097 0.02106 0.02111 0.02112 0.02117 0.02123 0.02124 0.02127 0.02131 0.02146 0.02152 0.02165 0.02222 0.02265 0.02293 0.02396 0.02590 0.02863 0.02983 0.03527 0.03910 0.04196 0.04411 0.04828 0.05694 0.05895 0.07010 0.07795 0.09448 0.11941 0.12697 0.14586 0.15628 0.15751 0.15944 0.15966 0.15990 0.16000 0.16002 0.16009 0.16011 0.16022 0.16039 0.16075 0.16153 0.16619 0.18335 0.19890 0.21024 0.21185 0.21620 0.21976 0.22045 0.22342 0.22819 0.23003 0.23399 0.23816 0.24167 0.24291 0.24743 0.25056 0.25254 0.25608 0.26465 0.26697 0.28064 0.29012 0.29363 0.30690 0.31714 0.32640 0.32859 0.33641 0.34147 0.34336 0.34530 0.34570 0.34585 0.34687 0.34737 0.34750 0.34791 0.34825 0.34877 0.34987 0.35094 0.35118 0.35166 0.35227 0.36460 0.39317 0.41024 0.41635 0.41797 0.42013 0.42398 0.42957 0.43828 0.44859 0.45379 0.45471 0.45586 0.45700 0.45970 0.46064 0.46294 0.46343 0.46560 0.46828 0.48612 0.51938 0.52842 0.57072 0.64158 0.68900 1.07689 RFO step: Lambda=-3.12703172D-08. 1 2 0.00049905 0.00000011 0.00000004 0.00000002 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 R43 R44 R45 R46 R47 R48 R49 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 A73 A74 A75 A76 A77 A78 A79 A80 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 D107 D108 D109 D110 D111 3.45339 2.66276 2.66693 2.61518 2.86502 2.36719 2.67176 2.68835 2.89570 2.98481 2.84722 2.87698 2.81563 2.06576 2.06845 2.67560 2.67654 2.66691 2.06764 2.66903 2.07113 2.66032 2.06639 2.66037 2.06684 2.85608 2.08367 2.07992 2.67735 2.67909 2.66910 2.06959 2.67114 2.06895 2.67168 2.66573 2.06951 2.06747 2.66716 2.67314 2.66900 2.06751 2.67044 2.06886 2.67358 2.07028 2.67382 2.07028 2.06941 2.03045 2.11806 2.09132 2.01505 2.09571 1.97949 2.04586 1.88718 2.09697 2.10985 2.07632 2.09577 2.04629 2.00673 2.05501 2.04269 2.04881 2.11284 2.08729 2.08229 2.17423 1.93148 2.17740 2.10600 2.09221 2.08497 2.10862 2.09299 2.08156 2.07120 2.10879 2.10320 2.06747 2.11078 2.10493 1.93166 1.88342 1.78383 1.95621 1.96380 1.93601 2.07613 2.07629 2.13076 2.08734 2.10180 2.09405 2.08628 2.09729 2.09962 2.09050 2.08598 2.10664 2.15275 2.01900 2.10874 2.10460 2.09340 2.08517 2.08198 2.07542 2.12578 2.02180 2.14197 2.11597 2.08016 2.07831 2.12471 2.07596 2.10579 2.10137 2.10144 2.08500 2.09675 2.10372 2.08196 2.09746 2.08907 2.09828 2.09582 -0.07276 3.08183 -1.52485 0.62146 2.66344 0.54593 -2.67406 -2.53235 0.69751 2.43897 0.04589 -0.16077 -2.55385 0.00444 -2.51161 2.54860 0.03255 -0.98836 2.19541 -2.15880 1.02497 1.60210 -1.49732 2.04025 -1.08832 -3.13646 0.01816 -0.57412 2.58050 -2.48513 0.10543 -0.04269 2.54786 -3.09921 0.04069 0.00032 3.14022 3.09458 -0.04230 -0.00558 3.14073 0.00592 -3.13758 -3.13399 0.00570 0.00438 -3.13939 3.14129 -0.00248 3.13178 -0.00722 -0.00791 3.13628 -3.13689 0.00211 0.00687 -3.13732 -1.43239 1.70978 2.74731 -0.39371 0.55111 -2.58991 3.12741 -0.01367 -0.01475 3.12735 3.13840 -0.01559 -0.00262 3.12657 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0.00004 0.00004 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00014 -0.00012 0.00001 0.00003 0.00013 0.00014 -0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 -0.00007 0.00001 -0.00003 0.00005 0.00006 -0.00002 0.00008 0.00000 0.00018 0.00010 -0.00002 -0.00004 0.00001 0.00003 0.00000 -0.00017 -0.00009 -0.00014 0.00009 0.00007 0.00007 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00012 -0.00004 -0.00009 0.00001 0.00008 0.00000 0.00010 0.00000 -0.00007 0.00002 0.00000 0.00003 0.00012 -0.00002 0.00012 0.00000 0.00007 -0.00012 0.00003 -0.00004 -0.00001 -0.00006 0.00008 0.00009 -0.00020 0.00011 -0.00009 0.00006 -0.00006 0.00000 0.00006 0.00004 0.00000 -0.00004 -0.00002 -0.00003 0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00007 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00003 -0.00003 0.00006 0.00012 -0.00011 -0.00001 -0.00002 0.00005 -0.00003 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00013 -0.00007 0.00006 -0.00010 0.00004 0.00001 0.00009 -0.00011 0.00000 0.00003 -0.00003 0.00004 -0.00010 0.00005 -0.00004 0.00002 0.00003 0.00008 0.00010 -0.00021 -0.00026 -0.00025 0.00027 0.00034 -0.00042 -0.00049 -0.00001 0.00006 0.00006 0.00014 -0.00008 -0.00002 -0.00021 -0.00015 -0.00034 -0.00018 -0.00041 -0.00025 -0.00034 -0.00018 -0.00016 -0.00015 -0.00003 -0.00002 -0.00011 -0.00010 -0.00001 0.00015 0.00017 0.00033 0.00022 0.00010 0.00006 -0.00006 -0.00016 -0.00015 0.00000 0.00001 -0.00006 -0.00005 0.00005 0.00006 -0.00005 0.00005 -0.00006 0.00004 -0.00005 0.00001 -0.00006 0.00000 0.00010 0.00004 0.00000 -0.00006 -0.00021 -0.00029 -0.00018 -0.00026 -0.00019 -0.00028 -0.00009 -0.00010 0.00000 -0.00002 0.00008 0.00012 0.00000 0.00004 0.00008 0.00000 0.00010 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00007 -0.00005 0.00000 0.00002 -0.00001 -0.00003 -0.00002 -0.00005 -0.00003 -0.00005 0.00005 0.00003 -0.00002 0.00002 -0.00010 -0.00006 0.00004 -0.00001 0.00006 0.00001 0.00006 0.00004 0.00002 0.00000 -0.00008 -0.00007 -0.00003 -0.00002 0.00003 0.00002 0.00005 0.00004 3.45356 2.66286 2.66691 2.61514 2.86503 2.36721 2.67175 2.68818 2.89561 2.98466 2.84730 2.87706 2.81569 2.06575 2.06846 2.67560 2.67652 2.66691 2.06764 2.66906 2.07112 2.66034 2.06639 2.66035 2.06683 2.85606 2.08367 2.07992 2.67735 2.67912 2.66913 2.06959 2.67113 2.06897 2.67167 2.66576 2.06951 2.06747 2.66728 2.67310 2.66892 2.06752 2.67052 2.06885 2.67368 2.07028 2.67375 2.07030 2.06941 2.03048 2.11817 2.09129 2.01517 2.09571 1.97955 2.04574 1.88721 2.09694 2.10984 2.07627 2.09585 2.04637 2.00653 2.05512 2.04260 2.04887 2.11279 2.08729 2.08234 2.17427 1.93148 2.17736 2.10598 2.09218 2.08503 2.10860 2.09300 2.08158 2.07116 2.10886 2.10317 2.06744 2.11080 2.10494 1.93165 1.88342 1.78383 1.95617 1.96385 1.93602 2.07610 2.07626 2.13082 2.08746 2.10169 2.09404 2.08625 2.09734 2.09959 2.09053 2.08595 2.10663 2.15272 2.01901 2.10877 2.10458 2.09342 2.08518 2.08197 2.07543 2.12578 2.02175 2.14209 2.11590 2.08022 2.07820 2.12475 2.07597 2.10589 2.10127 2.10144 2.08503 2.09672 2.10376 2.08186 2.09751 2.08903 2.09829 2.09585 -0.07267 3.08193 -1.52506 0.62120 2.66318 0.54619 -2.67372 -2.53276 0.69701 2.43896 0.04595 -0.16071 -2.55371 0.00435 -2.51163 2.54839 0.03240 -0.98870 2.19523 -2.15921 1.02472 1.60176 -1.49750 2.04009 -1.08846 -3.13649 0.01814 -0.57423 2.58040 -2.48514 0.10558 -0.04252 2.54819 -3.09899 0.04079 0.00038 3.14016 3.09442 -0.04245 -0.00558 3.14074 0.00586 -3.13763 -3.13393 0.00576 0.00433 -3.13933 3.14123 -0.00244 3.13173 -0.00721 -0.00797 3.13628 -3.13678 0.00216 0.00687 -3.13737 -1.43260 1.70948 2.74713 -0.39398 0.55092 -2.59019 3.12732 -0.01377 -0.01476 3.12733 3.13848 -0.01547 -0.00262 3.12661 3.08239 0.02300 -0.05970 -3.11909 0.01217 -3.13363 -3.11692 0.02048 -3.07898 0.05822 -0.01357 3.12363 -0.00414 -3.14121 -3.14156 0.00456 -3.06200 0.07442 -0.00716 3.12926 3.05905 -0.07100 0.01029 -3.11975 -0.00154 3.14112 -3.13782 0.00484 -0.00479 -3.13594 3.12529 -0.00586 0.00689 -3.14113 -3.13577 -0.00061 -0.00368 -3.13885 3.12738 -0.00779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.001919 0.000499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.213869e-08 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 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 7 7 7 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 17 8 8 11 16 11 21 24 8 9 10 11 9 30 31 12 13 14 32 15 33 17 34 17 35 18 36 37 19 20 21 38 22 39 23 23 40 41 25 26 27 42 28 43 29 44 29 45 46 1.8275 1.4091 1.4113 1.3839 1.5161 1.2527 1.4138 1.4226 1.5323 1.5795 1.5067 1.5224 1.49 1.0932 1.0946 1.4159 1.4164 1.4113 1.0941 1.4124 1.096 1.4078 1.0935 1.4078 1.0937 1.5114 1.1026 1.1006 1.4168 1.4177 1.4124 1.0952 1.4135 1.0948 1.4138 1.4106 1.0951 1.0941 1.4114 1.4146 1.4124 1.0941 1.4131 1.0948 1.4148 1.0955 1.4149 1.0955 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 A80 11 21 8 8 9 9 10 2 2 2 3 3 7 7 8 8 30 7 7 12 4 4 5 10 10 14 10 10 15 12 12 17 13 13 17 4 4 4 18 18 36 1 1 14 16 16 19 18 18 21 18 18 22 6 6 19 20 20 23 21 21 22 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 10 11 10 11 11 3 7 9 7 9 30 31 30 31 31 12 13 13 5 7 7 14 32 32 15 33 33 17 34 34 17 35 35 18 36 37 36 37 37 14 15 15 19 20 20 21 38 38 22 39 39 19 23 23 23 40 40 22 41 41 25 26 26 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 116.3363 121.3557 119.8235 115.4539 120.0752 113.4163 117.2189 108.1272 120.1477 120.8852 118.9645 120.0786 117.2436 114.9772 117.7437 117.0375 117.3881 121.057 119.5932 119.3063 124.5742 110.6654 124.7559 120.6648 119.8749 119.4602 120.8153 119.9195 119.2647 118.6708 120.8248 120.5043 118.4574 120.9388 120.6037 110.6759 107.9118 102.2059 112.0824 112.5177 110.9253 118.9534 118.9627 122.0837 119.5955 120.4241 119.9803 119.5348 120.1659 120.2993 119.7769 119.5177 120.7015 123.3435 115.6805 120.8216 120.5849 119.9433 119.4714 119.2885 118.9129 121.798 115.8405 122.7256 121.2362 119.1843 119.0782 121.7369 118.9438 120.6531 120.3998 120.4037 119.4614 120.1348 120.5341 119.2877 120.1755 119.6949 120.2223 120.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 16 16 11 11 11 24 24 21 21 10 10 11 11 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 2 2 3 3 7 7 13 13 7 7 12 12 10 10 32 32 10 10 33 33 12 12 34 34 13 13 35 35 4 4 36 36 37 37 16 16 20 20 16 16 19 19 18 18 38 38 18 18 39 39 6 6 19 19 20 20 40 40 6 6 26 26 6 6 25 25 24 24 42 42 24 24 43 43 25 25 44 44 26 26 45 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 11 11 16 16 16 21 21 24 24 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 7 18 36 37 19 23 25 26 2 3 2 3 30 31 30 31 12 13 12 13 12 13 4 5 4 5 4 5 30 31 30 31 14 32 14 32 15 33 15 33 17 34 17 34 17 35 17 35 1 15 1 15 1 14 1 14 19 20 19 20 19 20 21 38 21 38 22 39 22 39 6 23 6 23 23 40 23 40 22 41 22 41 21 41 21 41 27 42 27 42 28 43 28 43 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 -4.1687 176.576 -87.3675 35.6069 152.6037 31.2793 -153.2124 -145.0928 39.9642 139.7427 2.6293 -9.2114 -146.3248 0.2542 -143.9048 146.0241 1.8651 -56.6291 125.7875 -123.69 58.7267 91.7935 -85.7898 116.8976 -62.3561 -179.7057 1.0406 -32.8947 147.8517 -142.3872 6.0406 -2.446 145.9818 -177.5716 2.3313 0.0186 179.9215 177.3063 -2.4235 -0.3196 179.9506 0.339 -179.7704 -179.5642 0.3264 0.2509 -179.8735 179.9824 -0.142 179.4378 -0.4136 -0.4531 179.6954 -179.7304 0.1211 0.3936 -179.7549 -82.0698 97.963 157.4093 -22.5579 31.5762 -148.391 179.1873 -0.7832 -0.8454 179.1842 179.8171 -0.8935 -0.15 179.1394 176.6033 1.3176 -3.4263 -178.712 0.6966 -179.5449 -178.5842 1.1743 -176.4084 3.3384 -0.7775 178.9693 -0.2371 -179.9763 -179.9967 0.2641 -175.4378 4.2669 -0.4131 179.2916 175.2719 -4.0691 0.5956 -178.7454 -0.0906 179.9735 -179.7871 0.277 -0.2778 -179.6783 179.065 -0.3355 0.3997 -179.9694 -179.6648 -0.0339 -0.2126 -179.8441 179.1825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 397.69410639999967 AuxInfo=1/0/N:29,27,28,22,20,25,26,23,12,13,14,15,19,16,9,18,10,17,24,21,11,7,8,1,2,3,5,4,6/E:(2,3)(6,7)(9,10)(11,12)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:46ClFFOO1OCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3s7;s7s8;s7;s4s5s7;s10;s10;s12;s13;s4;s1s14s15;s16;s18;s18;s6s19;s20;s21s22;s6;s24;s24;s25;s26;s27s28;s9;s9;s12;s13;s14;s15;s16;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.034990 0.000000 6.638863 2.107858 0.000000 6.741550 3.213728 4.054717 0.000000 7.443958 3.718540 4.742206 2.269370 0.000000 4.963703 7.976768 7.783698 5.079196 6.159703 0.000000 5.985897 2.501508 2.501201 2.347007 2.441729 6.156071 0.000000 6.899238 1.333874 1.332311 3.162104 3.488673 7.409201 1.534403 0.000000 6.899297 2.481410 2.483986 3.672669 3.048531 7.618107 1.541972 1.499374 0.000000 4.495999 3.750202 2.991557 2.962497 3.404799 5.286988 1.489913 2.627925 2.630816 0.000000 6.696882 2.965892 3.763594 1.375200 1.204420 5.692368 1.508049 2.620896 2.594599 2.487686 0.000000 3.989906 4.181509 3.221767 3.135757 4.349053 4.718738 2.502539 3.258632 3.775310 1.404132 3.267957 0.000000 3.988688 4.899452 4.019147 4.086550 3.932945 5.489452 2.504562 3.677359 3.148432 1.403241 3.363477 2.436458 0.000000 2.697247 5.548151 4.348093 4.339943 5.491878 4.341550 3.785728 4.569504 4.952538 2.425017 4.507117 1.396068 2.812797 0.000000 2.694115 6.110220 4.970649 5.072744 5.167736 5.171314 3.787534 4.878688 4.491693 2.424677 4.577555 2.812222 1.396952 2.446162 0.000000 7.664078 4.353454 5.469395 1.460795 2.720650 4.978302 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6.599416 7.848379 7.892334 6.500997 5.392212 6.474546 6.863561 6.825749 7.197154 3.798358 7.169429 2.427157 2.813887 1.400413 2.399656 0.000000 7.023348 8.232696 8.610394 5.033482 5.720556 2.339262 6.609168 7.912403 7.998556 6.201575 5.640164 5.988372 6.472929 6.070460 6.550524 4.317678 6.348512 2.813752 2.457851 2.428754 1.404331 1.394159 0.000000 4.355496 7.780193 7.333375 5.194454 6.619831 1.396214 6.118019 7.190891 7.601236 5.116820 5.919381 4.222439 5.463782 3.632036 5.025696 5.345927 4.112699 4.331923 2.955497 5.080075 2.417897 4.775306 3.585970 0.000000 5.200487 7.467057 7.120827 5.025558 6.824699 2.463806 6.216846 7.066199 7.734292 5.395207 6.001738 4.302497 6.051858 3.931686 5.799918 5.130438 4.796717 4.334441 3.097033 5.198982 2.956710 5.106982 4.121958 1.398804 0.000000 3.302672 8.385335 7.607516 6.094418 7.353726 2.341386 6.557892 7.618706 7.936317 5.324837 6.625297 4.423141 5.413959 3.428508 4.640327 6.466141 3.576635 5.519710 4.122827 6.293192 3.585228 5.937747 4.680631 1.403389 2.458694 0.000000 5.164575 7.793160 7.176351 5.812646 7.735664 3.705783 6.740352 7.376036 8.189210 5.839687 6.781460 4.552869 6.539166 4.000006 6.173689 6.124987 4.970328 5.544615 4.337881 6.512952 4.332233 6.495764 5.516364 2.396999 1.398162 2.812348 0.000000 3.283796 8.671482 7.660016 6.750166 8.203291 3.625048 7.057165 7.906001 8.383159 5.781034 7.335850 4.671789 5.966720 3.520648 5.120322 7.268689 3.829932 6.502448 5.112422 7.404356 4.776840 7.157362 5.937927 2.399529 2.815414 1.394790 2.427227 0.000000 4.313649 8.388605 7.445497 6.624000 8.375218 4.156211 7.139404 7.786959 8.500114 6.020421 7.404894 4.729905 6.500915 3.805123 5.868637 7.120003 4.535378 6.514045 5.201401 7.500332 5.078252 7.397650 6.288355 2.766329 2.429320 2.427386 1.398398 1.401455 0.000000 6.621271 3.382313 2.773297 4.589041 3.907872 8.022057 2.282995 2.257538 1.092537 2.846863 3.502601 4.031941 2.961004 5.000443 4.182128 5.891670 5.035268 6.617865 6.575162 7.688798 7.630050 8.601106 8.594490 7.957507 8.200485 8.108252 8.575042 8.493706 8.715315 0.000000 7.820481 2.774612 3.390128 3.979985 2.809333 8.174383 2.281753 2.262839 1.094719 3.524664 2.772925 4.717917 3.924276 5.919571 5.306783 5.035899 6.137363 5.988284 6.324263 6.907789 7.489287 7.988035 8.266791 8.303645 8.452412 8.729090 9.015913 9.277319 9.410015 1.789368 0.000000 4.858249 3.741210 3.016507 2.797760 4.473942 4.970932 2.708582 3.120393 4.021191 2.166460 3.294572 1.092216 3.423874 2.161330 3.904338 4.017105 3.398037 4.368873 3.720901 5.761907 4.788012 6.492186 6.101286 4.378489 4.107769 4.802216 4.273209 4.942413 4.690799 4.474026 4.914446 0.000000 4.852062 5.061011 4.401875 4.476264 3.732866 6.216041 2.716512 3.863550 2.916263 2.167320 3.465020 3.424437 1.090665 3.903378 2.158183 5.569112 3.395543 5.686832 5.346302 6.610722 6.030534 7.166026 6.922611 6.361816 6.999139 6.349083 7.571209 6.987311 7.566642 2.599964 3.467982 4.323328 0.000000 2.849497 6.150283 4.937353 4.896272 6.337322 4.315054 4.668079 5.302939 5.879049 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2.183985 2.710685 3.416452 4.098343 4.592676 4.873424 5.265325 6.161703 5.155736 6.857230 5.972430 6.774895 6.667359 5.909972 4.596285 5.793326 5.973479 6.929832 1.814966 0.000000 6.379741 7.040388 7.415854 3.279909 5.119680 2.752910 5.340019 6.664940 6.767913 4.998001 4.481627 5.067131 5.156304 5.292890 5.374347 2.738346 5.425679 2.183151 1.095181 3.447976 2.180644 3.922781 3.449102 2.751345 3.733699 2.803230 4.533162 3.805541 4.566135 7.364311 7.004837 5.357060 5.508954 5.736920 5.868142 3.766891 2.514359 0.000000 9.010598 5.886861 7.195616 3.527674 2.791372 5.326544 4.817227 5.876101 5.428977 5.557434 3.432269 6.484101 5.717621 7.411639 6.743433 2.745015 7.501993 2.176713 3.443075 1.094841 3.916214 2.185622 3.447336 6.248182 7.454301 6.320955 8.552798 7.590701 8.616971 6.233306 4.940295 6.708747 5.329452 8.241215 7.155565 2.461908 3.733304 4.348256 0.000000 9.536386 8.162070 9.146022 5.470958 5.025304 4.562129 6.632184 7.894190 7.166946 7.009399 5.493507 7.997537 6.682964 8.620477 7.403517 4.717984 8.330062 3.442106 3.922797 2.177765 3.428711 1.095138 2.170103 5.814278 6.955259 6.188613 8.225223 7.592174 8.507621 7.721744 6.714136 8.471975 6.123089 9.493697 7.462599 4.784583 5.542682 5.017874 2.519210 0.000000 8.656568 9.475932 10.036435 6.139280 6.565000 2.575764 7.531206 8.989286 8.373878 7.409929 6.584683 8.142532 6.867597 8.368705 7.119028 5.440458 7.872828 3.929180 3.438186 3.454367 2.165973 2.193928 1.094057 3.918854 4.888753 4.605065 6.200531 5.981350 6.668032 8.789490 8.213861 8.751944 6.527442 9.121114 7.001255 5.951840 5.942336 4.337755 4.366488 2.526043 0.000000 7.958112 11.233205 11.348180 7.478669 9.145755 2.584929 9.307480 10.721671 10.662417 8.642764 8.591556 8.587667 8.344627 8.240076 7.978586 6.858354 7.923417 5.885410 4.513930 6.583295 3.865910 6.140840 4.854840 2.165643 1.094078 3.443047 2.194873 3.924319 3.454942 11.065933 10.916397 9.048397 8.637190 8.457490 8.002235 7.762010 6.555198 4.230428 7.660442 6.976957 4.827941 0.000000 4.470624 7.827913 7.520027 4.456188 6.047660 2.754682 5.509256 6.983283 6.746201 4.605690 5.251422 4.796431 4.058520 4.493591 3.683584 4.674586 3.921962 3.892209 2.864183 4.681688 2.823414 4.658649 3.844481 2.186021 3.454139 1.094792 3.928455 2.182035 3.448586 6.952320 7.173574 5.560352 4.396117 5.090536 3.770897 5.709967 4.809352 2.707087 5.612230 5.589819 4.335603 4.343313 0.000000 7.222914 12.003209 11.710375 8.456792 10.446210 4.570945 10.051949 11.374579 11.483394 9.096125 9.643288 8.701604 8.821035 7.999594 8.124897 8.171282 7.693039 7.496502 6.098005 8.445141 5.782425 8.205703 6.962119 3.427193 2.171882 3.929295 1.095543 3.441452 2.181319 11.764890 11.952787 9.148087 9.351522 7.932341 8.154025 9.192075 7.697350 5.455934 9.501431 9.125326 7.026860 2.526821 5.023965 0.000000 2.973743 8.876500 8.038670 5.929861 7.852599 4.652773 6.668641 7.928887 7.959192 5.388633 6.813808 4.980855 4.945140 4.023912 3.975083 6.424771 3.421878 6.034472 4.978573 7.039249 5.123250 7.140847 6.277971 3.427394 3.926049 2.170685 3.441679 1.095545 2.181871 7.998263 8.646734 5.705107 5.651739 4.153352 4.070085 7.515759 6.255606 4.360399 7.917900 8.090930 6.678888 5.019749 2.503102 4.350180 0.000000 4.988564 10.963818 10.241247 7.812642 9.900446 5.329769 8.935412 10.157857 10.322903 7.733530 8.898842 7.151203 7.425968 6.168458 6.482908 7.987947 5.795032 7.552187 6.274131 8.624498 6.252334 8.600051 7.510220 3.911728 3.445472 3.446455 2.181878 2.180485 1.095085 10.442116 10.978649 7.674408 8.127140 5.973889 6.535688 9.083795 7.566106 5.504038 9.603108 9.573693 7.749863 4.363816 4.351674 2.516019 2.514507 0.000000 0.1839599 0.1119795 0.0769801 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= 321 321 321 321 321 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 116099 LenC2= 18638 LenP2D= 56741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.54D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 313 313 313 313 313 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1769.82364660758 -1769.85278874264 -0.029142135055 -1770.12592186426 -0.273133121626 -1769.14269535765 0.983226506614 -1770.18946273803 -1.046767380381 -1770.28424154835 -0.094778810324 -1770.28821138432 -0.003969835963 -1770.28856613307 -0.000354748756 -1770.28864452613 -0.000078393059 -1770.28865354452 -0.000009018388 -1770.28875875981 -0.000105215287 -1770.28876810809 -0.000009348281 -1770.28876442012 0.000003687972 -1770.28876865312 -0.000004233009 -1770.28876879666 -0.000000143539 -1770.28876879816 -0.000000001495 -1770.28876879836 -0.000000000196 -1770.28876879833 0.000000000025 -1770.28876880 18 1.764444337353e+03 -1.004461527212e+04 3.566027008392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63743632e-01 1.42439925e-01 -3.95315557e-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 40 41 42 43 44 45 46 17 9 9 8 8 8 6 6 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 -0.003829311 -0.042066339 -0.016133232 0.029493145 0.054994195 0.030805249 -0.032096599 -0.055006322 0.024728121 -0.003196336 -0.012094172 0.014535205 -0.001493777 0.049681887 -0.048928496 0.000546947 -0.002306375 -0.004407295 -0.002164169 0.004887764 0.000758597 0.005981764 0.000782417 -0.057570483 -0.012978901 0.008217642 -0.008585689 -0.003349408 0.003119820 0.004563346 -0.007425210 -0.034009461 0.040747247 0.002451232 0.001315594 0.005896156 -0.002423942 0.004308253 -0.002789286 0.004887672 -0.004090925 0.007142389 -0.003293369 0.000588111 -0.007161603 0.005613043 0.005367451 0.010012758 -0.001433554 0.021380380 0.007061046 -0.000474865 0.009466893 0.002570730 -0.003578471 -0.002931892 0.002508879 0.001658922 0.005696235 -0.000576001 0.007609247 -0.002423783 -0.009097598 0.009167492 0.006250641 -0.006267495 0.000167235 0.000681159 -0.000196043 -0.003914543 -0.004900606 -0.011796638 0.003459757 0.003547787 0.002115540 0.002765351 -0.001227075 0.000344976 0.002727279 0.002525452 0.010646676 -0.004138631 -0.011544766 -0.002210261 -0.003513228 -0.009327151 0.006719607 -0.000140505 -0.006715909 0.003502103 0.006246173 0.002360987 0.004293390 -0.000157482 0.000413917 0.001520491 -0.001811065 0.002273567 -0.001271129 -0.000631158 -0.000570373 0.000013211 -0.000782389 -0.001552157 -0.002140969 0.002880178 -0.002626801 0.000093542 0.002501746 0.003047504 -0.003792980 -0.000523714 -0.000600178 0.000014193 -0.000195194 0.005438733 0.000635390 0.002215798 0.001527772 -0.001950649 0.000834909 -0.003132512 -0.001800113 0.002718347 0.003261639 0.000997386 0.000568736 0.001059273 -0.002529430 0.001237796 0.000453649 0.003684319 -0.000976984 -0.001969751 -0.000277540 -0.001209964 -0.003552175 0.003572381 0.057570483 0.013658108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1770.32154453361 -1770.32156356792 -0.000019034317 -1770.32156286823 0.000000699694 -1770.32156369557 -0.000000827343 -1770.32156372334 -0.000000027768 -1770.32156373046 -0.000000007120 -1770.32156373124 -0.000000000784 -1770.32156373135 -0.000000000108 -1770.32156373138 -0.000000000025 -1770.32156373 9 1.762751534239e+03 -9.740187244103e+03 3.414767140179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22402 0.97464 1.01036 1.08743 0.93195 1.80216 1.78193 1.80336 0.22783 0.22888 0.22722 0.91019 0.65877 0.93161 0.98038 0.56318 0.96812 1.13101 0.86127 1.02917 0.91452 1.39711 1.21154 1.30302 0.49045 0.39135 0.43340 1.13101 0.86128 1.02849 0.91790 1.20757 1.34384 1.35963 0.38794 0.46406 0.46518 1.13244 0.85919 0.95507 0.90098 1.00777 1.20296 1.19328 0.21128 0.38395 0.39379 1.13253 0.85914 0.97595 0.85798 1.26178 1.04746 1.06697 0.40961 0.25337 0.36892 1.13227 0.85941 0.93898 0.90985 1.21361 0.97863 1.25749 0.40553 0.19027 0.42566 1.17421 0.81391 0.72561 0.59180 0.83998 0.88819 0.91159 0.03855 -0.01813 0.13907 1.17453 0.81399 0.77587 0.34515 0.79871 0.76624 0.85685 0.06194 0.04266 0.06385 1.17422 0.81425 0.73650 0.65574 0.90380 0.92989 0.85596 0.21378 0.22056 0.09203 1.17434 0.81392 0.75058 0.44030 0.80068 0.87336 0.92525 0.19699 -0.18720 -0.27847 1.17460 0.81385 0.80471 0.23086 0.87292 0.81952 0.75402 0.03666 0.08988 0.13600 1.17440 0.81397 0.75495 0.56577 0.75264 0.91800 0.93730 0.21981 0.05318 0.17372 1.17439 0.81399 0.75173 0.56584 0.76153 0.91832 0.93167 0.23957 0.08669 0.16170 1.17438 0.81407 0.75342 0.52517 0.77353 0.92335 0.92201 0.23094 0.02977 0.06672 1.17438 0.81408 0.75274 0.52602 0.77473 0.91718 0.92692 0.22786 0.01000 0.09374 1.17441 0.81404 0.74417 0.72408 0.67109 0.97498 0.94429 0.04974 0.21401 0.17498 1.17452 0.81398 0.75208 0.64501 0.82794 0.74498 0.95489 0.24595 -0.04535 -0.00678 1.17438 0.81399 0.75660 0.37314 0.81526 0.89950 0.87617 0.11715 -0.20521 -0.12482 1.17432 0.81400 0.74761 0.55902 0.82878 0.91151 0.89564 0.21173 0.14666 0.22476 1.17438 0.81404 0.75166 0.57227 0.81158 0.92746 0.87496 0.18169 0.21524 0.08219 1.17446 0.81400 0.77469 0.31398 0.83409 0.76476 0.93132 0.13814 -0.01920 -0.06961 1.17442 0.81414 0.75653 0.51852 0.80186 0.90479 0.89824 0.16228 0.03364 0.13330 1.17436 0.81408 0.75061 0.57082 0.82779 0.90627 0.88908 0.22324 0.06350 0.17237 1.17447 0.81402 0.77520 0.32102 0.92568 0.79310 0.80771 -0.06941 0.01096 0.10449 1.17436 0.81411 0.75112 0.54928 0.94020 0.87977 0.80478 0.19448 0.08152 0.19745 1.17434 0.81410 0.75079 0.52547 0.90527 0.90267 0.82167 0.08535 0.13519 0.24211 1.17443 0.81417 0.75746 0.51656 0.92390 0.88430 0.79238 0.00872 0.10885 0.21338 1.17443 0.81411 0.75684 0.53186 0.94857 0.86811 0.78337 0.13601 0.01531 0.17720 1.17440 0.81418 0.75363 0.53480 0.90872 0.89501 0.80367 -0.00332 0.16034 0.21661 0.50497 0.22120 0.49924 0.20196 0.51337 0.23466 0.51390 0.23637 0.51103 0.22965 0.51102 0.22784 0.50882 0.24588 0.51393 0.25549 0.51155 0.21279 0.51258 0.22470 0.51514 0.25242 0.51108 0.22745 0.51160 0.23132 0.51212 0.22239 0.51558 0.25446 0.51326 0.24326 0.51531 0.25320 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 40 41 42 43 44 45 46 Cl F F O O O C C 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 -0.055885 -0.162851 -0.166903 -0.240708 -0.233699 -0.311683 -0.104786 0.300206 -0.596742 0.490251 0.266979 -0.363752 -0.405425 -0.213357 -0.217660 -0.485777 -0.107224 0.503825 -0.514037 -0.405472 0.343355 -0.197722 -0.392114 0.342749 -0.387064 -0.356947 -0.194137 -0.205817 -0.258048 0.273826 0.298801 0.251973 0.249731 0.259321 0.261147 0.245303 0.230581 0.275657 0.262717 0.232436 0.261467 0.257075 0.265489 0.229952 0.243485 0.231484 0.00000 3.60368594e-01 -2.25354068e-01 -3.53835094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9160 -0.5728 -0.8994 1.4057 -178.1836 -180.4278 -163.4777 2.5334 9.2738 -12.0187 -4.1539 -6.3981 10.5520 2.5334 9.2738 -12.0187 135.8586 -37.2320 -36.0562 88.6826 -1.8288 -39.1697 30.2746 17.5416 -3.8577 11.2126 -8576.2181 -7879.9363 -1167.2082 884.4818 672.7450 971.5185 -234.0519 453.2220 15.9351 -2668.3897 -1517.0046 -1486.6014 -216.2259 338.7070 431.1768 0 -1770.3215637 3.946E-9 1.732E-5 -3.0883374,-4.75685,7.8451874,1.8835507,6.8948339,-8.9356097 C01 [X(C23H17Cl1F2O3)] 0.3603686 -0.2253541 -0.3538351 @ 0.000002005 -0.000029618 -0.000005637 0.000012899 0.000026105 0.000017840 0.000010557 -0.000004208 -0.000003710 -0.000009904 0.000003063 -0.000006589 0.000004413 0.000028333 -0.000010937 -0.000025964 -0.000035401 0.000034877 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AuxInfo=1/0/N:29,27,28,22,20,25,26,23,12,13,14,15,19,16,9,18,10,17,24,21,11,7,8,1,2,3,5,4,6/E:(2,3)(6,7)(9,10)(11,12)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:46ClFFOO1OCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3s7;s7s8;s7;s4s5s7;s10;s10;s12;s13;s4;s1s14s15;s16;s18;s18;s6s19;s20;s21s22;s6;s24;s24;s25;s26;s27s28;s9;s9;s12;s13;s14;s15;s16;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000180994 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C23H17ClF2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.69410639999967 0 1 AuxInfo=1/0/N:29,27,28,22,20,25,26,23,12,13,14,15,19,16,9,18,10,17,24,21,11,7,8,1,2,3,5,4,6/E:(2,3)(6,7)(9,10)(11,12)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:46ClFFOO1OCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3s7;s7s8;s7;s4s5s7;s10;s10;s12;s13;s4;s1s14s15;s16;s18;s18;s6s19;s20;s21s22;s6;s24;s24;s25;s26;s27s28;s9;s9;s12;s13;s14;s15;s16;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17247.inp" -scrdir="/scratch/" chk=000180994-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180994 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 35 19 19 16 16 16 12 12 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 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 3 1 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 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 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| 0.000163 0.000046 0.069292 0.022169 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.102103e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2792.3469564372 332 776 332 107 107 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 46 46 46 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 0 0 0 0 0 0 0 397.69410639999967 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8.373878 7.409929 6.584682 8.142532 6.867597 8.368705 7.119028 5.440457 7.872829 3.929180 3.438185 3.454366 2.165973 2.193927 1.094057 3.918854 4.888753 4.605066 6.200531 5.981350 6.668032 8.789489 8.213861 8.751944 6.527442 9.121114 7.001255 5.951840 5.942335 4.337754 4.366489 2.526042 0.000000 7.958113 11.233205 11.348181 7.478669 9.145755 2.584928 9.307480 10.721671 10.662417 8.642764 8.591555 8.587667 8.344626 8.240075 7.978586 6.858353 7.923417 5.885410 4.513929 6.583295 3.865910 6.140840 4.854840 2.165643 1.094078 3.443048 2.194872 3.924320 3.454943 11.065933 10.916397 9.048398 8.637189 8.457490 8.002235 7.762010 6.555197 4.230428 7.660441 6.976956 4.827941 0.000000 4.470624 7.827913 7.520028 4.456188 6.047660 2.754682 5.509256 6.983283 6.746200 4.605690 5.251422 4.796431 4.058519 4.493591 3.683583 4.674585 3.921961 3.892209 2.864183 4.681688 2.823415 4.658649 3.844481 2.186022 3.454139 1.094792 3.928455 2.182035 3.448586 6.952320 7.173574 5.560352 4.396116 5.090535 3.770897 5.709967 4.809351 2.707087 5.612231 5.589819 4.335603 4.343313 0.000000 7.222914 12.003210 11.710375 8.456792 10.446211 4.570946 10.051949 11.374580 11.483394 9.096125 9.643288 8.701604 8.821035 7.999594 8.124897 8.171282 7.693039 7.496503 6.098005 8.445141 5.782425 8.205704 6.962120 3.427194 2.171882 3.929296 1.095543 3.441453 2.181319 11.764890 11.952788 9.148088 9.351521 7.932341 8.154025 9.192076 7.697350 5.455934 9.501432 9.125326 7.026861 2.526822 5.023965 0.000000 2.973743 8.876500 8.038671 5.929862 7.852599 4.652773 6.668641 7.928887 7.959192 5.388634 6.813807 4.980855 4.945140 4.023912 3.975083 6.424770 3.421878 6.034472 4.978573 7.039249 5.123251 7.140847 6.277972 3.427393 3.926049 2.170685 3.441679 1.095544 2.181870 7.998263 8.646734 5.705108 5.651739 4.153351 4.070085 7.515759 6.255606 4.360399 7.917900 8.090930 6.678888 5.019749 2.503102 4.350180 0.000000 4.988564 10.963818 10.241248 7.812642 9.900446 5.329768 8.935411 10.157858 10.322903 7.733530 8.898842 7.151203 7.425968 6.168458 6.482907 7.987946 5.795032 7.552187 6.274131 8.624498 6.252335 8.600051 7.510221 3.911728 3.445472 3.446455 2.181878 2.180485 1.095085 10.442116 10.978649 7.674409 8.127140 5.973889 6.535688 9.083795 7.566106 5.504038 9.603108 9.573693 7.749863 4.363816 4.351674 2.516019 2.514507 0.000000 C23H17ClF2O3 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 0 0 0 0 0 0 0 397.69410639999967 AuxInfo=1/0/N:29,27,28,22,20,25,26,23,12,13,14,15,19,16,9,18,10,17,24,21,11,7,8,1,2,3,5,4,6/E:(2,3)(6,7)(9,10)(11,12)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:46ClFFOO1OCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3s7;s7s8;s7;s4s5s7;s10;s10;s12;s13;s4;s1s14s15;s16;s18;s18;s6s19;s20;s21s22;s6;s24;s24;s25;s26;s27s28;s9;s9;s12;s13;s14;s15;s16;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1839599 0.1119795 0.0769801 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= 22578 NPrTT= 116099 LenC2= 18638 LenP2D= 56741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.54D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 313 313 313 313 313 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1769.87460467162 -1769.83940724822 0.035197423398 -1770.11861922025 -0.279211972023 -1769.24729510599 0.871324114256 -1770.24069450277 -0.993399396776 -1770.31327200902 -0.072577506257 -1770.32084896308 -0.007576954054 -1770.32145891008 -0.000609947006 -1770.32156097788 -0.000102067800 -1770.32157007898 -0.000009101095 -1770.32157395658 -0.000003877601 -1770.32158336031 -0.000009403731 -1770.32157854093 0.000004819383 -1770.32158409045 -0.000005549520 -1770.32158430344 -0.000000212991 -1770.32158430707 -0.000000003633 -1770.32158430727 -0.000000000200 -1770.32158430727 0.000000000005 -1770.32158430729 -0.000000000029 -1770.32158431 19 1.762751470188e+03 -9.740187260044e+03 3.414767249111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 402653184 MDV= 402426539 LenX= 402426539 LenY= 402315874 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652388 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 5.01D+02 7.25D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.63D+02 3.71D+00. 138 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 7.34D-01 7.75D-02. 138 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 4.55D-04 1.72D-03. 117 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 1.25D-07 2.31D-05. 17 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.54D-11 2.36D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 5.06D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 689 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.679 53.226 284.177 -6.277 -33.228 193.733 511.816 115.704 533.785 -4.402 -97.863 401.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11980.900S 2017-09-20T03:14:50.000+02:00 -100.71528 -24.29849 -24.29648 -18.82360 -18.80756 -18.77961 -10.08966 -10.05189 -9.98151 -9.97877 -9.97276 -9.97244 -9.97150 -9.94563 -9.94363 -9.93507 -9.93365 -9.93337 -9.93232 -9.93081 -9.92018 -9.91991 -9.91773 -9.91445 -9.91419 -9.91326 -9.91263 -9.91160 -9.90882 -9.19424 -7.01989 -7.00648 -7.00587 -1.15363 -1.10351 -1.02593 -0.98819 -0.94912 -0.84707 -0.82108 -0.79657 -0.77965 -0.77445 -0.72599 -0.70451 -0.69894 -0.69561 -0.68367 -0.67238 -0.65761 -0.61417 -0.58703 -0.58398 -0.57244 -0.56696 -0.55923 -0.54992 -0.53351 -0.52361 -0.51310 -0.49964 -0.49590 -0.47846 -0.46274 -0.44912 -0.44633 -0.44170 -0.43837 -0.43680 -0.42488 -0.42068 -0.41991 -0.41352 -0.40224 -0.40167 -0.39872 -0.39750 -0.38753 -0.38357 -0.38100 -0.37512 -0.36465 -0.35921 -0.35816 -0.35633 -0.34680 -0.34455 -0.33919 -0.33764 -0.33214 -0.32575 -0.32208 -0.31494 -0.31123 -0.30243 -0.29620 -0.29277 -0.28028 -0.27759 -0.27347 -0.25518 -0.25171 -0.24112 -0.23443 -0.23200 -0.22886 -0.19924 -0.07565 -0.06553 -0.06273 -0.05904 -0.05133 -0.04285 -0.03176 -0.02696 0.01412 0.03474 0.04365 0.05709 0.05854 0.07360 0.08348 0.08730 0.08833 0.08948 0.09342 0.09956 0.10737 0.11831 0.12644 0.12891 0.12958 0.13116 0.13525 0.13780 0.13879 0.14374 0.14771 0.15268 0.15361 0.16571 0.16933 0.17332 0.18197 0.19208 0.19958 0.20083 0.20667 0.21183 0.21511 0.22064 0.22611 0.23044 0.23758 0.25208 0.25512 0.25682 0.26431 0.26717 0.27144 0.27960 0.28443 0.28596 0.28766 0.29290 0.30066 0.30569 0.30753 0.31172 0.31398 0.31737 0.32339 0.32684 0.33439 0.33894 0.34517 0.34675 0.35308 0.35478 0.35757 0.36037 0.36363 0.36783 0.36885 0.36992 0.37303 0.37589 0.38239 0.38784 0.38953 0.39285 0.39563 0.40238 0.40385 0.41067 0.41221 0.41459 0.41865 0.42529 0.42681 0.43530 0.44082 0.44454 0.45049 0.45309 0.45922 0.46524 0.46886 0.48482 0.49759 0.50019 0.50394 0.51469 0.52022 0.52969 0.53820 0.55119 0.56103 0.58481 0.58752 0.59701 0.60532 0.60746 0.61348 0.61933 0.62417 0.63101 0.63658 0.64147 0.65250 0.67051 0.68077 0.68267 0.69082 0.70783 0.71164 0.71937 0.72920 0.75851 0.76696 0.77977 0.78424 0.79752 0.81039 0.83699 0.84612 0.86582 0.87723 0.88911 0.89060 0.90312 0.91190 0.91625 0.92264 0.93070 0.93755 0.94624 0.95122 0.95772 0.96943 0.97629 0.99250 0.99895 1.00891 1.01385 1.02381 1.03537 1.03823 1.05209 1.05287 1.06637 1.07782 1.08231 1.11633 1.12115 1.13481 1.14789 1.15368 1.17605 1.18130 1.19605 1.21355 1.21870 1.22529 1.25320 1.26001 1.28513 1.30329 1.33632 1.36783 1.39115 1.45857 1.47493 1.50086 1.70128 1.77568 1.80530 1.90531 1.96509 5.89448 5.89695 5.90120 8.79699 22.24637 22.27996 22.30889 22.39451 22.45938 22.51063 22.51540 22.53618 22.54010 22.55356 22.55961 22.56274 22.59628 22.61525 22.63134 22.64138 22.65238 22.66262 22.68384 22.69086 22.76031 22.76832 22.76953 41.50668 41.54773 41.57273 52.95046 52.99153 217.69839 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 40 41 42 43 44 45 46 Cl F F O O O C C 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 -0.055887 -0.162855 -0.166899 -0.240723 -0.233694 -0.311655 -0.105140 0.300279 -0.596688 0.490360 0.267099 -0.363776 -0.405256 -0.213353 -0.217645 -0.485847 -0.107275 0.503673 -0.513840 -0.405411 0.343311 -0.197697 -0.392029 0.342698 -0.387017 -0.356939 -0.194116 -0.205780 -0.258079 0.273801 0.298838 0.251961 0.249693 0.259326 0.261156 0.245319 0.230601 0.275542 0.262664 0.232421 0.261440 0.257069 0.265431 0.229936 0.243476 0.231509 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 22 23 24 25 26 27 28 29 Cl F F O O O C C C C C C C C C C C C C C C C C C C C C C C -0.055887 -0.162855 -0.166899 -0.240723 -0.233694 -0.311655 -0.105140 0.300279 -0.024049 0.490360 0.267099 -0.111815 -0.155563 0.045973 0.043511 -0.009927 -0.107275 0.503673 -0.238298 -0.142747 0.343311 0.034724 -0.130589 0.342698 -0.129948 -0.091508 0.035820 0.037695 -0.026569 0.00000 4.50511545e-01 -1.15049479e-01 2.99201991e-01 2.96679212e+02 5.32263882e+01 2.84177294e+02 -6.27680061e+00 -3.32282825e+01 1.93733187e+02 -4.7743 -0.7744 -0.0018 -0.0013 -0.0012 2.0756 13.0307 21.3334 29.0742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6148 21.1871 29.0470 35.6236 37.7701 42.6075 48.1620 55.2608 72.4814 91.0113 114.2327 119.7903 145.9815 171.7246 184.1987 216.4338 218.2214 238.9061 248.9936 286.3049 294.3231 306.3344 327.8044 359.5655 361.1976 391.3955 403.6163 408.3558 412.4398 426.1263 444.6376 452.7880 469.9543 482.0409 519.6642 530.9903 563.2713 572.3236 595.7785 613.9445 621.5323 639.4906 648.1605 681.6520 690.1134 693.7869 716.0538 721.6784 737.4116 765.6696 796.1003 800.4943 815.7339 818.7011 830.0671 832.9664 840.1127 873.3935 887.6015 896.7199 912.1618 913.9452 934.1851 939.4469 952.2044 968.1192 972.3469 981.5422 986.5812 987.2861 993.0365 997.3009 1000.1129 1020.4156 1033.4451 1051.7154 1070.8492 1078.1227 1088.0256 1092.2114 1110.5743 1139.3753 1159.3749 1167.4536 1173.6849 1177.4714 1182.7361 1185.1718 1199.1149 1228.4230 1252.8784 1282.4019 1294.3938 1300.7351 1311.9917 1343.3128 1357.7327 1364.7213 1380.8102 1390.5467 1391.0433 1430.7077 1436.7728 1443.2635 1460.6719 1471.5838 1479.1841 1481.0748 1584.7165 1593.5905 1595.0965 1601.5427 1607.4934 1612.3460 1620.7326 3045.6395 3109.8328 3121.5941 3132.2249 3137.3741 3140.2724 3141.1284 3148.6913 3155.1820 3156.4180 3159.1734 3164.2828 3170.4798 3174.0629 3174.3408 3177.5578 3225.1982 7.8097 5.8881 6.8364 5.8755 4.1587 6.1699 6.9062 7.1806 6.0438 9.3742 10.4302 6.9720 8.6002 7.0758 6.3152 9.9704 4.5504 6.1145 9.0483 5.9651 4.9053 6.2127 4.1195 5.7218 6.6691 2.9779 3.1177 3.0087 2.9460 4.2469 5.1711 6.4539 4.3349 3.4111 4.5229 3.5169 7.6202 6.7686 5.6844 6.5955 7.2211 5.5719 6.8171 5.8203 3.1222 2.3312 4.0232 2.9333 5.2061 1.5951 3.9680 2.9628 5.4035 2.1207 1.2806 1.5793 1.3051 2.5363 1.8847 1.6241 1.4465 1.4534 2.7839 6.7799 1.3745 1.3774 1.3583 1.4069 5.4691 5.2968 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