Gaussian 09 GINC-KIMIK2024 CBGUSER 000172173 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.1806999999999 0 1 AuxInfo=1/0/N:12,10,8,6,4,3,5,7,16,9,14,17,19,18,13,11,15,2,1/CRV:9.3,11.3,12.3,15.3,16.3,17.3/rA:47OOCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1s13;s14;s15s16;s1;s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s18;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21346.inp" -scrdir="/scratch/" chk=000172173.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000172173 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 16 16 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 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 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 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 15 18 19 47 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 14 36 37 38 15 39 16 40 17 17 41 42 19 43 44 45 46 1.3609 1.4269 1.4225 0.9724 1.5303 1.532 1.0971 1.0972 1.5313 1.0966 1.0967 1.5327 1.097 1.0969 1.5304 1.0966 1.0966 1.5336 1.0974 1.0975 1.5301 1.0972 1.0972 1.5081 1.0979 1.0979 1.5211 1.0965 1.0965 1.3948 1.3949 1.0945 1.0945 1.0946 1.3949 1.0865 1.3947 1.0868 1.3948 1.3949 1.0861 1.0866 1.5166 1.0961 1.097 1.0939 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 15 19 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 13 10 10 10 36 36 37 11 11 15 11 11 16 1 1 13 14 14 17 15 15 16 1 1 1 19 19 43 2 2 2 18 18 45 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 47 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 14 14 36 37 38 37 38 38 15 39 39 16 40 40 13 17 17 17 41 41 16 42 42 19 43 44 43 44 44 18 45 46 45 46 46 117.0823 107.0271 113.3501 109.3993 109.1004 109.0768 108.9353 106.7676 111.227 109.5436 109.4151 109.7511 109.6189 107.1965 113.2911 109.148 109.0956 108.9718 109.3112 106.8193 111.1993 109.7569 109.616 109.4088 109.5706 107.2022 112.8922 109.2372 109.1427 109.4738 109.443 106.4461 113.3384 109.4031 109.1013 108.9643 109.0747 106.7476 113.777 109.5887 109.5454 109.1351 109.0992 105.3524 113.5294 109.3208 109.3273 108.6539 108.9594 106.8319 120.0104 119.9868 120.0028 110.8864 110.347 110.8531 108.1693 108.3029 108.1857 119.9929 118.3396 121.6483 120.0073 120.6714 119.3212 120.0051 119.9951 119.9998 119.9884 120.0134 119.9982 120.0088 120.3271 119.6641 109.0488 108.3376 111.9165 109.8529 107.6005 110.0699 109.0412 108.8229 107.8144 110.828 110.6848 109.5767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 18 18 15 15 15 47 47 47 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 32 32 33 33 8 8 8 34 34 34 35 35 35 9 9 14 14 9 9 13 13 11 11 39 39 11 11 40 40 1 1 13 13 14 14 41 41 1 1 1 43 43 43 44 44 44 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 18 18 18 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 13 17 19 43 44 18 45 46 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 14 13 14 13 14 36 37 38 36 37 38 36 37 38 15 39 15 39 16 40 16 40 1 17 1 17 17 41 17 41 16 42 16 42 15 42 15 42 2 45 46 2 45 46 2 45 46 -30.0329 149.9984 -150.9639 89.5019 -32.0344 179.9702 -59.0295 59.7451 -179.0508 59.4442 -57.7979 58.9817 -62.5234 -179.7655 -57.4812 -178.9862 63.7717 176.9472 55.3363 -61.045 -60.9055 177.4836 61.1024 55.2851 -66.3258 177.293 178.43 57.23 -60.2612 -60.1861 178.6138 61.1227 57.2964 -63.9036 178.6052 179.5584 -58.3935 57.6171 -58.732 63.3161 179.3268 57.671 179.7191 -64.2703 178.7456 56.9279 -59.5136 -59.8508 178.3315 61.89 57.4103 -64.4074 179.1511 -179.4722 -56.9934 58.128 58.6128 -178.9085 -63.7871 -57.7002 64.7786 179.9 177.0441 55.555 -61.0692 -60.8933 177.6176 60.9934 55.2885 -66.2006 177.1751 90.0008 -90.0052 -32.7272 147.2668 -147.354 32.6401 -60.2485 179.9182 60.0859 61.6125 -58.2208 -178.0531 177.6604 57.8271 -62.0052 179.9789 1.5445 -0.0152 -178.4496 -179.9864 0.1332 0.0076 -179.8728 -179.9558 0.0129 -1.5745 178.3942 0.0022 -179.9664 179.8842 -0.0844 179.9656 -0.0433 -0.0032 179.988 -0.0044 -179.9956 179.9642 -0.027 -60.8752 179.3575 57.5658 57.715 -62.0524 176.156 177.5371 57.7697 -64.0219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 282 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 47 47 47 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= 14535 NPrTT= 72114 LenC2= 10850 LenP2D= 33357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.54D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00278 0.00324 0.00337 0.00346 0.00359 0.00359 0.00366 0.00385 0.00422 0.00489 0.00691 0.01635 0.01926 0.02155 0.02156 0.02158 0.02164 0.02184 0.02212 0.02249 0.02281 0.03448 0.03452 0.03454 0.03461 0.03476 0.03516 0.03552 0.04114 0.04667 0.04786 0.04797 0.04804 0.04810 0.04812 0.04864 0.04923 0.05329 0.05533 0.05537 0.05611 0.05928 0.06261 0.08408 0.08428 0.08432 0.08458 0.08458 0.08468 0.08481 0.09325 0.11017 0.11936 0.12132 0.12263 0.12279 0.12287 0.12297 0.12304 0.12305 0.12555 0.12915 0.13583 0.15466 0.15847 0.16000 0.16007 0.16011 0.16018 0.16125 0.17683 0.20349 0.21191 0.21872 0.21906 0.21908 0.21910 0.21942 0.22042 0.22193 0.22501 0.22650 0.23467 0.24040 0.24374 0.25702 0.29129 0.29245 0.29315 0.29389 0.29395 0.29547 0.29599 0.30357 0.30595 0.31644 0.33105 0.33749 0.33918 0.33929 0.33970 0.33986 0.33997 0.34004 0.34012 0.34014 0.34024 0.34033 0.34052 0.34057 0.34068 0.34070 0.34099 0.34234 0.34245 0.34291 0.34297 0.34376 0.34659 0.35034 0.35195 0.35254 0.35492 0.36190 0.39595 0.42340 0.42581 0.43895 0.45679 0.46297 0.46495 0.47696 0.51397 0.52716 RFO step: Lambda=-1.25365307D-07. 1 2 3 0.00213074 0.00000219 0.00000000 0.00000098 0.00000013 0.00000013 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 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 A81 A82 A83 A84 A85 A86 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 D112 D113 D114 D115 D116 D117 D118 D119 2.66239 2.78717 2.76686 1.87480 2.92044 2.92033 2.09805 2.09777 2.92045 2.09823 2.09809 2.91864 2.09825 2.09865 2.92030 2.09823 2.09831 2.93758 2.09495 2.09567 2.92126 2.09833 2.09826 2.87632 2.09490 2.09291 2.91785 2.09645 2.09633 2.68390 2.67572 2.09106 2.08944 2.09107 2.67306 2.07018 2.67530 2.07159 2.67637 2.66048 2.07069 2.06795 2.88712 2.09477 2.09713 2.08448 2.09776 2.06569 1.87187 1.97791 1.90702 1.90684 1.90687 1.90750 1.85358 1.97811 1.90719 1.90697 1.90688 1.90684 1.85373 1.97533 1.90766 1.90752 1.90769 1.90825 1.85341 1.97911 1.90715 1.90667 1.90632 1.90680 1.85358 1.96972 1.91521 1.91382 1.90289 1.90421 1.85438 1.97829 1.90840 1.90818 1.90574 1.90554 1.85353 1.96841 1.89385 1.89619 1.92168 1.91720 1.86329 1.97277 1.90507 1.90483 1.91140 1.91198 1.85399 2.09353 2.11126 2.07793 1.93682 1.94698 1.93743 1.88106 1.87751 1.88121 2.09737 2.07521 2.11059 2.10099 2.08622 2.09597 2.16612 2.01177 2.10529 2.10598 2.09403 2.08317 2.07881 2.07864 2.12573 1.83694 1.91569 1.92522 1.92769 1.94301 1.91410 1.94615 1.84484 1.94056 1.91979 1.90932 1.90195 0.01407 -3.12814 3.09645 1.02191 -1.08909 0.93479 3.02061 -1.20116 3.13398 1.00296 -1.01841 1.00323 -1.12778 3.13403 -1.01779 3.13438 1.11301 3.13565 1.00514 -1.01641 -1.01671 3.13597 1.11441 1.00460 -1.12591 3.13572 3.13642 1.00546 -1.01554 -1.01557 3.13665 1.11565 1.00555 -1.12541 3.13677 3.12974 -1.02748 1.00309 -1.02295 1.10301 3.13358 0.99903 3.12499 -1.12762 3.13716 1.00660 -1.01588 -1.01460 3.13803 1.11554 1.00601 -1.12455 3.13615 3.13899 -1.01036 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0.00089 0.00084 0.00090 0.00083 0.00078 0.00096 0.00089 0.00084 -0.00008 -0.00010 -0.00014 -0.00002 -0.00004 -0.00008 -0.00010 -0.00013 -0.00016 -0.00031 -0.00031 -0.00024 -0.00024 -0.00024 -0.00017 -0.00021 -0.00022 -0.00014 0.00046 0.00052 0.00052 0.00044 0.00050 0.00051 0.00046 0.00052 0.00052 0.00118 0.00115 0.00106 0.00110 0.00107 0.00098 0.00106 0.00103 0.00095 0.00079 0.00078 0.00082 0.00073 0.00072 0.00077 0.00083 0.00082 0.00086 0.00015 0.00018 0.00018 0.00025 0.00028 0.00028 0.00025 0.00028 0.00028 0.00046 0.00079 0.00058 0.00091 0.00050 0.00083 0.00022 0.00024 0.00022 0.00011 0.00013 0.00010 0.00019 0.00021 0.00018 0.00025 0.00030 -0.00007 -0.00003 -0.00045 -0.00034 -0.00012 -0.00001 0.00048 0.00010 0.00044 0.00005 0.00028 -0.00006 0.00018 -0.00017 -0.00029 -0.00013 0.00006 0.00022 -0.00025 -0.00041 0.00009 -0.00007 0.00022 0.00022 0.00034 0.00003 0.00004 0.00016 0.00034 0.00034 0.00047 0.00019 0.00038 -0.00002 -0.00007 0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00004 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-0.00007 -0.00011 0.00010 -0.00005 0.00015 -0.00002 -0.00046 -0.00048 -0.00021 0.00000 -0.00016 0.00136 0.00119 0.00116 0.00107 0.00095 0.00085 0.00091 0.00079 0.00069 0.00096 0.00084 0.00074 -0.00057 -0.00048 -0.00052 -0.00043 -0.00034 -0.00038 -0.00052 -0.00042 -0.00047 -0.00066 -0.00058 -0.00054 -0.00052 -0.00044 -0.00041 -0.00046 -0.00039 -0.00035 0.00108 0.00107 0.00101 0.00095 0.00093 0.00087 0.00099 0.00098 0.00091 0.00115 0.00108 0.00100 0.00099 0.00091 0.00084 0.00099 0.00092 0.00084 0.00043 0.00045 0.00050 0.00043 0.00045 0.00050 0.00057 0.00059 0.00064 -0.00014 -0.00008 -0.00007 -0.00003 0.00003 0.00004 0.00001 0.00007 0.00008 -0.00063 0.00014 -0.00057 0.00020 -0.00060 0.00017 0.00025 0.00027 0.00024 0.00013 0.00015 0.00012 0.00018 0.00020 0.00018 0.00060 0.00034 -0.00016 -0.00041 -0.00078 -0.00048 -0.00001 0.00029 0.00014 0.00016 0.00040 0.00043 0.00018 0.00008 -0.00012 -0.00022 0.00002 0.00005 0.00000 0.00003 -0.00017 -0.00020 -0.00008 -0.00011 0.00025 0.00046 0.00043 0.00002 0.00024 0.00020 0.00057 0.00078 0.00074 2.66257 2.78755 2.76684 1.87472 2.92047 2.92030 2.09802 2.09777 2.92046 2.09820 2.09807 2.91871 2.09824 2.09863 2.92032 2.09822 2.09828 2.93748 2.09495 2.09568 2.92129 2.09830 2.09824 2.87626 2.09491 2.09288 2.91785 2.09643 2.09631 2.68389 2.67570 2.09104 2.08943 2.09104 2.67301 2.07019 2.67532 2.07158 2.67638 2.66047 2.07069 2.06794 2.88723 2.09467 2.09706 2.08447 2.09768 2.06554 1.87192 1.97809 1.90701 1.90679 1.90691 1.90735 1.85356 1.97797 1.90732 1.90694 1.90697 1.90675 1.85378 1.97525 1.90760 1.90761 1.90770 1.90828 1.85343 1.97923 1.90698 1.90674 1.90630 1.90679 1.85360 1.96985 1.91518 1.91389 1.90283 1.90416 1.85431 1.97823 1.90850 1.90812 1.90578 1.90549 1.85357 1.96821 1.89384 1.89634 1.92181 1.91716 1.86328 1.97281 1.90496 1.90485 1.91139 1.91201 1.85403 2.09335 2.11140 2.07796 1.93676 1.94699 1.93748 1.88108 1.87751 1.88120 2.09733 2.07509 2.11074 2.10100 2.08625 2.09593 2.16617 2.01169 2.10532 2.10594 2.09401 2.08322 2.07881 2.07864 2.12573 1.83678 1.91560 1.92493 1.92763 1.94326 1.91443 1.94608 1.84473 1.94066 1.91973 1.90947 1.90193 0.01362 -3.12862 3.09625 1.02191 -1.08925 0.93615 3.02180 -1.20001 3.13505 1.00392 -1.01756 1.00414 -1.12699 3.13472 -1.01683 3.13523 1.11375 3.13508 1.00467 -1.01693 -1.01714 3.13563 1.11403 1.00408 -1.12633 3.13525 3.13576 1.00488 -1.01608 -1.01610 3.13621 1.11524 1.00508 -1.12580 3.13642 3.13082 -1.02641 1.00410 -1.02201 1.10394 3.13445 1.00002 3.12597 -1.12670 3.13832 1.00768 -1.01488 -1.01361 3.13894 1.11638 1.00701 -1.12363 3.13700 3.13942 -1.00991 1.00971 1.00653 3.14037 -1.12319 -1.01157 1.12228 -3.14128 3.13861 1.00702 -1.01228 -1.01242 3.13918 1.11987 1.00715 -1.12444 3.13944 1.44325 -1.66471 -0.67480 2.50042 -2.72201 0.45322 -1.04313 -3.14092 1.04382 1.08484 -1.01295 -3.11139 3.11177 1.01398 -1.08446 -3.10694 0.04078 0.00167 -3.13380 3.10491 -0.04006 -0.00334 3.13487 -3.14090 0.00138 -0.00556 3.13672 0.00200 3.13906 -3.13620 0.00086 3.13948 0.00061 -0.00274 3.14158 0.00105 3.13984 -3.13603 0.00276 -1.11522 3.12735 1.03877 0.95105 -1.08957 3.10504 3.08243 1.04181 -1.04677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000015 0.009527 0.002130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.380340e-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 R43 R44 R45 R46 R47 1 1 2 2 3 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 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 15 18 19 47 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 14 36 37 38 15 39 16 40 17 17 41 42 19 43 44 45 46 1.4089 1.4749 1.4642 0.9921 1.5454 1.5454 1.1102 1.1101 1.5454 1.1103 1.1103 1.5445 1.1103 1.1106 1.5454 1.1103 1.1104 1.5545 1.1086 1.109 1.5459 1.1104 1.1104 1.5221 1.1086 1.1075 1.5441 1.1094 1.1093 1.4203 1.4159 1.1065 1.1057 1.1065 1.4145 1.0955 1.4157 1.0962 1.4163 1.4079 1.0958 1.0943 1.5278 1.1085 1.1098 1.1031 1.1101 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 15 19 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 13 10 10 10 36 36 37 11 11 15 11 11 16 1 1 13 14 14 17 15 15 16 1 1 1 19 19 43 2 2 2 18 18 45 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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120.6241 120.6636 119.9791 119.3568 119.1071 119.0972 121.7955 105.2487 109.7609 110.3072 110.4488 111.3263 109.6699 111.5063 105.7014 111.1857 109.9956 109.3962 108.9736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 D112 D113 D114 D115 D116 D117 D118 18 18 15 15 15 47 47 47 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 32 32 33 33 8 8 8 34 34 34 35 35 35 9 9 14 14 9 9 13 13 11 11 39 39 11 11 40 40 1 1 13 13 14 14 41 41 1 1 1 43 43 43 44 44 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 15 15 18 18 18 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 13 17 19 43 44 18 45 46 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 14 13 14 13 14 36 37 38 36 37 38 36 37 38 15 39 15 39 16 40 16 40 1 17 1 17 17 41 17 41 16 42 16 42 15 42 15 42 2 45 46 2 45 46 2 45 0.8064 -179.2295 177.4137 58.5511 -62.4001 53.5595 173.0681 -68.8215 179.5636 57.4656 -58.3504 57.4808 -64.6172 179.5668 -58.315 179.587 63.771 179.6596 57.5905 -58.2362 -58.2529 179.678 63.8513 57.5593 -64.5098 179.6635 179.7038 57.6088 -58.1861 -58.188 179.7169 63.922 57.6137 -64.4814 179.7237 179.3209 -58.8703 57.473 -58.6109 63.1978 179.5411 57.2403 179.049 -64.6077 179.7462 57.6741 -58.2058 -58.1322 179.7956 63.9158 57.6404 -64.4318 179.6884 179.8511 -57.8896 57.8234 57.6451 179.9045 -64.3825 -57.991 64.2683 -180.0187 179.8372 57.7029 -57.9954 -58.0058 179.8599 64.1617 57.705 -64.4293 179.8724 82.728 -95.3893 -38.6306 143.252 -155.925 25.9577 -59.7813 -179.9768 59.7927 62.1495 -58.0459 -178.2764 178.2808 58.0854 -62.1451 -178.0488 2.3169 0.1045 -179.5298 177.9429 -2.2675 -0.191 179.5986 -179.9682 0.0696 -0.3414 179.6963 0.1048 179.85 -179.6837 0.0615 179.8778 0.0323 -0.1567 179.9978 0.0699 179.911 -179.6769 0.1643 -63.9116 179.1572 59.4926 54.4898 -62.4413 177.894 176.5775 59.6464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:12,10,8,6,4,3,5,7,16,9,14,17,19,18,13,11,15,2,1/CRV:9.3,11.3,12.3,15.3,16.3,17.3/rA:47OOCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1s13;s14;s15s16;s1;s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s18;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.801118 0.000000 7.945853 9.991326 0.000000 9.340279 11.314989 1.530287 0.000000 6.993623 9.184217 1.531985 2.558737 0.000000 10.359727 12.220164 2.526602 1.531347 3.908619 0.000000 5.627881 7.961199 2.559853 3.929148 1.532660 5.085282 0.000000 11.745735 13.574252 3.886312 2.526309 5.084448 1.530439 6.411917 0.000000 4.901290 7.378868 3.928368 5.113646 2.555312 6.423852 1.533594 7.638555 0.000000 12.854622 14.586394 5.083478 3.906523 6.424804 2.557125 7.641869 1.530110 8.962461 0.000000 3.658293 6.330541 5.107411 6.435405 3.910381 7.632964 2.547794 8.941445 1.508107 10.189289 0.000000 14.229959 15.956749 6.403980 5.078105 7.635815 3.919356 8.947276 2.552088 10.189016 1.521063 11.483482 0.000000 2.386678 4.959416 5.826963 7.180864 4.723353 8.320912 3.376919 9.659143 2.514753 10.863096 1.394789 12.189289 0.000000 4.150450 6.947073 5.836604 7.167778 4.729689 8.306691 3.376693 9.621522 2.514512 10.833385 1.394858 12.128623 2.415939 0.000000 1.360886 4.159525 7.057200 8.466435 6.034014 9.537074 4.607363 10.921400 3.797633 12.072192 2.415831 13.435986 1.394871 2.789564 0.000000 3.658345 6.400767 7.065041 8.455212 6.038884 9.524524 4.607123 10.887994 3.797465 12.045306 2.415945 13.380814 2.789831 1.394732 2.416012 0.000000 2.386478 5.048577 7.601510 9.035559 6.594455 10.084291 5.112497 11.484728 4.297611 12.620466 2.789504 13.991290 2.415907 2.415723 1.394780 1.394867 0.000000 1.426878 2.393929 7.618781 8.966431 6.812276 9.898407 5.575852 11.267353 5.098878 12.313993 4.153354 13.688940 2.783790 4.965640 2.378255 4.750311 3.614324 0.000000 2.397590 1.422450 8.847859 10.200273 8.174539 11.015949 6.944430 12.401799 6.581478 13.352963 5.598200 14.752002 4.254023 6.285294 3.608207 5.867614 4.602667 1.516558 0.000000 7.647117 9.472737 1.097145 2.158895 2.156246 2.753983 2.805410 4.182000 4.223785 5.207795 5.246533 6.601810 5.723551 6.103032 6.907655 7.225094 7.578607 7.148478 8.270306 0.000000 8.129755 10.296459 1.097233 2.155127 2.154491 2.737408 2.759552 4.152588 4.197328 5.186960 5.206394 6.554503 6.041442 5.699532 7.160462 6.874295 7.526560 7.916017 9.113427 1.761315 0.000000 9.380565 11.204153 2.160358 1.096631 2.800015 2.163938 4.241295 2.768687 5.256897 4.190889 6.640009 5.213404 7.260230 7.528760 8.598097 8.825906 9.301494 8.913070 10.145247 2.503335 3.062034 0.000000 9.766937 11.899790 2.158779 1.096716 2.785287 2.162314 4.199366 2.743645 5.219749 4.185894 6.593881 5.172482 7.500573 7.190814 8.790267 8.527357 9.246373 9.530706 10.836228 3.063637 2.505389 1.765371 0.000000 7.573816 9.909960 2.157021 2.762833 1.096956 4.182223 2.155348 5.174743 2.780320 6.581348 4.191010 7.677926 5.216288 4.796757 6.503849 6.172368 6.909621 7.554544 8.970920 3.059432 2.517959 3.091648 2.537652 0.000000 6.990326 8.991165 2.156340 2.806272 1.096946 4.219394 2.159701 5.241435 2.777298 6.632143 4.185783 7.762293 4.785224 5.216210 6.161598 6.501913 6.903030 6.683851 8.049229 2.484104 3.057688 2.600935 3.139880 1.761523 0.000000 10.476580 12.445794 2.745655 2.163990 4.178891 1.096603 5.170133 2.158747 6.572631 2.799819 7.677809 4.199299 8.449417 8.189357 9.589435 9.360942 10.003621 10.104643 11.205644 3.068003 2.498546 3.070012 2.519615 4.369420 4.731741 0.000000 10.146694 11.812434 2.767638 2.162169 4.202858 1.096572 5.227321 2.160792 6.620632 2.783392 7.740978 4.219556 8.262544 8.511927 9.441972 9.660818 10.083614 9.554232 10.571018 2.540640 3.082394 2.501142 3.067601 4.720048 4.401450 1.765298 0.000000 5.937650 8.393264 2.788431 4.198975 2.159099 5.183132 1.097414 6.558812 2.162952 7.695889 2.788413 9.035332 3.786675 3.173346 4.816500 4.350747 5.049034 6.030839 7.336128 3.144096 2.536180 4.752452 4.363920 2.500143 3.063421 5.033308 5.399807 0.000000 5.172398 7.285699 2.780959 4.224644 2.157922 5.207363 1.097463 6.607940 2.162595 7.734117 2.781016 9.103316 3.167461 3.776027 4.342511 4.804409 5.037945 4.895421 6.172960 2.578019 3.062312 4.448756 4.737987 3.059523 2.510197 5.342862 5.116693 1.758035 0.000000 11.785175 13.495910 4.170844 2.737306 5.199998 2.159089 6.604046 1.097162 7.727335 2.153169 9.086066 2.798801 9.719807 9.887486 11.027349 11.175292 11.696401 11.236571 12.372399 4.377616 4.684304 2.524323 3.041032 5.338174 5.124605 3.063496 2.516440 6.922316 6.757347 0.000000 12.075652 14.056197 4.162879 2.753307 5.195043 2.155220 6.568383 1.097164 7.700535 2.154590 9.043222 2.757299 9.887882 9.621652 11.160670 10.925350 11.634197 11.711433 12.919215 4.703324 4.324473 3.107772 2.514206 5.051222 5.428042 2.492815 3.062299 6.647093 6.935063 1.761045 0.000000 4.913744 7.153791 4.208468 5.235694 2.777018 6.612536 2.164799 7.736963 1.097921 9.106174 2.136664 10.276711 2.647493 3.350198 4.013915 4.508465 4.771676 4.943626 6.442338 4.400532 4.722809 5.146984 5.408811 3.095379 2.546983 6.932797 6.745478 3.069554 2.523475 7.669467 7.851081 0.000000 5.698302 8.262644 4.218059 5.222970 2.785109 6.599625 2.164223 7.703229 1.097890 9.080625 2.136183 10.224910 3.350260 2.646060 4.508126 4.012541 4.770796 6.054089 7.547540 4.754580 4.404642 5.419090 5.096143 2.559093 3.099410 6.703308 6.965876 2.516626 3.068965 7.823212 7.608591 1.746156 0.000000 12.932927 14.751843 5.187533 4.195088 6.593170 2.765234 7.693789 2.157278 9.070692 1.096531 10.220012 2.140787 10.952556 10.744259 12.102234 11.913886 12.548005 12.458773 13.483044 5.359007 5.057050 4.722098 4.397602 6.713148 6.968913 2.558575 3.069627 7.591733 7.811934 3.058266 2.519734 9.341773 9.165215 0.000000 12.712866 14.272051 5.235005 4.209288 6.629017 2.808046 7.765777 2.157354 9.128342 1.096521 10.299362 2.144708 10.845923 11.025276 12.028158 12.189975 12.655206 12.065786 13.016412 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2.585690 3.129665 5.456101 5.167665 3.096196 2.538426 7.052671 6.824071 0.000000 12.196518 14.397917 4.255438 2.815498 5.288159 2.181053 6.690958 1.110352 7.831876 2.179539 9.186023 2.801881 9.961821 9.859594 11.247283 11.157918 11.803699 11.972803 13.350349 4.788694 4.444469 3.143404 2.585071 5.169007 5.473657 2.534275 3.096329 6.820725 7.046112 1.775889 0.000000 5.115726 7.173768 4.235681 5.265241 2.796756 6.670221 2.177053 7.808338 1.108571 9.186873 2.169250 10.364691 2.724002 3.392499 4.106921 4.577929 4.872955 5.081199 6.583866 4.423294 4.774610 5.141082 5.454200 3.129300 2.559113 7.025664 6.787908 3.090316 2.529165 7.726757 7.940706 0.000000 5.881626 8.263512 4.244302 5.269578 2.797946 6.681498 2.178034 7.814560 1.107520 9.199087 2.165179 10.372213 3.426047 2.680333 4.601285 4.080901 4.871793 6.235303 7.751574 4.778491 4.444088 5.438941 5.155970 2.572037 3.112698 6.812872 7.031789 2.530104 3.091662 7.930053 7.741028 1.778640 0.000000 12.995102 15.229825 5.279251 4.252289 6.689825 2.807898 7.819567 2.178475 9.208761 1.109392 10.364845 2.181587 11.005115 10.992042 12.156352 12.144822 12.694619 12.764122 14.032417 5.451047 5.164264 4.786894 4.447840 6.819221 7.041649 2.580755 3.127095 7.755612 7.937459 3.093690 2.534410 9.445842 9.293533 0.000000 12.673263 14.671462 5.281805 4.250927 6.687246 2.809951 7.821752 2.178256 9.203956 1.109331 10.364477 2.181974 10.808766 11.186210 11.982144 12.322650 12.699272 12.248231 13.431074 5.160317 5.466769 4.441563 4.785294 7.040406 6.807988 3.136424 2.579295 7.962627 7.743677 2.532543 3.093377 9.268417 9.452970 1.774577 0.000000 14.640934 16.770895 6.723935 5.319419 7.863985 4.283698 9.239269 2.844001 10.427060 2.198079 11.763618 1.106540 12.484143 12.438675 13.752787 13.712255 14.333569 14.340685 15.656994 7.072394 6.843725 5.503282 5.200762 7.784697 7.992049 4.471109 4.813821 9.336038 9.499912 3.167413 2.615693 10.504941 10.356712 2.547710 3.108336 0.000000 15.062838 17.104523 7.362146 6.100214 8.672750 4.781479 9.940580 3.540588 11.250044 2.204776 12.501958 1.105683 13.078229 13.239701 14.292222 14.439893 14.940777 14.676243 15.897418 7.462653 7.467207 6.268714 6.266492 8.791781 8.792182 4.939427 4.937711 10.030946 10.018880 3.820792 3.818692 11.320471 11.331417 2.529645 2.530381 1.787191 0.000000 14.355444 16.263505 6.727040 5.319341 7.862863 4.286029 9.242260 2.844634 10.423910 2.198530 11.764442 1.106545 12.311496 12.612794 13.599271 13.872140 14.338902 13.881786 15.118176 6.850531 7.077258 5.204787 5.494839 7.981388 7.786735 4.816249 4.476212 9.510893 9.338749 2.619129 3.164030 10.345802 10.501982 3.108393 2.548683 1.785566 1.787294 0.000000 2.776913 4.854755 5.565535 6.863118 4.541753 8.004663 3.349376 9.322741 2.733772 10.513054 2.172820 11.829264 1.095492 3.432428 2.189485 3.917156 3.455959 2.589598 4.110758 5.291576 5.969015 6.784858 7.329823 5.216352 4.418786 8.288106 7.814837 3.983884 2.872174 9.269095 9.674130 2.528891 3.747400 10.726919 10.365682 12.145085 12.675272 11.826402 0.000000 5.321070 7.965834 5.850211 7.099071 4.724409 8.307781 3.577424 9.583396 2.762221 10.823933 2.176407 12.103849 3.438165 1.096238 3.915101 2.182236 3.444377 6.220301 7.602941 6.283723 5.642295 7.505409 6.982631 4.549048 5.319272 8.164651 8.619869 3.210917 4.240132 9.889099 9.498146 3.705756 2.459297 10.712906 11.062809 12.073101 12.979387 12.387655 4.336502 0.000000 4.552049 7.052947 7.898713 9.291036 6.904264 10.380910 5.512630 11.762082 4.735929 12.902527 3.448256 14.268029 3.917474 2.180650 3.427071 1.095765 2.166884 5.872153 6.923044 8.106573 7.619275 9.706079 9.306747 6.928010 7.454305 10.170330 10.542001 5.093885 5.795218 12.094660 11.774483 5.522976 4.780549 12.731551 13.030500 14.313003 15.080299 14.582355 5.012905 2.512859 0.000000 2.569509 4.780073 8.659531 10.139313 7.722699 11.172568 6.205821 12.622378 5.465369 13.711439 3.943872 15.134065 3.442003 3.455166 2.170417 2.191600 1.094314 4.042046 4.737496 8.555424 8.556403 10.399605 10.403399 8.067556 8.059061 11.091157 11.093353 6.056198 6.050221 12.835971 12.835957 5.943623 5.950522 13.641986 13.644772 15.347072 15.912242 15.350759 4.349752 4.361911 2.521769 0.000000 2.123593 2.702281 7.762170 8.996853 6.799735 10.077049 5.683229 11.356818 4.982639 12.497851 4.198452 13.791086 2.846325 5.148593 2.760482 5.095508 4.075918 1.108502 2.178602 7.342369 8.219912 8.787486 9.537124 7.495542 6.515304 10.430811 9.754681 6.293927 5.097168 11.196199 11.792466 4.593253 5.896824 12.780875 12.235614 14.188371 14.609673 13.697310 2.343244 6.176230 6.097954 4.510498 0.000000 2.131430 3.439116 7.083480 8.412269 6.428324 9.285008 5.241200 10.655138 5.020764 11.644387 4.252411 13.019559 2.895733 5.201867 2.796690 5.140556 4.110545 1.109753 2.190648 6.492823 7.429450 8.328222 9.079207 7.277282 6.310764 9.546936 8.841560 5.705726 4.409371 10.594371 11.191178 4.866024 6.069181 11.849760 11.291024 13.495214 13.748801 13.005432 2.393640 6.233339 6.142463 4.534442 1.813415 0.000000 3.362504 2.057827 9.448699 10.679060 8.764986 11.534511 7.670741 12.828520 7.273532 13.789898 6.459504 15.109117 5.042212 7.313554 4.599251 7.007851 5.747890 2.168743 1.103059 8.799992 9.882689 10.453474 11.382149 9.605918 8.481395 11.887743 11.007175 8.203588 6.857193 12.647196 13.422048 6.928859 8.267413 14.081924 13.348647 15.649346 15.820094 14.989903 4.539763 8.388314 7.911899 5.807204 2.532098 2.527782 0.000000 2.612818 2.133266 9.501690 10.875958 8.874356 11.678686 7.583169 13.081924 7.250033 13.994358 6.176903 15.400822 4.804468 6.752734 3.968174 6.178339 4.827923 2.166316 1.110085 8.889033 9.738249 10.833220 11.541473 9.677455 8.814643 11.866835 11.185449 7.882124 6.796758 13.052323 13.641711 7.176795 8.215392 14.146965 13.582939 15.911021 16.076999 15.409715 4.650267 7.842852 6.951882 4.657175 3.092611 2.524567 1.801464 0.000000 2.427787 0.992100 10.217163 11.570757 9.261067 12.613363 7.939647 13.975953 7.139644 15.071596 5.925501 16.429727 4.665265 6.298119 3.642815 5.577297 4.237551 2.587177 1.997383 9.823306 10.486677 11.484412 12.060373 9.863471 9.148287 12.829613 12.295021 8.281880 7.424003 13.909265 14.386117 7.002723 7.909236 15.249032 14.802948 16.815442 17.214475 16.410639 4.744220 7.362184 6.246048 3.936560 2.874956 3.626587 2.872909 2.433938 0.000000 0.6655904 0.0759748 0.0700061 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= 227 227 227 227 227 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 14535 NPrTT= 72114 LenC2= 10757 LenP2D= 33012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.73D-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= 226 226 226 226 226 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -813.450535428450 -813.599266562007 -0.148731133557 -813.903758339300 -0.304491777293 -813.911816817864 -0.008058478564 -813.919845379331 -0.008028561467 -813.920721732715 -0.000876353384 -813.920750352983 -0.000028620268 -813.920753460471 -0.000003107488 -813.921020257629 -0.000266797158 -813.921020497211 -0.000000239582 -813.921020461737 0.000000035474 -813.921020583335 -0.000000121598 -813.921020586861 -0.000000003526 -813.921020586960 -0.000000000099 -813.921020586962 -0.000000000002 -813.921020587 15 8.108471662805e+02 -4.518439343883e+03 1.581703374123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255403. IVT= 203144 IEndB= 203144 NGot= 983040000 MDV= 521319086 LenX= 521319086 LenY= 521258129 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. 6.89524880e-01 9.44596889e-01 6.01149875e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 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 1 1 1 1 1 1 1 1 1 1 -0.032257302 0.000557877 0.014040498 -0.016287578 -0.006354792 -0.023938854 -0.003167930 -0.002935211 -0.004578099 -0.004504877 0.002500268 0.008519213 -0.001114799 0.000521087 0.002863557 0.004191020 -0.002130464 -0.008905488 0.003036719 0.001000662 -0.000934580 0.002154512 0.002408195 0.004840971 -0.002180795 -0.001829119 -0.004619032 -0.002130037 -0.000592856 0.000677098 0.015196312 -0.001140445 -0.007322294 0.002866155 0.000855783 -0.000256102 0.010073371 0.000555824 -0.004677077 0.003961637 -0.011280822 0.004651036 0.013079916 -0.004366240 -0.003079229 -0.003132823 -0.004306271 0.002605209 -0.016590895 -0.006239190 0.008027116 -0.003050870 0.020794514 -0.003110340 0.004810263 -0.005434320 0.005677259 -0.001700317 0.007347344 0.003005984 0.000337892 -0.003580931 0.007300221 0.000529807 0.003768382 -0.007100112 0.002310296 -0.007110607 -0.002813861 0.002368092 -0.007396680 -0.003443531 -0.000507378 0.003795887 -0.007604196 -0.000539849 -0.003726884 0.007069204 -0.002212135 0.007332608 0.002833383 -0.000458352 -0.003930540 0.006112908 -0.002862376 0.006472451 0.002740210 -0.000165748 0.003367746 -0.007502530 0.001957231 -0.007561818 -0.002684441 0.001430866 0.005571276 -0.004995098 0.003696358 -0.006153475 -0.000580303 -0.001661028 -0.003103927 0.007696649 -0.002870292 0.007286925 0.002773207 0.002863679 -0.006732992 -0.002094504 0.006701261 0.002423738 0.003064125 0.001704653 0.003082352 -0.006814801 0.000402422 0.005063188 -0.002918048 0.005364603 -0.004165331 -0.000925217 -0.002811093 -0.004838203 0.003408286 -0.005817092 0.002787592 0.001244329 0.003458070 0.005928584 -0.007025240 0.008030512 -0.001575572 0.002175290 0.013512556 0.008147419 0.001857239 0.006959492 -0.003771773 0.012708283 -0.014974129 0.008688760 0.002031703 0.032257302 0.006792493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -813.946714254116 -813.946803116180 -0.000088862063 -813.946799477872 0.000003638308 -813.946725414541 0.000074063330 -813.946725404645 0.000000009896 -813.946725759130 -0.000000354484 -813.946725789868 -0.000000030738 -813.946725794832 -0.000000004964 -813.946725795140 -0.000000000308 -813.946725795180 -0.000000000040 -813.946725795204 -0.000000000024 -813.946725795 11 8.095945237542e+02 -4.480886959902e+03 1.563436321746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255403. IVT= 203144 IEndB= 203144 NGot= 983040000 MDV= 521319086 LenX= 521319086 LenY= 521258129 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. (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 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 -18.796047 -18.754881 -9.965191 -9.959626 -9.949674 -9.915303 -9.906674 -9.903867 -9.901433 -9.897743 -9.897283 -9.892188 -9.889173 -9.887088 -9.886354 -9.885742 -9.884686 -9.884016 -9.878009 -0.971597 -0.922226 -0.777912 -0.732482 -0.719758 -0.704262 -0.692212 -0.672728 -0.658897 -0.638499 -0.602777 -0.580049 -0.560759 -0.534892 -0.527798 -0.517323 -0.511145 -0.507464 -0.478021 -0.455028 -0.440942 -0.432762 -0.426390 -0.415650 -0.405658 -0.391733 -0.384601 -0.380025 -0.379151 -0.372336 -0.366565 -0.359634 -0.357468 -0.353851 -0.334802 -0.331614 -0.326162 -0.320855 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1.826151 2.062576 1.534319 1.830135 1.803353 1.745746 2.000547 2.026773 1.574098 2.034783 2.292933 2.126107 2.339309 2.181510 1.600096 1.964326 1.979000 1.931188 2.271305 1.639766 2.705433 2.290762 2.065961 2.123095 2.051932 1.495340 1.684064 1.951239 2.124404 2.998071 2.492175 2.308560 2.126937 1.994480 2.234332 2.564541 2.241474 2.359782 2.118750 2.746865 3.099668 2.890978 2.735319 2.987330 2.941639 2.773279 3.067002 2.896254 2.963139 2.948674 3.101329 2.735426 2.445436 2.919769 3.067191 3.085776 2.950496 2.968028 2.975401 2.573957 2.855678 2.881238 2.619526 2.686313 2.640153 2.592450 2.626037 2.600524 2.826421 2.869503 2.595022 2.680380 2.618052 2.591565 2.569090 2.575652 2.739239 2.622136 2.786247 2.674843 2.691213 2.793370 2.807251 2.771730 2.802451 2.922417 2.846216 4.724630 5.411230 57.406850 57.408195 57.416816 57.412489 57.408032 57.412699 57.397981 57.396671 57.406349 57.397817 57.392752 57.384982 57.374092 57.378780 57.373110 57.399075 57.384052 105.852913 105.841604 8.095945237542D+02 PT8536.500S 2017-09-24T12:20:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O 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 H H H H H H H H H H -0.232178 -0.428754 -0.399090 -0.396797 -0.379434 -0.388030 -0.398699 -0.362010 -0.576887 -0.370449 0.562818 -0.700618 -0.600847 -0.465643 0.342941 -0.199891 -0.400529 -0.261231 -0.344799 0.200813 0.199604 0.201991 0.200273 0.198358 0.198529 0.198769 0.198367 0.215684 0.208960 0.194084 0.191939 0.206921 0.210051 0.198566 0.199703 0.211497 0.217243 0.211161 0.255216 0.241262 0.228373 0.252842 0.222908 0.199219 0.185908 0.204529 0.347355 0.00000 -9.91530 -9.90667 -9.90387 -9.90143 -9.89774 -9.89728 -9.89219 -9.88917 -9.88709 -9.88635 -9.88574 -9.88469 -9.88402 -9.87801 -0.97160 -0.92223 -0.77791 -0.73248 -0.71976 -0.70426 -0.69221 -0.67273 -0.65890 -0.63850 -0.60278 -0.58005 -0.56076 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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 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0.81389 0.75683 0.40721 0.87671 0.90727 0.78314 -0.10323 -0.25934 0.10045 1.17426 0.81436 0.72498 0.68416 0.87752 0.91578 0.90521 0.15760 0.23278 0.20973 1.17429 0.81401 0.74153 0.56846 0.88242 0.92736 0.83584 0.14758 0.18848 0.26798 1.17436 0.81407 0.74787 0.56079 0.89051 0.91777 0.81301 0.15016 0.16868 0.21816 1.17447 0.81398 0.77568 0.30053 0.86350 0.82044 0.84358 0.02513 -0.10370 0.13199 1.17442 0.81414 0.75620 0.51432 0.88527 0.92485 0.79203 0.03094 0.10229 0.20422 1.17434 0.81412 0.74756 0.56225 0.91176 0.89513 0.82374 0.18033 0.05484 0.23037 1.17441 0.81416 0.74913 0.60827 0.92634 0.72967 0.93315 0.12215 0.03884 0.17644 1.17439 0.81420 0.74167 0.62289 0.75857 0.92239 0.91043 0.07141 0.15654 0.16492 0.51381 0.29266 0.51374 0.29027 0.51378 0.29432 0.51376 0.29356 0.51371 0.29197 0.51371 0.29509 0.51363 0.29626 0.51365 0.29700 0.51359 0.27301 0.51440 0.27802 0.51353 0.29885 0.51352 0.29857 0.51295 0.28328 0.51345 0.27912 0.51414 0.29093 0.51418 0.29105 0.51094 0.27931 0.51139 0.27331 0.51095 0.27941 0.51633 0.23661 0.51617 0.24832 0.51614 0.25932 0.51209 0.23978 0.51127 0.26266 0.51188 0.28567 0.51404 0.27387 0.51166 0.28291 0.48315 0.16236 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 47 O O 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 H H H H H H H H H H -0.301018 -0.443255 -0.387509 -0.381153 -0.364219 -0.372370 -0.392200 -0.353393 -0.569668 -0.356442 0.542641 -0.696373 -0.547941 -0.455381 0.354402 -0.198681 -0.394428 -0.272556 -0.337419 0.193525 0.195988 0.191906 0.192680 0.194317 0.191200 0.190110 0.189353 0.213399 0.207574 0.187618 0.187902 0.203769 0.207436 0.194933 0.194773 0.209750 0.215302 0.209644 0.247068 0.235510 0.224534 0.248136 0.226069 0.202448 0.212095 0.205432 0.354491 0.00000 1.10484563e+00 -1.32307511e-01 1.65679686e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8082 -0.3363 0.4211 2.8595 -141.5163 -113.5612 -121.1761 8.4427 -6.6233 0.9558 -16.0985 11.8567 4.2418 8.4427 -6.6233 0.9558 55.5488 -43.2726 -13.5009 -8.0435 -115.2959 53.6204 -24.2145 -7.7884 11.6654 -11.9797 -19410.3344 -1816.7278 -435.3285 933.7889 -245.6403 206.1927 0.7080 48.5591 -12.8825 -3563.9638 -3088.6326 -393.4772 87.0377 -90.6594 38.5709 0 -813.9467258 3.967E-9 2.59E-5 -11.9688176,8.8151635,3.1536541,6.2769252,-4.9242566,0.7106212 C01 [X(C17H28O2)] 1.1048456 -0.1323075 0.1656797 @ -0.000108412 -0.000040921 0.000063154 0.000032336 -0.000012981 0.000003772 -0.000001081 -0.000005377 -0.000007570 0.000000025 0.000007291 -0.000008345 0.000021924 0.000001998 -0.000000115 -0.000000371 0.000000311 0.000002670 -0.000026942 0.000003050 -0.000005234 -0.000006643 0.000006049 -0.000013252 -0.000000622 0.000018617 0.000016760 0.000011467 0.000003198 0.000012004 -0.000001819 -0.000054332 -0.000032173 0.000005116 0.000007712 -0.000000384 -0.000011779 0.000012096 0.000007122 -0.000003309 0.000011080 -0.000003559 0.000094044 -0.000063071 -0.000031037 -0.000004718 -0.000000113 0.000022731 0.000002113 0.000002415 0.000014352 0.000109603 0.000142057 -0.000101046 -0.000051259 -0.000033340 0.000031112 0.000001703 -0.000006805 -0.000007034 -0.000005501 0.000001720 0.000000110 0.000004232 -0.000004506 0.000009487 0.000000390 0.000004016 0.000001730 0.000002526 0.000005775 0.000001084 -0.000001488 -0.000002506 0.000007272 -0.000007909 0.000000609 -0.000003332 0.000005516 -0.000004619 -0.000007947 -0.000004705 0.000005277 0.000000726 -0.000017442 -0.000001886 0.000002648 0.000007660 -0.000001779 0.000010311 -0.000004736 0.000005532 0.000002902 0.000016100 0.000002277 0.000000474 -0.000019005 0.000008726 0.000004248 -0.000004582 -0.000000517 -0.000009806 -0.000000331 -0.000003634 -0.000005069 -0.000007704 0.000004680 0.000000771 -0.000002960 -0.000000445 -0.000004633 0.000005912 -0.000004089 0.000005548 0.000021541 -0.000005580 -0.000001536 -0.000003481 0.000002544 0.000003296 0.000004035 -0.000000625 0.000001773 0.000002434 -0.000000272 -0.000005982 -0.000021505 -0.000010926 0.000022563 -0.000025008 -0.000030644 0.000020069 -0.000002909 -0.000004085 -0.000008718 0.000002019 0.000010901 -0.000018147 -0.000004473 0.000025121 0.000006232 236.1806999999999 AuxInfo=1/0/N:12,10,8,6,4,3,5,7,16,9,14,17,19,18,13,11,15,2,1/CRV:9.3,11.3,12.3,15.3,16.3,17.3/rA:47OOCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1s13;s14;s15s16;s1;s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s18;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000172173 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:12,10,8,6,4,3,5,7,16,9,14,17,19,18,13,11,15,2,1/CRV:9.3,11.3,12.3,15.3,16.3,17.3/rA:47OOCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1s13;s14;s15s16;s1;s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s18;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20000.inp" -scrdir="/scratch/" chk=000172173-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 000172173 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 16 16 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 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000029 0.080393 0.025130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.598122e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1293.9093944989 246 568 246 73 73 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 47 47 47 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 0 236.1806999999999 AuxInfo=1/0/N:12,10,8,6,4,3,5,7,16,9,14,17,19,18,13,11,15,2,1/CRV:9.3,11.3,12.3,15.3,16.3,17.3/rA:47OOCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1s13;s14;s15s16;s1;s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s18;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.861870 0.000000 7.968627 10.287316 0.000000 9.390291 11.592902 1.545433 0.000000 7.079888 9.385817 1.545372 2.582221 0.000000 10.400658 12.597695 2.582441 1.545435 3.965468 0.000000 5.672047 8.142684 2.579230 3.963055 1.544478 5.161670 0.000000 11.813802 13.929098 3.966124 2.583228 5.165448 1.545357 6.509456 0.000000 5.041896 7.422782 3.967144 5.164263 2.582057 6.512338 1.554500 7.747482 0.000000 12.891568 14.997538 5.165336 3.966651 6.512296 2.582895 7.744563 1.545867 9.079294 0.000000 3.774905 6.337690 5.141498 6.486197 3.939258 7.723919 2.562337 9.054045 1.522084 10.306808 0.000000 14.288089 16.334266 6.507516 5.160338 7.742556 3.961730 9.071084 2.577112 10.324578 1.544059 11.622971 0.000000 2.494184 4.993422 5.795915 7.172693 4.722206 8.329832 3.338916 9.692219 2.548022 10.887017 1.420261 12.232646 0.000000 4.225180 6.888373 5.945754 7.294634 4.815218 8.489693 3.462973 9.828438 2.557228 11.051782 1.415930 12.377291 2.444455 0.000000 1.408875 4.158103 7.032868 8.466737 6.047521 9.550950 4.588502 10.960956 3.849256 12.096461 2.457101 13.483349 1.414525 2.818878 0.000000 3.684308 6.302523 7.157097 8.570689 6.121311 9.690653 4.680350 11.081722 3.857257 12.244768 2.456929 13.614674 2.821715 1.415708 2.434703 0.000000 2.386227 4.970606 7.642742 9.102208 6.654898 10.180717 5.151420 11.608863 4.371389 12.736697 2.849776 14.137978 2.459215 2.453424 1.416273 1.407866 0.000000 1.474905 2.473474 7.840100 9.168263 7.018857 10.141655 5.781010 11.496764 5.271869 12.553360 4.325356 13.910022 2.905418 5.145926 2.476705 4.909917 3.743606 0.000000 2.386382 1.464159 9.248771 10.564570 8.500430 11.465793 7.276760 12.817246 6.798626 13.810718 5.808014 15.170368 4.395514 6.511738 3.720569 6.069298 4.757384 1.527799 0.000000 7.615625 9.813399 1.110241 2.180176 2.180013 2.807721 2.809950 4.252968 4.254314 5.279676 5.262671 6.685894 5.654792 6.195438 6.839361 7.291506 7.582948 7.348979 8.678350 0.000000 8.145263 10.633456 1.110090 2.179928 2.180367 2.814023 2.805021 4.253989 4.258388 5.286071 5.261989 6.687845 6.022930 5.837010 7.143969 6.989081 7.579295 8.184752 9.588772 1.775590 0.000000 9.429894 11.434709 2.180375 1.110336 2.807543 2.180141 4.251087 2.814198 5.276162 4.254793 6.662019 5.280037 7.234795 7.618902 8.584297 8.910111 9.347995 9.062943 10.431622 2.538813 3.095618 0.000000 9.865500 12.149235 2.180151 1.110259 2.814233 2.180058 4.251879 2.809646 5.286208 4.254389 6.666714 5.275945 7.530357 7.335306 8.832436 8.668353 9.348472 9.755789 11.202766 3.095660 2.532589 1.775903 0.000000 7.697842 10.061791 2.180677 2.808929 1.110345 4.254438 2.179917 5.282152 2.813042 6.692917 4.228109 7.820514 5.247279 4.877293 6.548867 6.258878 6.988715 7.767957 9.279199 3.095982 2.538765 3.125033 2.583939 0.000000 7.127620 9.184292 2.180728 2.813934 1.110560 4.253205 2.180492 5.286259 2.802794 6.691600 4.223079 7.823779 4.813546 5.295317 6.207918 6.588372 6.985477 6.874749 8.327967 2.533812 3.096290 2.581980 3.144030 1.775940 0.000000 10.533534 12.878367 2.808881 2.180349 4.254154 1.110336 5.277533 2.179663 6.694665 2.812633 7.804598 4.250423 8.487801 8.414595 9.631017 9.567171 10.131856 10.406610 11.737337 3.125264 2.583510 3.095841 2.537713 4.452183 4.788376 0.000000 10.132347 12.211770 2.812977 2.180020 4.252169 1.110376 5.281100 2.180048 6.689943 2.809230 7.804834 4.250062 8.231492 8.667325 9.409327 9.791767 10.136873 9.765453 11.009315 2.581028 3.142472 2.533581 3.095538 4.787667 4.440871 1.775897 0.000000 5.917340 8.575612 2.821389 4.260418 2.184178 5.294383 1.108598 6.699499 2.183839 7.838401 2.787494 9.212500 3.715910 3.260745 4.754155 4.409846 5.051192 6.242612 7.707207 3.150700 2.591351 4.793549 4.448115 2.534932 3.098667 5.174860 5.479558 0.000000 5.159762 7.534676 2.809378 4.255488 2.183435 5.280700 1.108979 6.692542 2.185099 7.824464 2.791522 9.204267 3.083470 3.866692 4.279717 4.872999 5.053120 5.094371 6.535704 2.583371 3.124215 4.453903 4.789969 3.097837 2.544052 5.451883 5.164396 1.773920 0.000000 11.849843 13.802767 4.255988 2.811560 5.282795 2.181246 6.690979 1.110389 7.824067 2.179715 9.183140 2.804440 9.741669 10.073276 11.055802 11.348666 11.805858 11.417983 12.713424 4.451653 4.790066 2.585689 3.129664 5.456100 5.167665 3.096196 2.538426 7.052670 6.824071 0.000000 12.196518 14.397918 4.255438 2.815497 5.288160 2.181053 6.690958 1.110352 7.831876 2.179540 9.186023 2.801881 9.961821 9.859595 11.247283 11.157918 11.803699 11.972803 13.350350 4.788694 4.444469 3.143404 2.585071 5.169007 5.473658 2.534275 3.096329 6.820725 7.046112 1.775888 0.000000 5.115727 7.173768 4.235680 5.265242 2.796756 6.670221 2.177053 7.808337 1.108572 9.186872 2.169251 10.364690 2.724002 3.392500 4.106922 4.577930 4.872956 5.081200 6.583867 4.423295 4.774610 5.141082 5.454199 3.129300 2.559113 7.025663 6.787909 3.090317 2.529165 7.726756 7.940706 0.000000 5.881626 8.263512 4.244302 5.269579 2.797946 6.681498 2.178034 7.814559 1.107520 9.199087 2.165179 10.372213 3.426047 2.680334 4.601285 4.080902 4.871794 6.235304 7.751575 4.778492 4.444088 5.438941 5.155970 2.572037 3.112698 6.812872 7.031789 2.530104 3.091662 7.930052 7.741028 1.778640 0.000000 12.995103 15.229826 5.279252 4.252289 6.689826 2.807899 7.819568 2.178476 9.208761 1.109392 10.364845 2.181586 11.005116 10.992042 12.156352 12.144823 12.694619 12.764123 14.032417 5.451048 5.164264 4.786894 4.447840 6.819221 7.041650 2.580756 3.127095 7.755612 7.937460 3.093690 2.534411 9.445842 9.293533 0.000000 12.673264 14.671462 5.281806 4.250927 6.687247 2.809951 7.821753 2.178257 9.203956 1.109331 10.364477 2.181974 10.808767 11.186211 11.982144 12.322651 12.699273 12.248232 13.431074 5.160317 5.466769 4.441563 4.785294 7.040406 6.807988 3.136425 2.579295 7.962627 7.743677 2.532543 3.093377 9.268417 9.452970 1.774578 0.000000 14.640935 16.770895 6.723935 5.319418 7.863985 4.283698 9.239270 2.844001 10.427060 2.198079 11.763617 1.106539 12.484144 12.438676 13.752787 13.712256 14.333569 14.340685 15.656994 7.072393 6.843725 5.503282 5.200762 7.784696 7.992049 4.471109 4.813821 9.336038 9.499912 3.167413 2.615693 10.504941 10.356712 2.547710 3.108336 0.000000 15.062838 17.104523 7.362146 6.100213 8.672750 4.781478 9.940581 3.540588 11.250044 2.204776 12.501958 1.105683 13.078229 13.239702 14.292222 14.439893 14.940777 14.676243 15.897418 7.462652 7.467207 6.268714 6.266491 8.791781 8.792182 4.939427 4.937711 10.030946 10.018880 3.820792 3.818692 11.320471 11.331417 2.529645 2.530381 1.787191 0.000000 14.355444 16.263505 6.727040 5.319340 7.862864 4.286029 9.242260 2.844634 10.423909 2.198529 11.764441 1.106545 12.311496 12.612794 13.599271 13.872140 14.338902 13.881786 15.118176 6.850530 7.077258 5.204786 5.494839 7.981387 7.786735 4.816249 4.476211 9.510893 9.338748 2.619129 3.164030 10.345801 10.501982 3.108393 2.548682 1.785566 1.787294 0.000000 2.776913 4.854756 5.565534 6.863118 4.541752 8.004663 3.349376 9.322741 2.733772 10.513054 2.172820 11.829264 1.095492 3.432427 2.189484 3.917156 3.455959 2.589598 4.110758 5.291576 5.969015 6.784859 7.329822 5.216352 4.418786 8.288106 7.814837 3.983884 2.872173 9.269094 9.674130 2.528891 3.747400 10.726919 10.365682 12.145084 12.675272 11.826401 0.000000 5.321070 7.965834 5.850210 7.099071 4.724408 8.307781 3.577423 9.583396 2.762220 10.823933 2.176407 12.103848 3.438165 1.096238 3.915102 2.182237 3.444378 6.220300 7.602941 6.283723 5.642296 7.505408 6.982630 4.549048 5.319272 8.164650 8.619869 3.210917 4.240132 9.889099 9.498146 3.705756 2.459297 10.712906 11.062809 12.073101 12.979386 12.387654 4.336501 0.000000 4.552049 7.052947 7.898714 9.291036 6.904263 10.380910 5.512630 11.762082 4.735929 12.902528 3.448256 14.268029 3.917475 2.180650 3.427071 1.095765 2.166884 5.872153 6.923045 8.106574 7.619275 9.706080 9.306748 6.928011 7.454306 10.170330 10.542001 5.093886 5.795219 12.094660 11.774484 5.522976 4.780549 12.731552 13.030500 14.313004 15.080299 14.582355 5.012906 2.512859 0.000000 2.569509 4.780073 8.659531 10.139312 7.722698 11.172568 6.205820 12.622378 5.465368 13.711439 3.943872 15.134064 3.442003 3.455165 2.170417 2.191599 1.094314 4.042045 4.737496 8.555424 8.556403 10.399605 10.403398 8.067556 8.059061 11.091156 11.093353 6.056198 6.050221 12.835970 12.835956 5.943624 5.950522 13.641986 13.644772 15.347072 15.912241 15.350758 4.349752 4.361911 2.521769 0.000000 2.123593 2.702281 7.762170 8.996853 6.799735 10.077049 5.683229 11.356818 4.982639 12.497851 4.198452 13.791085 2.846325 5.148593 2.760482 5.095508 4.075918 1.108501 2.178602 7.342369 8.219911 8.787486 9.537124 7.495543 6.515303 10.430810 9.754681 6.293927 5.097168 11.196199 11.792466 4.593254 5.896824 12.780875 12.235614 14.188370 14.609673 13.697309 2.343244 6.176230 6.097954 4.510498 0.000000 2.131430 3.439115 7.083480 8.412270 6.428324 9.285009 5.241200 10.655138 5.020765 11.644387 4.252411 13.019559 2.895734 5.201866 2.796690 5.140556 4.110545 1.109753 2.190648 6.492824 7.429451 8.328223 9.079207 7.277283 6.310764 9.546937 8.841561 5.705727 4.409371 10.594371 11.191178 4.866025 6.069182 11.849761 11.291024 13.495215 13.748802 13.005432 2.393641 6.233339 6.142464 4.534442 1.813415 0.000000 3.362504 2.057828 9.448699 10.679060 8.764986 11.534511 7.670741 12.828519 7.273533 13.789898 6.459504 15.109116 5.042212 7.313554 4.599252 7.007851 5.747890 2.168744 1.103060 8.799992 9.882689 10.453475 11.382149 9.605919 8.481395 11.887743 11.007175 8.203589 6.857193 12.647196 13.422049 6.928860 8.267414 14.081925 13.348647 15.649346 15.820094 14.989903 4.539763 8.388314 7.911900 5.807205 2.532098 2.527782 0.000000 2.612817 2.133266 9.501689 10.875958 8.874356 11.678685 7.583169 13.081924 7.250033 13.994357 6.176902 15.400822 4.804468 6.752733 3.968173 6.178338 4.827922 2.166316 1.110086 8.889033 9.738248 10.833220 11.541472 9.677455 8.814643 11.866834 11.185449 7.882124 6.796757 13.052322 13.641711 7.176795 8.215392 14.146965 13.582939 15.911020 16.076998 15.409715 4.650267 7.842852 6.951882 4.657175 3.092611 2.524566 1.801464 0.000000 2.427786 0.992100 10.217163 11.570757 9.261066 12.613363 7.939646 13.975952 7.139643 15.071596 5.925501 16.429726 4.665264 6.298118 3.642814 5.577296 4.237550 2.587176 1.997382 9.823306 10.486677 11.484412 12.060372 9.863471 9.148287 12.829613 12.295021 8.281880 7.424003 13.909265 14.386117 7.002724 7.909236 15.249032 14.802947 16.815442 17.214474 16.410638 4.744220 7.362184 6.246048 3.936559 2.874956 3.626587 2.872910 2.433937 0.000000 C17H28O2 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 0 236.1806999999999 AuxInfo=1/0/N:12,10,8,6,4,3,5,7,16,9,14,17,19,18,13,11,15,2,1/CRV:9.3,11.3,12.3,15.3,16.3,17.3/rA:47OOCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s1s13;s14;s15s16;s1;s2s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s18;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6655904 0.0759748 0.0700061 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= 14535 NPrTT= 72114 LenC2= 10757 LenP2D= 33012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.73D-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= 226 226 226 226 226 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -813.515854056790 -813.644395112235 -0.128541055445 -813.921193326441 -0.276798214206 -813.932455128276 -0.011261801835 -813.945338200538 -0.012883072262 -813.946751459847 -0.001413259309 -813.946804255607 -0.000052795760 -813.946809594848 -0.000005339240 -813.946732961364 0.000076633483 -813.946733014946 -0.000000053582 -813.946733195230 -0.000000180284 -813.946733295047 -0.000000099817 -813.946733300967 -0.000000005920 -813.946733301176 -0.000000000209 -813.946733301221 -0.000000000045 -813.946733301205 0.000000000016 -813.946733301 16 8.095945459829e+02 -4.480887084285e+03 1.563436410502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255819. IVT= 203560 IEndB= 203560 NGot= 939524096 MDV= 477802766 LenX= 477802766 LenY= 477741809 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469066024. 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 2.65D+02 8.43D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 9.54D+01 2.10D+00. 141 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 2.64D-01 3.79D-02. 139 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 7.81D-05 6.01D-04. 63 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 6.90D-09 7.63D-06. 3 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 5.53D-13 5.19D-08. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 3.61D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 630 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.205 5.363 195.240 -15.945 6.520 141.774 336.830 19.155 348.339 -42.272 21.052 243.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3065.900S 2017-09-24T12:33:42.000+02:00 -18.79605 -18.75488 -9.96519 -9.95962 -9.94967 -9.91530 -9.90667 -9.90387 -9.90143 -9.89774 -9.89728 -9.89219 -9.88917 -9.88709 -9.88635 -9.88574 -9.88469 -9.88402 -9.87801 -0.97160 -0.92222 -0.77791 -0.73248 -0.71976 -0.70426 -0.69221 -0.67273 -0.65890 -0.63850 -0.60278 -0.58005 -0.56076 -0.53489 -0.52780 -0.51732 -0.51114 -0.50746 -0.47802 -0.45503 -0.44094 -0.43276 -0.42639 -0.41565 -0.40566 -0.39173 -0.38460 -0.38003 -0.37915 -0.37234 -0.36656 -0.35963 -0.35747 -0.35385 -0.33480 -0.33161 -0.32616 -0.32085 -0.31172 -0.30822 -0.30092 -0.29499 -0.28533 -0.28366 -0.28103 -0.27680 -0.27631 -0.27402 -0.27328 -0.27061 -0.25653 -0.21959 -0.21735 -0.19410 -0.03692 -0.02535 0.03300 0.07503 0.08233 0.08351 0.08642 0.09065 0.09169 0.09501 0.10167 0.10876 0.11765 0.12475 0.12878 0.13106 0.13331 0.13955 0.14503 0.15128 0.15194 0.15657 0.16124 0.16294 0.16946 0.17012 0.17341 0.17600 0.17875 0.18056 0.18481 0.18556 0.19230 0.19544 0.19725 0.20080 0.20533 0.21057 0.22105 0.22717 0.23493 0.23982 0.23995 0.24241 0.24806 0.25317 0.26674 0.27652 0.27987 0.28029 0.29163 0.29432 0.29812 0.30512 0.30552 0.30852 0.31199 0.31407 0.32051 0.32889 0.33363 0.33711 0.34201 0.35065 0.35722 0.36757 0.37131 0.37741 0.38054 0.38457 0.39024 0.39527 0.40035 0.40584 0.41527 0.42296 0.42427 0.44048 0.44518 0.45242 0.45781 0.47745 0.48738 0.49454 0.50296 0.50497 0.51333 0.52499 0.53866 0.53965 0.55216 0.56295 0.57494 0.58422 0.61769 0.63780 0.64836 0.66213 0.67107 0.70679 0.72919 0.74461 0.75407 0.78175 0.80392 0.84137 0.85150 0.86083 0.87465 0.88887 0.90439 0.91516 0.92617 0.93601 0.94988 0.96348 0.97279 0.97610 0.98148 0.99037 1.00305 1.01726 1.02149 1.02381 1.03229 1.04669 1.07725 1.08477 1.08612 1.09515 1.09920 1.11878 1.12442 1.13133 1.13195 1.15697 1.15845 1.16858 1.17468 1.17797 1.19007 1.20110 1.22249 1.24603 1.25665 1.30242 1.31062 1.34584 1.38615 1.44251 1.49063 1.55189 1.63246 1.79508 22.32757 22.47572 22.49397 22.54260 22.55192 22.56622 22.59408 22.59502 22.62487 22.64941 22.66361 22.67479 22.68240 22.69001 22.69367 22.70457 22.78820 41.47867 41.56106 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 47 O O 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 H H H H H H H H H H -0.301014 -0.443255 -0.387523 -0.381158 -0.364223 -0.372381 -0.392224 -0.353396 -0.569684 -0.356445 0.542655 -0.696364 -0.547948 -0.455343 0.354347 -0.198689 -0.394427 -0.272537 -0.337417 0.193529 0.195995 0.191911 0.192682 0.194321 0.191205 0.190116 0.189356 0.213406 0.207586 0.187622 0.187904 0.203778 0.207443 0.194934 0.194773 0.209748 0.215299 0.209642 0.247076 0.235498 0.224540 0.248141 0.226062 0.202447 0.212093 0.205431 0.354488 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 O O C C C C C C C C C C C C C C C C C -0.301014 -0.088767 0.002001 0.003435 0.021303 0.007091 0.028768 0.022129 -0.158462 0.033261 0.542655 -0.061676 -0.300872 -0.219845 0.354347 0.025851 -0.146285 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76.6355 89.7907 110.0231 119.4939 136.8440 144.5575 145.6477 158.7608 179.8294 227.3189 234.6710 248.0557 270.9612 318.8720 332.8927 356.6497 413.8425 440.4280 451.1349 465.2149 467.0801 472.2061 557.8687 594.9058 621.2475 697.5847 719.8233 724.0965 728.9553 737.1544 765.3599 794.6352 815.6019 847.6139 864.7050 879.3341 883.3322 887.8103 892.7264 942.4807 957.8809 973.1887 982.3602 990.2010 992.9349 998.0962 1014.5520 1036.6172 1049.2923 1051.4905 1068.1109 1070.0925 1079.8803 1081.8423 1089.6824 1104.8175 1120.1249 1162.8192 1172.0942 1183.8027 1189.5998 1209.1183 1213.4512 1214.2486 1244.4913 1247.8846 1254.4039 1273.7524 1281.1755 1282.5740 1286.6415 1294.6119 1296.9419 1307.1492 1313.8513 1332.7263 1335.1740 1348.6940 1354.7945 1355.9220 1360.9716 1383.7165 1387.7027 1390.6026 1435.8346 1455.9483 1459.5683 1459.7505 1459.9378 1463.9310 1464.9873 1469.5869 1475.4421 1476.6196 1481.4290 1482.9711 1486.6362 1488.5622 1602.7680 1607.1457 2948.6104 2949.6507 2950.6273 2954.2775 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