Gaussian 09 GINC-KIMIK2022 CBGUSER 000059490 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:20,21,19,16,17,15,12,13,6,7,18,14,9,11,5,10,8,4,3,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,7.3,8.3,14.3,16.3,19.1/rA:46OOO1NCCCCCC3C3C3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s8;s2s3s8;s9;s11;s11;s2;s14;s12;s13;s4s15;s16s17;s4;s4;s5;s6;s6;s7;s7;s9;s9;s1;s12;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3941.inp" -scrdir="/scratch/" chk=000059490.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000059490 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 8 29 10 14 10 18 20 21 6 7 8 22 7 23 24 25 26 9 10 11 27 28 12 13 16 30 17 31 15 32 33 18 34 35 19 36 19 37 38 39 40 41 42 43 44 45 46 1.4274 0.9724 1.3657 1.4309 1.2252 1.4579 1.464 1.464 1.5006 1.5006 1.5127 1.0838 1.5006 1.085 1.0813 1.0827 1.0835 1.5457 1.5275 1.5126 1.0993 1.0986 1.395 1.395 1.3949 1.0867 1.3948 1.0864 1.5228 1.0962 1.096 1.5253 1.0966 1.0958 1.395 1.0861 1.3947 1.0861 1.0985 1.0973 1.086 1.0959 1.0957 1.0962 1.0943 1.0964 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 18 18 20 6 6 7 7 8 5 5 7 7 23 5 5 6 6 25 1 1 1 5 5 9 8 8 8 11 11 27 2 2 3 9 9 12 11 11 16 11 11 17 2 2 2 15 15 32 14 14 14 18 18 34 12 12 19 13 13 19 4 4 4 15 15 38 16 16 17 4 4 4 41 41 42 4 4 4 44 44 45 1 2 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 29 14 20 21 21 8 22 8 22 22 23 24 23 24 24 25 26 25 26 26 5 9 10 9 10 10 11 27 28 27 28 28 3 8 8 12 13 13 16 30 30 17 31 31 15 32 33 32 33 33 18 34 35 34 35 35 19 36 36 19 37 37 15 38 39 38 39 39 17 40 40 41 42 43 42 43 43 44 45 46 45 46 46 108.6928 115.5992 110.627 110.6162 110.2778 119.2478 118.5521 119.243 116.3016 113.4956 117.1826 122.2574 117.4215 117.4805 112.7977 119.5526 117.6698 117.6472 117.6519 114.0066 107.8776 108.1981 107.3254 110.2053 111.3975 111.6669 114.9285 109.1926 110.4452 107.8605 108.8062 105.1231 125.4467 110.3885 124.1647 120.0115 120.0013 119.9872 120.0021 120.7363 119.2617 120.0045 120.8623 119.132 108.8627 109.6043 109.305 110.3478 109.5376 109.1667 111.5285 109.1344 108.0323 110.2551 110.2278 107.5507 120.0005 120.0069 119.9926 120.0064 119.9935 120.0001 110.3087 109.9361 111.4716 106.8691 111.8417 106.2211 119.9993 119.995 120.0056 110.6643 110.5884 112.1087 106.4495 108.4556 108.3735 111.7264 112.2665 110.2354 108.3978 105.985 107.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 14 14 10 10 10 20 20 20 21 21 21 18 18 18 21 21 21 18 18 18 20 20 20 8 8 22 22 8 8 22 22 6 6 6 7 7 7 22 22 22 23 23 24 24 1 1 1 5 5 5 10 10 10 1 1 5 5 9 9 8 8 27 27 28 28 9 9 13 13 9 9 12 12 11 11 30 30 11 11 31 31 2 2 2 32 32 32 33 33 33 14 14 14 34 34 34 35 35 35 12 12 36 36 13 13 37 37 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 10 10 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 9 10 3 8 15 32 33 15 38 39 15 38 39 41 42 43 41 42 43 44 45 46 44 45 46 23 24 23 24 25 26 25 26 1 9 10 1 9 10 1 9 10 25 26 25 26 11 27 28 11 27 28 11 27 28 2 3 2 3 2 3 12 13 12 13 12 13 16 30 16 30 17 31 17 31 19 36 19 36 19 37 19 37 18 34 35 18 34 35 18 34 35 4 38 39 4 38 39 4 38 39 17 40 17 40 16 40 16 40 -69.447 171.3401 50.698 -0.0067 -179.8692 179.9996 59.2194 -60.3876 156.0646 38.4593 -79.0556 -81.4383 160.9564 43.4414 -61.1589 -178.867 60.0662 176.1467 58.4387 -62.6282 61.7128 -60.3117 179.2831 -175.5866 62.3889 -58.0162 -143.6071 3.449 1.971 149.0271 -2.0909 143.5352 -143.9409 1.6852 -7.4044 110.5248 -124.9507 62.5213 -179.5496 -55.025 -154.6238 -36.6947 87.8298 142.952 0.4887 3.3195 -139.1438 -57.9046 63.4212 178.5458 -175.6361 -54.3102 60.8143 59.9943 -178.6798 -63.5552 -178.0125 2.1229 -60.1327 120.0028 63.5662 -116.2983 90.0028 -89.9699 -32.0462 147.981 -145.5805 34.4467 -179.9771 0.0135 -0.0043 179.9863 179.9847 -0.4196 0.012 179.6076 -0.0034 179.9997 -179.9942 0.009 -0.0118 179.912 -179.6145 0.3094 -60.6365 177.3043 60.6492 59.6859 -62.3733 -179.0284 179.8955 57.8362 -58.8189 -179.1009 -59.6194 56.2309 -57.6904 61.7912 177.6415 60.8991 -179.6194 -63.7691 0.0036 -179.9814 -179.9996 0.0154 0.004 179.989 -179.9198 0.0652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15576 NPrTT= 78331 LenC2= 13736 LenP2D= 42846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.62D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00352 0.00431 0.00463 0.00510 0.00621 0.00804 0.00848 0.00879 0.00940 0.01525 0.01649 0.01960 0.02145 0.02155 0.02156 0.02157 0.02157 0.02158 0.02161 0.02186 0.02267 0.02348 0.02492 0.03132 0.03191 0.03607 0.03619 0.03952 0.04030 0.04221 0.04741 0.04925 0.05268 0.05394 0.05460 0.05571 0.05970 0.06683 0.07057 0.07070 0.07487 0.07512 0.08410 0.08630 0.09382 0.09470 0.10101 0.10394 0.10948 0.11283 0.12305 0.12800 0.12973 0.13721 0.14872 0.15614 0.15848 0.15966 0.15992 0.16000 0.16000 0.16000 0.16003 0.16004 0.16010 0.16019 0.16051 0.16329 0.16431 0.17457 0.17695 0.17834 0.18139 0.21888 0.21999 0.22010 0.22081 0.22312 0.23015 0.23419 0.24883 0.25127 0.25694 0.26399 0.27114 0.28038 0.28893 0.29894 0.30286 0.30481 0.31001 0.32321 0.33099 0.33754 0.33834 0.33875 0.33897 0.34079 0.34099 0.34103 0.34127 0.34140 0.34150 0.34167 0.34203 0.34302 0.34541 0.35245 0.35267 0.35272 0.35278 0.35374 0.35521 0.35580 0.35620 0.35678 0.35866 0.36403 0.36542 0.37449 0.38358 0.42195 0.42341 0.42543 0.46277 0.46485 0.46501 0.47014 0.50602 0.52676 0.91162 RFO step: Lambda=-8.16604382D-08. 1 2 3 0.00223694 0.00000239 0.00000000 0.00000129 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.76652 1.88658 2.60158 2.84062 2.37671 2.80190 2.79407 2.79343 2.89580 2.89508 2.90685 2.07030 2.90593 2.06725 2.06606 2.06598 2.06665 2.95433 2.91387 2.87298 2.08951 2.08825 2.68342 2.68173 2.66937 2.06897 2.67142 2.07365 2.88415 2.08913 2.08720 2.91579 2.09286 2.08900 2.67358 2.07138 2.67157 2.07173 2.09429 2.11864 2.07107 2.08756 2.08742 2.11705 2.08442 2.11778 2.08706 1.87201 2.02820 1.94714 1.97630 1.94516 2.08440 2.04522 2.10702 2.03922 1.97080 2.06217 2.03878 2.07441 2.02745 2.01779 2.04781 2.05937 2.02981 2.07437 2.01252 1.91374 1.90799 1.87361 1.92081 1.90686 1.94017 2.00127 1.83708 1.88176 1.93410 1.92377 1.88023 2.16597 1.97147 2.14568 2.10878 2.10541 2.06899 2.10595 2.07494 2.10228 2.11035 2.08138 2.09144 1.87422 1.87941 1.88148 1.96769 1.96143 1.89589 1.97497 1.88700 1.89755 1.88831 1.93996 1.87258 2.09985 2.09068 2.09265 2.09539 2.09349 2.09429 1.96754 1.87415 1.95185 1.89107 1.90803 1.86722 2.08583 2.09887 2.09848 1.91505 1.91334 1.97950 1.88445 1.88564 1.88327 1.92964 1.97338 1.90795 1.88704 1.87737 1.88554 -2.07957 2.09644 -0.00994 0.01401 -3.13967 -3.13594 1.02378 -1.01877 2.89828 0.81676 -1.22656 -1.17367 3.02799 0.98467 -1.00008 -3.06679 1.11029 3.05500 0.98829 -1.11782 1.05983 -1.05869 3.12337 -3.01108 1.15358 -0.94754 -2.45255 0.07933 0.03283 2.56471 -0.04371 2.48797 -2.55594 -0.02426 -0.60636 1.49302 -2.65530 0.63057 2.72995 -1.41837 -3.11782 -1.01844 1.11642 2.52328 -0.00324 -0.00994 -2.53646 -1.12834 1.00174 3.00511 3.05200 -1.10111 0.90226 0.93695 3.06703 -1.21279 3.11199 -0.04153 -1.09712 2.03254 1.02609 -2.12744 1.26838 -1.86994 -0.80805 2.33681 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-0.00012 -0.00014 -0.00016 -0.00005 0.00005 0.00000 0.00005 -0.00005 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00000 -0.00012 0.00010 -0.00005 0.00007 0.00006 -0.00003 -0.00002 -0.00004 -0.00003 0.00007 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00008 0.00002 0.00008 -0.00012 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00005 0.00004 0.00006 -0.00002 -0.00001 -0.00003 0.00082 0.00095 0.00070 0.00053 0.00062 -0.00195 -0.00206 -0.00207 0.00057 0.00042 0.00040 0.00088 0.00073 0.00071 0.00049 0.00050 0.00047 0.00026 0.00027 0.00024 0.00022 0.00025 0.00022 0.00051 0.00055 0.00051 0.00011 0.00026 -0.00017 -0.00002 0.00010 0.00021 -0.00003 0.00008 -0.00134 -0.00148 -0.00145 -0.00131 -0.00145 -0.00142 -0.00114 -0.00127 -0.00124 -0.00022 -0.00005 -0.00014 0.00002 0.00030 0.00034 0.00028 0.00043 0.00047 0.00040 0.00058 0.00062 0.00056 0.00051 0.00059 0.00047 0.00055 0.00038 0.00047 -0.00130 -0.00151 -0.00149 -0.00170 -0.00112 -0.00133 -0.00015 -0.00018 0.00005 0.00002 0.00015 0.00020 -0.00005 0.00000 -0.00002 -0.00007 0.00001 -0.00004 0.00002 0.00000 -0.00004 -0.00005 0.00025 0.00029 0.00024 0.00030 0.00034 0.00029 0.00043 0.00047 0.00042 0.00177 0.00191 0.00185 0.00173 0.00188 0.00182 0.00177 0.00192 0.00185 -0.00002 -0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 0.00004 2.76652 1.88661 2.60143 2.84080 2.37678 2.80183 2.79399 2.79339 2.89578 2.89496 2.90709 2.07031 2.90605 2.06726 2.06611 2.06599 2.06668 2.95395 2.91398 2.87315 2.08954 2.08830 2.68343 2.68174 2.66941 2.06897 2.67146 2.07366 2.88418 2.08912 2.08721 2.91585 2.09288 2.08903 2.67361 2.07140 2.67160 2.07174 2.09431 2.11869 2.07108 2.08759 2.08744 2.11709 2.08445 2.11783 2.08708 1.87198 2.02822 1.94726 1.97630 1.94531 2.08420 2.04532 2.10709 2.03931 1.97073 2.06224 2.03879 2.07439 2.02741 2.01780 2.04792 2.05939 2.02974 2.07440 2.01246 1.91369 1.90793 1.87380 1.92077 1.90669 1.94031 2.00143 1.83721 1.88190 1.93398 1.92363 1.88007 2.16591 1.97152 2.14568 2.10883 2.10535 2.06900 2.10593 2.07492 2.10232 2.11037 2.08139 2.09140 1.87421 1.87941 1.88136 1.96779 1.96138 1.89595 1.97503 1.88697 1.89753 1.88827 1.93993 1.87265 2.09988 2.09066 2.09264 2.09537 2.09349 2.09431 1.96752 1.87423 1.95187 1.89115 1.90791 1.86719 2.08582 2.09887 2.09848 1.91503 1.91335 1.97954 1.88444 1.88561 1.88327 1.92959 1.97342 1.90802 1.88702 1.87736 1.88550 -2.07875 2.09739 -0.00923 0.01455 -3.13906 -3.13788 1.02173 -1.02084 2.89885 0.81718 -1.22616 -1.17280 3.02872 0.98538 -0.99959 -3.06629 1.11075 3.05526 0.98856 -1.11758 1.06005 -1.05844 3.12358 -3.01057 1.15413 -0.94703 -2.45243 0.07960 0.03266 2.56469 -0.04360 2.48818 -2.55596 -0.02418 -0.60771 1.49154 -2.65675 0.62926 2.72850 -1.41979 -3.11896 -1.01971 1.11518 2.52306 -0.00329 -0.01009 -2.53644 -1.12803 1.00208 3.00539 3.05243 -1.10065 0.90266 0.93753 3.06765 -1.21223 3.11250 -0.04094 -1.09665 2.03309 1.02647 -2.12697 1.26708 -1.87145 -0.80954 2.33512 -2.88890 0.25576 -3.13733 -0.00220 0.00126 3.13639 3.13947 -0.00908 0.00087 3.13550 -0.00206 -3.14080 -3.13709 0.00735 -0.00222 3.13331 -3.13681 -0.00128 -1.14867 3.04336 1.01570 0.91865 -1.17250 3.08303 3.06850 0.97735 -1.05030 -2.95959 -0.88777 1.14127 -0.86918 1.20264 -3.05151 1.18259 -3.02877 -0.99973 0.00070 -3.13651 3.13944 0.00223 0.00142 3.13863 -3.13411 0.00309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.009778 0.002237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.498085e-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 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 8 29 10 14 10 18 20 21 6 7 8 22 7 23 24 25 26 9 10 11 27 28 12 13 16 30 17 31 15 32 33 18 34 35 19 36 19 37 38 39 40 41 42 43 44 45 46 1.464 0.9983 1.3767 1.5032 1.2577 1.4827 1.4786 1.4782 1.5324 1.532 1.5382 1.0956 1.5378 1.0939 1.0933 1.0933 1.0936 1.5634 1.542 1.5203 1.1057 1.1051 1.42 1.4191 1.4126 1.0949 1.4137 1.0973 1.5262 1.1055 1.1045 1.543 1.1075 1.1054 1.4148 1.0961 1.4137 1.0963 1.1083 1.1211 1.096 1.1047 1.1046 1.1203 1.103 1.1207 1.1044 -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 = -0.0001|-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 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 8 10 18 18 20 6 6 7 7 8 5 5 7 7 23 5 5 6 6 25 1 1 1 5 5 9 8 8 8 11 11 27 2 2 3 9 9 12 11 11 16 11 11 17 2 2 2 15 15 32 14 14 14 18 18 34 12 12 19 13 13 19 4 4 4 15 15 38 16 16 17 4 4 4 41 41 42 4 4 4 44 44 45 1 2 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 29 14 20 21 21 8 22 8 22 22 23 24 23 24 24 25 26 25 26 26 5 9 10 9 10 10 11 27 28 27 28 28 3 8 8 12 13 13 16 30 30 17 31 31 15 32 33 32 33 33 18 34 35 34 35 35 19 36 36 19 37 37 15 38 39 38 39 39 17 40 40 41 42 43 42 43 43 44 45 46 45 46 46 107.2585 116.2074 111.5627 113.2335 111.4494 119.4274 117.1825 120.7236 116.8386 112.9184 118.1539 116.8133 118.855 116.1643 115.6109 117.3307 117.9932 116.2993 118.8524 115.309 109.6491 109.3199 107.35 110.0545 109.2551 111.1635 114.6646 105.2569 107.8169 110.8156 110.224 107.7292 124.1009 112.957 122.9383 120.8243 120.6309 118.5446 120.6623 118.8851 120.4516 120.9141 119.254 119.8306 107.3851 107.6823 107.801 112.7403 112.3816 108.6262 113.1574 108.1173 108.7217 108.1923 111.1517 107.2911 120.3128 119.787 119.9 120.0569 119.948 119.9943 112.7318 107.3808 111.8329 108.3505 109.3222 106.9839 119.5092 120.2563 120.234 109.7244 109.6261 113.4167 107.971 108.0392 107.9036 110.5604 113.0665 109.3176 108.1196 107.5654 108.0332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 14 14 10 10 10 20 20 20 21 21 21 18 18 18 21 21 21 18 18 18 20 20 20 8 8 22 22 8 8 22 22 6 6 6 7 7 7 22 22 22 23 23 24 24 1 1 1 5 5 5 10 10 10 1 1 5 5 9 9 8 8 27 27 28 28 9 9 13 13 9 9 12 12 11 11 30 30 11 11 31 31 2 2 2 32 32 32 33 33 33 14 14 14 34 34 34 35 35 35 12 12 36 36 13 13 37 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 8 8 8 10 10 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 5 9 10 3 8 15 32 33 15 38 39 15 38 39 41 42 43 41 42 43 44 45 46 44 45 46 23 24 23 24 25 26 25 26 1 9 10 1 9 10 1 9 10 25 26 25 26 11 27 28 11 27 28 11 27 28 2 3 2 3 2 3 12 13 12 13 12 13 16 30 16 30 17 31 17 31 19 36 19 36 19 37 19 37 18 34 35 18 34 35 18 34 35 4 38 39 4 38 39 4 38 39 17 40 17 40 16 40 16 -119.1509 120.1172 -0.5694 0.8029 -179.8901 -179.6759 58.6586 -58.371 166.0594 46.7967 -70.2768 -67.2464 173.4909 56.4173 -57.3005 -175.7142 63.6148 175.0385 56.6248 -64.0462 60.724 -60.6587 178.9557 -172.522 66.0953 -54.2903 -140.5205 4.5454 1.881 146.947 -2.5042 142.5502 -146.4443 -1.3899 -34.742 85.5438 -152.1377 36.129 156.4148 -81.2667 -178.6379 -58.3521 63.9664 144.5731 -0.1855 -0.5697 -145.3283 -64.6489 57.3953 172.1799 174.8666 -63.0891 51.6955 53.6834 175.7276 -69.4878 178.3042 -2.3796 -62.8604 116.4559 58.7904 -121.8934 72.673 -107.1397 -46.2977 133.8896 -165.4575 14.7299 -179.7471 -0.1157 0.0694 179.7008 179.8699 -0.5322 0.053 179.6509 -0.1172 -179.9505 -179.7428 0.4239 -0.1283 179.5254 -179.7239 -0.0702 -65.8287 174.3548 58.1816 52.6175 -67.1989 176.6278 175.7875 55.971 -60.2022 -169.6734 -50.975 65.2837 -49.8998 68.7985 -174.9427 67.6562 -173.6454 -57.3867 0.0414 -179.7069 179.8745 0.1262 0.0801 179.8285 -179.5734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:20,21,19,16,17,15,12,13,6,7,18,14,9,11,5,10,8,4,3,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,7.3,8.3,14.3,16.3,19.1/rA:46OOO1NCCCCCC3C3C3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s8;s2s3s8;s9;s11;s11;s2;s14;s12;s13;s4s15;s16s17;s4;s4;s5;s6;s6;s7;s7;s9;s9;s1;s12;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.588750 0.000000 2.663891 2.303677 0.000000 7.649764 4.241273 6.301032 0.000000 2.377252 2.890595 3.478161 6.472379 0.000000 2.690028 4.307744 4.402024 7.924738 1.500631 0.000000 3.020256 3.501373 3.706975 7.149600 1.500618 1.500629 0.000000 1.427393 2.377380 2.436419 6.297015 1.512679 2.599665 2.599589 0.000000 2.409308 2.947952 3.484888 6.052027 2.508496 3.588494 3.917084 1.545710 0.000000 2.381026 1.365710 1.225160 5.561706 2.511459 3.705158 3.075591 1.527494 2.542816 0.000000 2.942046 3.619078 3.636254 6.458961 3.886006 4.873451 5.166111 2.578422 1.512640 3.081639 0.000000 3.193300 4.883940 4.425423 7.837723 4.680284 5.334395 5.885954 3.408029 2.518955 4.106866 1.395039 0.000000 3.967916 3.522559 3.722014 5.718833 4.735342 5.922502 5.932776 3.407584 2.518799 3.304861 1.395005 2.416093 0.000000 4.747038 1.430910 2.710308 3.802365 4.224081 5.566944 4.543523 3.706953 4.269972 2.366725 4.654564 5.909897 4.191482 0.000000 5.985592 2.403239 4.208365 2.448551 5.011956 6.411932 5.380831 4.764287 5.070329 3.668823 5.557542 6.911011 4.978652 1.522849 0.000000 4.338899 5.823732 5.155208 8.492587 6.002330 6.669543 7.148797 4.641360 3.802178 5.065547 2.416141 1.394852 2.789741 6.639999 7.650804 0.000000 4.936942 4.740510 4.565792 6.587909 6.045365 7.148626 7.187425 4.641059 3.802054 4.440319 2.416112 2.789759 1.394816 5.170383 5.963338 2.415942 0.000000 6.300864 2.905240 4.884097 1.457885 5.369201 6.855097 6.094699 4.998872 4.826072 4.173782 5.167859 6.550391 4.433786 2.519960 1.525258 7.215031 5.367383 0.000000 5.090651 5.764150 5.216067 7.944069 6.583993 7.470405 7.720947 5.148288 4.302552 5.204313 2.789912 2.416066 2.415892 6.323935 7.241116 1.394973 1.394726 6.708682 0.000000 8.433123 5.248477 7.195523 1.463970 7.443717 8.918176 8.296529 7.115083 6.588416 6.472984 6.764775 8.075099 5.873068 4.884723 3.710939 8.566159 6.531921 2.402580 7.880809 0.000000 7.804937 4.563241 6.814835 1.464032 6.235901 7.591775 6.874104 6.388709 6.162731 5.904756 6.859773 8.234334 6.378465 4.436566 3.099037 9.065029 7.419994 2.402475 8.706302 2.402544 0.000000 3.309315 2.931360 4.157903 5.850961 1.083766 2.231833 2.206271 2.184016 2.631259 3.027156 4.117616 5.062440 4.851434 4.260409 4.727991 6.393693 6.227950 4.907413 6.889047 6.798060 5.440420 0.000000 3.680901 5.071681 5.436781 8.324119 2.217378 1.085014 2.220096 3.493803 4.219707 4.650089 5.591391 6.030460 6.676550 6.347429 7.018730 7.401177 7.936418 7.384723 8.251558 9.305244 7.811527 2.514540 0.000000 2.356463 4.863249 4.456161 8.721413 2.270054 1.081291 2.217788 2.846616 3.845552 3.989829 4.902001 5.098982 6.048527 6.094366 7.107382 6.365671 7.148884 7.558756 7.285330 9.667937 8.500955 3.157994 1.804339 0.000000 2.909811 3.578404 3.183164 7.483834 2.242073 2.220825 1.082728 2.799549 4.302481 2.912886 5.329036 5.980989 6.011989 4.415042 5.460337 7.133566 7.159631 6.338046 7.657172 8.654692 7.382072 3.104045 3.096061 2.502620 0.000000 4.085291 3.905667 4.489596 7.064282 2.221721 2.221529 1.083541 3.496137 4.685837 3.810310 6.016677 6.834705 6.695208 4.802843 5.388921 8.114576 7.997465 6.179844 8.629588 8.298179 6.619128 2.484191 2.503200 3.081634 1.816854 0.000000 2.681954 3.926140 4.397325 6.857424 2.697446 3.412624 4.138856 2.171385 1.099309 3.485121 2.125220 2.627053 3.344655 5.299661 6.029118 3.994289 4.498780 5.732640 4.756413 7.345183 6.803941 2.766125 3.842971 3.601094 4.665297 4.894270 0.000000 3.366190 2.689228 3.927540 5.119062 2.767978 4.055111 4.194635 2.186919 1.098640 2.826763 2.136947 3.345228 2.654185 3.960813 4.452370 4.504461 4.017985 4.008116 4.771471 5.626268 5.152967 2.466206 4.543896 4.547210 4.709461 4.756205 1.745187 0.000000 0.972355 3.741276 2.444100 7.952548 2.616262 2.716956 2.742714 1.967886 3.258051 2.467079 3.788606 4.056947 4.657930 4.738130 6.060468 5.089736 5.580624 6.598683 5.766135 8.849185 8.119008 3.661620 3.783196 2.298393 2.313775 3.811736 3.597952 4.112332 0.000000 2.991060 5.359438 4.835492 8.534738 4.531657 4.895624 5.689543 3.470958 2.732983 4.479066 2.162569 1.086714 3.405843 6.516187 7.542351 2.146720 3.876407 7.263535 3.395849 8.852148 8.785586 4.985396 5.508769 4.530794 5.837963 6.661819 2.446500 3.683074 3.875294 0.000000 4.346184 2.886049 3.633711 4.644360 4.636762 5.986026 5.780765 3.474925 2.734824 3.080973 2.163587 3.406357 1.086383 3.393583 3.988492 3.876021 2.145021 3.356994 3.394429 4.849643 5.364661 4.598766 6.711621 6.282899 5.900390 6.408816 3.693376 2.483809 4.941809 4.313136 0.000000 4.926950 2.074084 2.676336 4.108568 4.879056 6.214027 5.312842 4.048200 4.437736 2.643480 4.453343 5.640188 3.739004 1.096229 2.163733 6.159320 4.484130 2.769012 5.664329 4.940793 5.012983 5.002845 7.066435 6.608758 5.085045 5.713387 5.526977 4.224873 4.966193 6.378687 2.982406 0.000000 4.914808 2.070144 2.688308 4.595739 4.407539 5.574474 4.357986 4.049456 4.927090 2.647264 5.388327 6.548678 5.056678 1.095951 2.153245 7.298578 5.996330 3.465370 7.057217 5.786451 5.126407 4.592840 6.386645 6.064105 4.039501 4.545014 5.910460 4.755845 4.685818 7.066584 4.368601 1.786538 0.000000 6.863478 3.347877 4.812704 2.690110 6.011146 7.369115 6.244615 5.724478 6.083547 4.494402 6.447817 7.773703 5.738315 2.148610 1.096649 8.404568 6.567855 2.164997 7.873310 3.875493 3.547224 5.781309 8.002309 8.033804 6.209591 6.209875 7.074011 5.503433 6.857323 8.458564 4.742658 2.503127 2.461322 0.000000 6.104810 2.634417 4.595334 2.714385 4.739817 6.057638 4.958304 4.832583 5.258867 3.921907 6.010324 7.362940 5.643287 2.133761 1.095789 8.247411 6.756860 2.164006 7.983749 4.137497 2.824552 4.345284 6.546105 6.863220 5.156630 4.765741 6.106644 4.600496 6.134411 7.870429 4.696383 3.052182 2.450427 1.768653 0.000000 4.923037 6.819001 5.978203 9.574940 6.747989 7.235778 7.842796 5.442311 4.671730 5.967179 3.400386 2.154141 3.875795 7.656625 8.711059 1.086054 3.400068 8.299331 2.154099 9.629473 10.126056 7.200150 7.934782 6.801913 7.799911 8.845410 4.692670 5.445829 5.635121 2.469187 4.962065 7.174464 8.262101 9.461822 9.290432 0.000000 5.840174 5.113564 5.055287 6.370914 6.816106 8.008350 7.905641 5.442101 4.671465 5.004126 3.400316 3.875874 2.154018 5.268590 5.918145 3.400215 1.086115 5.246818 2.154007 6.172080 7.368779 6.936913 8.806974 8.068231 7.842751 8.653872 5.444223 4.720222 6.409208 4.962517 2.466663 4.445929 6.121784 6.373251 6.821749 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2.541572 3.409799 3.949536 1.563365 0.000000 2.422231 1.376697 1.257700 5.730052 2.511611 3.895339 3.358127 1.541955 2.561711 0.000000 3.062171 3.482493 3.682809 6.358359 3.924374 4.810938 5.228178 2.595991 1.520314 3.034892 0.000000 3.103116 4.600952 4.116014 7.671091 4.707402 5.325500 5.784525 3.299311 2.557377 3.826301 1.420002 0.000000 4.298634 3.531118 4.154820 5.409543 4.837323 5.929151 6.214988 3.594093 2.554159 3.538587 1.419108 2.440514 0.000000 4.867489 1.503192 2.762856 3.871999 4.342437 5.863605 5.124049 3.826817 4.367953 2.445956 4.569079 5.601508 4.276731 0.000000 6.095516 2.441300 4.254455 2.519371 5.123866 6.632751 6.002009 4.862804 5.127147 3.719621 5.400737 6.609227 4.857976 1.526227 0.000000 4.342576 5.514149 4.892885 8.123427 6.053440 6.727207 7.108981 4.588425 3.857000 4.822794 2.461225 1.412568 2.818665 6.259183 7.244388 0.000000 5.267709 4.661539 4.929581 6.033279 6.157832 7.217310 7.466543 4.808165 3.857693 4.601403 2.464466 2.824126 1.413654 5.110205 5.693215 2.443502 0.000000 6.480250 3.011870 4.979801 1.482702 5.606164 7.078447 6.759174 5.185893 4.973220 4.286107 5.034351 6.322682 4.183627 2.561702 1.542971 6.832085 4.919982 0.000000 5.289713 5.545557 5.260864 7.404578 6.679122 7.564095 7.860036 5.219040 4.371122 5.156428 2.850816 2.452422 2.449292 6.050475 6.849368 1.414799 1.413735 6.232964 0.000000 8.613159 5.378696 7.313230 1.478559 7.723857 9.097589 8.990280 7.311496 6.728226 6.600874 6.588967 7.851789 5.442232 4.975876 3.819854 8.127583 5.831595 2.448661 7.230772 0.000000 8.299064 4.845254 7.058269 1.478218 6.812137 8.123761 7.865661 6.874779 6.632475 6.215025 7.020930 8.406343 6.259825 4.524519 3.075974 9.039832 7.087249 2.472396 8.460316 2.443306 0.000000 3.426130 2.720975 3.945396 6.056253 1.095553 2.254397 2.250068 2.208830 2.806186 2.822309 4.214334 5.241100 4.869286 4.064878 4.536857 6.544143 6.252573 4.961971 6.980674 6.983075 5.881488 0.000000 3.952331 5.129585 5.651911 8.507310 2.264259 1.093943 2.277069 3.547439 4.041373 4.763904 5.516434 6.125252 6.560097 6.510748 7.082056 7.537567 7.897368 7.461076 8.327406 9.333864 8.199948 2.549253 0.000000 2.545202 5.017551 4.835586 8.939910 2.248336 1.093310 2.245591 2.806516 3.441425 4.199384 4.664934 4.895537 5.938080 6.416967 7.321040 6.275673 7.121934 7.691749 7.269837 9.691969 8.931156 3.142742 1.850950 0.000000 2.620984 4.269114 3.589571 8.505863 2.253943 2.247139 1.093268 2.842044 4.287366 3.370134 5.355349 5.689598 6.405715 5.294803 6.380876 6.936278 7.538348 7.216832 7.773810 9.535141 8.552583 3.142444 3.148308 2.504246 0.000000 3.996336 4.360279 4.580388 8.022125 2.261825 2.276781 1.093623 3.567110 4.797216 4.013154 6.121466 6.789760 6.989812 5.353113 6.056302 8.105591 8.276748 6.940749 8.775668 9.153722 7.760841 2.540075 2.593416 3.149067 1.847566 0.000000 2.632069 3.977281 4.404458 7.202629 2.739277 3.084730 4.018218 2.139277 1.105720 3.475352 2.174564 2.790665 3.355475 5.422924 6.148793 4.153054 4.554373 5.972033 4.877315 7.603771 7.448464 3.128317 3.601756 2.904030 4.391887 4.913335 0.000000 3.404048 2.726764 4.026021 5.433547 2.685164 3.703281 4.212898 2.173125 1.105057 2.856044 2.166576 3.453500 2.647582 4.106302 4.551985 4.619191 4.054038 4.253308 4.863725 5.888346 5.671619 2.491981 4.112756 4.005324 4.762688 4.867816 1.785481 0.000000 0.998335 3.648615 2.053980 7.947528 3.088645 3.705007 3.379121 2.001784 3.111848 2.279748 3.384245 3.308724 4.457452 4.605058 5.977805 4.332232 5.266385 6.482911 5.217267 8.694418 8.455418 4.000005 4.785277 3.422216 2.829832 4.358773 3.488861 4.003718 0.000000 2.618036 5.016865 4.279937 8.470599 4.502189 4.835753 5.387555 3.221988 2.749866 4.041819 2.171891 1.094852 3.429891 6.133893 7.228247 2.182125 3.918955 7.092521 3.446542 8.751472 9.098226 5.212784 5.665822 4.222722 5.205862 6.450083 2.651065 3.798040 2.947378 0.000000 4.759697 3.132549 4.359222 4.390527 4.750400 5.961778 6.190677 3.751037 2.752429 3.559697 2.177149 3.434873 1.097329 3.807264 4.085022 3.915985 2.178496 3.234250 3.442249 4.441834 5.190142 4.537364 6.479604 6.162217 6.528400 6.829459 3.636716 2.394311 4.962825 4.335102 0.000000 4.987471 2.119262 2.707548 4.139650 4.966335 6.463803 5.799958 4.129878 4.522464 2.696163 4.351508 5.240307 3.893831 1.105519 2.203631 5.672917 4.461553 2.801999 5.334156 5.013002 5.081193 4.835098 7.199969 6.869089 5.833973 6.170694 5.616782 4.408657 4.598369 5.883081 3.587589 0.000000 5.002714 2.120055 2.695334 4.699447 4.477693 5.926823 4.931004 4.131432 4.995522 2.695544 5.312471 6.217620 5.205391 1.104497 2.198415 6.914995 6.023748 3.530758 6.833682 5.914443 5.208740 4.301428 6.609352 6.507953 4.982371 5.042115 5.988557 4.846729 4.623569 6.616207 4.834971 1.795012 0.000000 6.978801 3.398877 4.871054 2.680192 6.112884 7.619122 6.866301 5.831789 6.166765 4.561351 6.331073 7.470909 5.700743 2.146428 1.107495 7.989442 6.366200 2.162019 7.500224 3.988780 3.336261 5.559403 8.087623 8.308867 7.168254 6.854082 7.209101 5.637519 6.750401 8.119627 4.963764 2.568329 2.489442 0.000000 6.208313 2.645767 4.631171 2.860997 4.821457 6.255796 5.600187 4.901945 5.261094 3.949123 5.821471 7.082926 5.453022 2.152779 1.105450 7.877946 6.453246 2.198574 7.607948 4.268729 2.850126 4.085246 6.575114 7.067536 6.113006 5.485380 6.183830 4.589732 6.199931 7.593203 4.634940 3.097670 2.524649 1.782230 0.000000 4.823682 6.454576 5.551461 9.196492 6.785901 7.309150 7.708144 5.336926 4.732111 5.631300 3.451109 2.176057 3.914788 7.182708 8.246604 1.096130 3.437661 7.894380 2.179281 9.194471 10.126794 7.383423 8.149047 6.725117 7.423801 8.746008 4.882269 5.583685 4.754864 2.512003 5.012106 6.565070 7.756552 8.961995 8.883617 0.000000 6.251825 5.122789 5.611270 5.652967 6.950523 8.097147 8.287608 5.670608 4.732016 5.292929 3.454550 3.920412 2.178919 5.327531 5.686246 3.438630 1.096312 4.729175 2.179490 5.247525 6.822373 6.918780 8.732676 8.085576 8.403614 9.026623 5.480168 4.737637 6.210595 5.015237 2.506802 4.614712 6.299755 6.237108 6.528326 4.345874 0.000000 6.529751 3.311893 4.892008 2.099606 6.067680 7.552238 7.245184 5.374993 5.084820 4.383018 4.814257 5.979483 3.774888 2.725295 2.164646 6.276823 4.230370 1.108251 5.523920 2.564060 3.400522 5.581072 8.044457 8.041545 7.576231 7.550210 6.128725 4.528349 6.430987 6.848671 2.962083 2.503830 3.741099 2.533780 3.093968 7.313318 3.905996 0.000000 5.889010 2.705903 4.841547 2.166052 4.909249 6.310594 6.198187 4.530602 4.110809 3.931068 4.303568 5.672285 3.553762 2.857940 2.186887 6.311003 4.503920 1.121137 5.826179 2.824279 2.743810 4.230448 6.633360 6.903376 6.743238 6.449083 5.038657 3.277650 6.046830 6.403610 2.519529 3.186432 3.878881 3.090339 2.521037 7.395723 4.465142 1.791939 0.000000 6.282330 6.500845 6.120065 8.044478 7.757253 8.639534 8.908594 6.281258 5.467079 6.133151 3.946771 3.445906 3.443705 6.856672 7.621931 2.182968 2.181771 6.956348 1.095961 7.748387 9.191952 8.060443 9.414329 8.314226 8.774001 9.826366 5.952612 5.938939 6.133707 4.353482 4.348797 6.039067 7.626723 8.175316 8.453460 2.513430 2.513652 6.138718 6.649415 0.000000 8.623342 5.504018 7.182799 2.123433 8.038260 9.451635 9.310522 7.426164 6.835010 6.614615 6.460422 7.610709 5.196755 4.976562 4.029845 7.708692 5.337675 2.678768 6.689055 1.104688 3.397987 7.414871 9.796896 9.958868 9.748300 9.563239 7.762013 6.126728 8.611825 8.577000 4.322674 4.770928 5.933631 4.090820 4.716233 8.737758 4.619567 2.312725 3.187625 7.088370 0.000000 9.677609 6.374622 8.342677 2.122136 8.677294 10.031907 9.910596 8.351657 7.779500 7.635880 7.678275 8.944618 6.528298 5.897606 4.618885 9.201884 6.874805 3.402793 8.267583 1.104617 2.667060 7.877427 10.205276 10.671513 10.492569 10.000250 8.627308 6.899549 9.764306 9.844449 5.526489 5.977151 6.765024 4.626086 4.957761 10.263691 6.229323 3.580400 3.828288 8.735601 1.787037 0.000000 8.351736 5.395583 7.392535 2.181231 7.439139 8.719753 8.799312 7.041253 6.258819 6.555400 6.143070 7.423007 5.022206 5.301708 4.279692 7.740274 5.478467 2.791565 6.885973 1.120294 2.790108 6.691961 8.892680 9.273294 9.402354 9.020818 7.032688 5.368665 8.546980 8.310153 4.000772 5.369085 6.312126 4.692381 4.629773 8.815092 4.951822 2.962356 2.709682 7.447987 1.800519 1.798914 0.000000 8.120671 4.612973 6.769911 2.132382 6.504118 7.813350 7.386303 6.713738 6.718760 5.978650 7.249753 8.619344 6.640847 4.203147 2.748388 9.343559 7.557042 2.748022 8.876716 3.401306 1.103026 5.566552 7.892550 8.688615 8.062748 7.162484 7.544585 5.809256 8.236154 9.226543 5.621695 4.928910 4.685413 2.928733 2.224059 10.411101 7.395594 3.765525 3.103337 9.655923 4.231874 3.647878 3.823561 0.000000 7.962799 4.776691 7.082503 2.176963 6.355877 7.561654 7.493198 6.508682 6.117061 6.094653 6.620688 8.034938 5.953273 4.807598 3.535680 8.755497 6.894236 2.793504 8.259800 2.801543 1.120679 5.376222 7.539842 8.363139 8.267766 7.420599 6.820715 5.078942 8.246656 8.680887 4.868007 5.410783 5.558018 4.074604 3.190459 9.847471 6.719692 3.756737 2.593095 9.052134 3.819402 3.133370 2.685600 1.800408 0.000000 9.400256 5.940358 8.128657 2.117786 7.886997 9.167735 8.921585 7.973989 7.686524 7.311503 8.033540 9.415615 7.199215 5.537447 4.046638 9.991953 7.937166 3.417541 9.332200 2.643932 1.104427 6.932128 9.190287 9.990691 9.626646 8.769123 8.479083 6.704744 9.555208 10.138084 6.119295 6.040964 6.182154 4.105029 3.839090 11.081817 7.568414 4.207853 3.759486 10.005474 3.641102 2.387111 3.078717 1.780933 1.800553 0.000000 0.3279933 0.2071436 0.1487490 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= 250 250 251 251 252 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 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= 15576 NPrTT= 78331 LenC2= 13710 LenP2D= 42567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.00D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -941.461363620417 -941.499869835779 -0.038506215362 -941.776460103442 -0.276590267663 -941.623229734515 0.153230368927 -941.900010123695 -0.276780389181 -941.915134989128 -0.015124865433 -941.915977294139 -0.000842305010 -941.916071948520 -0.000094654381 -941.916077129874 -0.000005181354 -941.916007864095 0.000069265779 -941.916007901896 -0.000000037801 -941.916008430959 -0.000000529063 -941.916008552809 -0.000000121850 -941.916008581801 -0.000000028992 -941.916008584328 -0.000000002527 -941.916008584479 -0.000000000151 -941.916008584534 -0.000000000055 -941.916008585 17 9.386419196197e+02 -5.691488478630e+03 2.063240323236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.19302430e-01 3.42224272e-01 6.34256063e-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 8 8 8 7 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 0.025864546 -0.017046283 0.004826259 0.002106226 0.002477030 0.019732387 0.007076193 0.000508685 -0.036628841 -0.008407595 -0.004615082 0.000908811 -0.013127751 -0.012700176 0.003094976 0.012264012 0.017555681 0.019551172 -0.014038696 0.017395555 -0.010186217 0.000999738 -0.003326884 0.007970285 0.003033759 -0.007925520 0.006076030 0.002224060 0.000671726 0.032459372 -0.007752387 0.019280075 0.005812053 0.009996373 0.001187366 0.003184173 -0.007389324 -0.004679812 -0.003823940 -0.026209406 -0.003554036 -0.019815063 0.011546771 0.006033070 0.004607521 0.010407773 -0.001541820 0.001169180 -0.006987581 -0.007437946 -0.005115358 -0.001959207 -0.000535718 -0.016528007 0.004655239 -0.011525527 -0.005171393 -0.008733078 -0.003690452 -0.004265812 -0.011996139 0.005198814 -0.002596297 -0.004587599 0.000418511 0.006157140 -0.000773925 0.003589187 0.005784159 0.006341350 -0.007429728 0.000099953 0.001188855 -0.000251227 -0.009478344 -0.005881886 0.004083133 -0.001644584 0.003765582 0.007744337 0.000997160 -0.006593115 0.004142402 -0.003023686 0.002947489 0.006218336 -0.016556448 0.001537179 0.005747716 0.002092302 -0.006981429 0.003029364 0.000847579 0.004099105 -0.004533464 -0.004981348 0.003006844 0.003002622 -0.006628443 -0.003433285 -0.002627307 -0.002758844 -0.003519373 0.005996911 0.002160069 0.006629451 -0.001406250 0.000477973 -0.004038543 -0.004803678 -0.002994667 -0.000965102 -0.007399483 -0.001746442 0.009743907 0.004290161 0.008382937 0.002523187 -0.006047810 -0.002504672 0.002418017 -0.002771785 -0.004810501 -0.005476912 0.000795576 0.003152987 0.008086363 -0.005809266 0.011464009 0.002612485 0.005074478 -0.003405671 0.009133558 -0.000551420 0.011890502 -0.005355729 -0.002230063 0.001765587 0.036628841 0.008908435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -941.946731083630 -941.946783444264 -0.000052360634 -941.947112764083 -0.000329319819 -941.947108289774 0.000004474310 -941.947114040057 -0.000005750283 -941.947114156643 -0.000000116586 -941.947114239565 -0.000000082923 -941.947114250936 -0.000000011371 -941.947114251059 -0.000000000123 -941.947114251125 -0.000000000065 -941.947114251131 -0.000000000006 -941.947114251 11 9.372159785255e+02 -5.643435146806e+03 2.040094586286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819275 -18.774932 -18.757225 -13.993740 -10.035235 -9.978083 -9.965076 -9.924635 -9.913240 -9.912995 -9.910564 -9.909751 -9.908130 -9.902298 -9.902195 -9.901099 -9.900151 -9.900128 -9.895176 -9.894979 -9.894445 -1.023168 -0.950519 -0.925438 -0.839254 -0.780338 -0.771922 -0.732518 -0.711206 -0.668714 -0.667703 -0.640036 -0.638835 -0.598849 -0.569791 -0.540523 -0.538987 -0.530321 -0.519485 -0.518141 -0.505895 -0.487850 -0.454628 -0.448208 -0.439115 -0.427740 -0.424568 -0.421992 -0.414784 -0.403279 -0.401879 -0.395661 -0.390006 -0.375015 -0.367180 -0.362935 -0.360490 -0.352130 -0.346311 -0.339287 -0.330267 -0.327820 -0.323948 -0.321849 -0.316274 -0.312415 -0.304505 -0.301778 -0.294935 -0.291621 -0.288091 -0.270466 -0.261092 -0.254871 -0.236079 -0.227599 -0.217862 -0.211411 -0.164846 -0.055695 -0.033471 -0.032308 0.035681 0.055755 0.063265 0.076137 0.082118 0.086518 0.096893 0.098963 0.099917 0.106291 0.107306 0.114728 0.117603 0.123906 0.130710 0.133013 0.137737 0.140212 0.142294 0.148218 0.152300 0.155307 0.163707 0.167452 0.170129 0.173583 0.176347 0.177450 0.185733 0.186791 0.192893 0.196835 0.204090 0.213219 0.215641 0.224287 0.228272 0.232404 0.237086 0.238621 0.247766 0.249378 0.257273 0.269126 0.272868 0.278378 0.283780 0.286443 0.291152 0.295875 0.297588 0.304679 0.306634 0.315774 0.320940 0.326326 0.329277 0.337641 0.338802 0.347422 0.356162 0.356813 0.357823 0.369311 0.372388 0.376580 0.382164 0.388794 0.395430 0.397562 0.403805 0.407255 0.412504 0.417969 0.425547 0.430837 0.440042 0.448146 0.449715 0.458350 0.464554 0.472077 0.484151 0.494023 0.501141 0.517219 0.527686 0.550527 0.558556 0.570000 0.586309 0.590029 0.623567 0.631966 0.635671 0.649587 0.658800 0.680135 0.694674 0.700161 0.732856 0.746421 0.768441 0.785435 0.804315 0.817146 0.823551 0.843658 0.857172 0.859083 0.872096 0.883298 0.895101 0.906103 0.920843 0.924992 0.935350 0.939921 0.952093 0.976554 0.983320 0.985612 1.009041 1.013483 1.026101 1.029765 1.043292 1.057954 1.066714 1.080285 1.084504 1.095383 1.106984 1.121396 1.128974 1.133246 1.137425 1.147816 1.165339 1.181482 1.198287 1.228561 1.239752 1.253358 1.265865 1.269603 1.299432 1.315846 1.350392 1.393047 1.397955 1.439504 1.501881 1.532772 1.674615 1.788702 1.808389 22.320479 22.416257 22.474098 22.509719 22.540440 22.551465 22.563995 22.592640 22.600882 22.617811 22.636034 22.647800 22.659272 22.662169 22.690357 22.700201 22.791001 31.528656 41.507281 41.547902 41.575303 29.115176 29.117061 29.117389 22.050107 15.954912 15.959115 15.958843 15.958686 15.957702 15.957687 15.956507 15.955335 15.956429 15.955282 15.955833 15.956180 15.955199 15.955303 15.954584 15.957715 15.957459 2.473826 2.646805 2.671705 1.744092 1.527045 1.477604 1.528674 1.538706 1.649229 1.605291 1.550234 1.459314 1.567389 1.603455 1.436783 1.484169 1.435058 1.430331 1.452448 1.562484 1.521931 1.047204 1.201925 1.150426 1.447231 1.156704 1.243477 1.623200 1.402943 1.463526 1.291488 1.281458 1.196714 1.202596 1.500599 1.272197 1.468583 1.128997 1.291560 1.391658 1.290595 1.258713 1.498539 1.121735 1.045288 1.607084 1.325186 1.589551 1.407775 2.027319 2.158144 1.872942 1.338200 1.993409 1.825140 1.388734 1.408500 1.659567 2.332312 1.423771 1.384313 2.185047 1.669822 1.083607 1.345465 1.326417 1.170643 1.379859 1.409980 1.288982 1.302578 1.316211 1.170341 1.332600 1.218623 1.374161 1.095728 1.305919 1.098756 1.169943 1.824055 1.526659 1.312579 1.404977 1.287631 1.308006 1.321185 1.364141 1.604232 1.450243 1.354348 1.381512 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0.38166 1.13253 0.85916 0.97352 0.86959 1.25235 1.04346 1.07994 0.42734 0.39184 0.23299 1.15941 0.83091 0.83342 0.73560 0.98900 0.89333 1.12245 0.17923 0.04003 0.30058 1.17424 0.81419 0.73110 0.53276 0.91506 0.82970 0.90491 0.17554 -0.00635 0.12102 1.17424 0.81440 0.73354 0.60254 0.91237 0.89003 0.87276 0.17741 0.16943 0.14764 1.17423 0.81439 0.73183 0.60722 0.92334 0.87311 0.88036 0.21739 0.14967 0.14907 1.17447 0.81378 0.74441 0.53166 0.73824 0.90558 0.86711 -0.01464 0.04264 -0.01750 1.17425 0.81407 0.72156 0.71296 0.94285 0.86339 0.87477 0.27252 0.08280 0.15826 1.17462 0.81379 0.80394 0.27193 0.81723 0.72300 0.89803 0.08389 0.16398 0.04877 1.17440 0.81394 0.75410 0.41105 0.91136 0.88669 0.78131 -0.23426 -0.11823 0.14805 1.17440 0.81401 0.75358 0.55600 0.91995 0.91638 0.77301 0.14071 0.12700 0.21462 1.17440 0.81399 0.75212 0.56096 0.92352 0.90208 0.78466 0.19721 0.06554 0.24532 1.17445 0.81411 0.74834 0.63860 0.81102 0.96037 0.80059 0.04464 0.19889 0.08382 1.17425 0.81418 0.72508 0.62196 0.87331 0.90511 0.89841 0.11029 0.13208 0.16016 1.17442 0.81414 0.75532 0.52297 0.92796 0.89931 0.77602 0.13698 -0.00677 0.22948 1.17441 0.81414 0.75449 0.51978 0.91735 0.90997 0.77729 0.05330 0.09810 0.21546 1.17436 0.81421 0.73320 0.61754 0.80923 0.90264 0.90945 0.05569 0.12326 0.17220 1.17442 0.81417 0.75477 0.53587 0.90475 0.91749 0.77996 -0.00505 0.13788 0.23117 1.17431 0.81432 0.73461 0.68184 0.94326 0.81722 0.91080 0.23208 0.10771 0.19924 1.17429 0.81434 0.73333 0.69290 0.91309 0.87804 0.88445 0.19752 0.15979 0.17705 0.51550 0.22624 0.51384 0.25330 0.50930 0.23837 0.51035 0.24529 0.51410 0.25263 0.50896 0.25041 0.51193 0.27302 0.46919 0.15630 0.51344 0.21745 0.51714 0.25401 0.51129 0.25812 0.51293 0.24717 0.50695 0.27385 0.51324 0.26518 0.51631 0.26037 0.51671 0.26172 0.51569 0.28157 0.50997 0.30253 0.51619 0.25800 0.51375 0.26039 0.51316 0.26300 0.50864 0.30308 0.51576 0.25205 0.50808 0.30455 0.51309 0.26418 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 O O O N 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 -0.489675 -0.266851 -0.262712 -0.083967 -0.192163 -0.494349 -0.520602 0.214249 -0.617442 0.200817 0.471584 -0.389657 -0.419797 -0.274838 -0.414849 -0.229814 -0.234296 -0.311793 -0.245404 -0.615393 -0.624786 0.258261 0.232864 0.252334 0.244368 0.233274 0.240630 0.215049 0.374511 0.269114 0.228846 0.230586 0.239899 0.219202 0.221583 0.223320 0.221573 0.202737 0.187505 0.225806 0.225865 0.223840 0.188284 0.232183 0.187370 0.222737 0.00000 -1.14528966e+00 -1.41653630e-01 3.98944092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9110 -0.3600 1.0140 3.1035 -124.3917 -122.0755 -129.5077 -3.9169 -2.9691 2.9558 0.9333 3.2494 -4.1827 -3.9169 -2.9691 2.9558 57.8021 -43.2473 -5.3353 -0.8065 -17.2988 6.9129 1.1492 5.0807 -13.4020 16.4470 -5605.4671 -3653.1986 -947.3120 -420.0141 -163.3464 -393.0417 50.3882 76.7474 20.2128 -1549.0849 -1083.1349 -784.3600 -31.7014 -37.7084 -86.1957 0 -941.9471143 4.79E-9 2.324E-5 0.6938696,2.4158845,-3.1097541,-2.9121078,-2.2074397,2.1975775 C01 [X(C17H25N1O3)] -1.1452897 -0.1416536 0.3989441 @ 0.000038932 -0.000026575 0.000027570 0.000070271 0.000045482 -0.000022036 0.000006874 -0.000003096 -0.000050890 0.000016147 -0.000018698 0.000014254 -0.000021635 0.000063739 0.000008069 -0.000012612 -0.000031205 0.000011294 -0.000012739 -0.000011530 -0.000034170 0.000042582 -0.000023811 0.000047398 -0.000002354 0.000103436 -0.000079188 -0.000113007 -0.000049843 0.000063774 0.000018928 -0.000016077 0.000002189 0.000014950 0.000004678 -0.000009853 -0.000005369 0.000007247 0.000023238 -0.000023426 -0.000031203 -0.000020829 -0.000000210 0.000006641 0.000000297 -0.000001554 -0.000004675 0.000007573 -0.000008089 -0.000013832 0.000000841 -0.000035327 -0.000020741 -0.000010531 0.000004955 -0.000009639 0.000000043 -0.000014499 0.000015788 -0.000009974 -0.000005339 -0.000003882 -0.000017584 -0.000010575 -0.000014526 -0.000015765 0.000014583 0.000010608 0.000000239 0.000016342 0.000001091 0.000002006 0.000005363 0.000005750 -0.000011534 -0.000007365 0.000006259 -0.000007330 -0.000000541 -0.000007830 0.000020602 -0.000008046 -0.000005436 0.000008826 -0.000011055 0.000012212 -0.000025640 -0.000001408 0.000009837 0.000000702 -0.000000597 0.000000926 -0.000001333 0.000006091 -0.000004614 -0.000006614 -0.000005858 0.000005613 -0.000001530 -0.000003498 -0.000009613 -0.000000137 0.000005598 0.000005876 0.000007211 0.000007087 0.000001468 -0.000001653 -0.000003285 -0.000004370 0.000007436 0.000011724 -0.000004347 0.000004750 0.000007761 0.000010270 0.000016158 0.000003329 -0.000006300 0.000003709 0.000007232 -0.000005172 0.000002144 -0.000002315 -0.000001630 0.000006082 0.000008019 -0.000001031 0.000019115 -0.000000895 0.000005271 -0.000006969 0.000008638 0.000005905 0.000018328 -0.000003809 0.000001581 0.000009710 266.18679999999983 AuxInfo=1/0/N:20,21,19,16,17,15,12,13,6,7,18,14,9,11,5,10,8,4,3,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,7.3,8.3,14.3,16.3,19.1/rA:46OOO1NCCCCCC3C3C3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s8;s2s3s8;s9;s11;s11;s2;s14;s12;s13;s4s15;s16s17;s4;s4;s5;s6;s6;s7;s7;s9;s9;s1;s12;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000059490 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:20,21,19,16,17,15,12,13,6,7,18,14,9,11,5,10,8,4,3,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,7.3,8.3,14.3,16.3,19.1/rA:46OOO1NCCCCCC3C3C3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s8;s2s3s8;s9;s11;s11;s2;s14;s12;s13;s4s15;s16s17;s4;s4;s5;s6;s6;s7;s7;s9;s9;s1;s12;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4738.inp" -scrdir="/scratch/" chk=000059490-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 000059490 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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| 0.000224 0.000049 0.085732 0.025528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.457651e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1724.1774517056 260 604 260 79 79 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 0 266.18679999999983 AuxInfo=1/0/N:20,21,19,16,17,15,12,13,6,7,18,14,9,11,5,10,8,4,3,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,7.3,8.3,14.3,16.3,19.1/rA:46OOO1NCCCCCC3C3C3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s8;s2s3s8;s9;s11;s11;s2;s14;s12;s13;s4s15;s16s17;s4;s4;s5;s6;s6;s7;s7;s9;s9;s1;s12;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.664496 0.000000 2.684711 2.327791 0.000000 7.907766 4.411275 6.430885 0.000000 2.454361 2.953767 3.472541 6.831909 0.000000 2.899206 4.482016 4.680894 8.254301 1.532389 0.000000 2.935362 3.971660 3.926697 7.962913 1.532008 1.537751 0.000000 1.463979 2.434929 2.463411 6.567236 1.538239 2.651537 2.668554 0.000000 2.470175 2.967229 3.556853 6.271355 2.541572 3.409799 3.949536 1.563364 0.000000 2.422232 1.376696 1.257700 5.730052 2.511611 3.895339 3.358128 1.541956 2.561711 0.000000 3.062170 3.482492 3.682810 6.358359 3.924374 4.810938 5.228178 2.595991 1.520314 3.034891 0.000000 3.103115 4.600952 4.116015 7.671091 4.707403 5.325499 5.784525 3.299310 2.557378 3.826301 1.420003 0.000000 4.298635 3.531118 4.154821 5.409544 4.837324 5.929151 6.214989 3.594093 2.554160 3.538587 1.419109 2.440515 0.000000 4.867489 1.503193 2.762856 3.871998 4.342438 5.863605 5.124050 3.826818 4.367953 2.445956 4.569079 5.601509 4.276731 0.000000 6.095516 2.441300 4.254455 2.519371 5.123866 6.632751 6.002009 4.862804 5.127146 3.719621 5.400736 6.609227 4.857975 1.526227 0.000000 4.342575 5.514148 4.892885 8.123426 6.053440 6.727206 7.108981 4.588424 3.857000 4.822794 2.461225 1.412568 2.818665 6.259182 7.244387 0.000000 5.267709 4.661539 4.929582 6.033279 6.157833 7.217309 7.466543 4.808165 3.857693 4.601403 2.464467 2.824126 1.413654 5.110205 5.693214 2.443502 0.000000 6.480251 3.011871 4.979801 1.482702 5.606164 7.078447 6.759174 5.185893 4.973220 4.286107 5.034351 6.322683 4.183627 2.561702 1.542970 6.832085 4.919983 0.000000 5.289712 5.545556 5.260864 7.404578 6.679121 7.564094 7.860036 5.219040 4.371121 5.156427 2.850815 2.452422 2.449292 6.050474 6.849367 1.414798 1.413735 6.232964 0.000000 8.613159 5.378697 7.313231 1.478559 7.723857 9.097589 8.990280 7.311496 6.728226 6.600874 6.588967 7.851789 5.442232 4.975876 3.819854 8.127583 5.831596 2.448661 7.230772 0.000000 8.299065 4.845254 7.058269 1.478218 6.812137 8.123761 7.865661 6.874779 6.632474 6.215025 7.020929 8.406344 6.259825 4.524519 3.075973 9.039832 7.087249 2.472395 8.460315 2.443306 0.000000 3.426131 2.720975 3.945396 6.056253 1.095554 2.254397 2.250069 2.208831 2.806186 2.822310 4.214334 5.241101 4.869287 4.064879 4.536857 6.544143 6.252573 4.961971 6.980674 6.983075 5.881488 0.000000 3.952332 5.129585 5.651911 8.507310 2.264259 1.093944 2.277069 3.547440 4.041373 4.763904 5.516434 6.125252 6.560098 6.510748 7.082056 7.537567 7.897369 7.461076 8.327406 9.333864 8.199948 2.549252 0.000000 2.545203 5.017551 4.835586 8.939910 2.248336 1.093310 2.245591 2.806516 3.441425 4.199384 4.664934 4.895537 5.938080 6.416968 7.321039 6.275673 7.121935 7.691749 7.269837 9.691969 8.931155 3.142742 1.850951 0.000000 2.620985 4.269113 3.589570 8.505862 2.253943 2.247140 1.093268 2.842044 4.287366 3.370134 5.355349 5.689598 6.405716 5.294804 6.380876 6.936277 7.538348 7.216832 7.773809 9.535141 8.552582 3.142444 3.148308 2.504246 0.000000 3.996337 4.360279 4.580387 8.022125 2.261825 2.276781 1.093623 3.567111 4.797216 4.013154 6.121466 6.789761 6.989813 5.353113 6.056302 8.105591 8.276748 6.940749 8.775668 9.153722 7.760841 2.540075 2.593416 3.149066 1.847566 0.000000 2.632069 3.977280 4.404459 7.202629 2.739277 3.084730 4.018218 2.139276 1.105720 3.475353 2.174563 2.790665 3.355476 5.422924 6.148792 4.153054 4.554373 5.972033 4.877315 7.603771 7.448464 3.128318 3.601756 2.904030 4.391888 4.913336 0.000000 3.404049 2.726764 4.026021 5.433547 2.685165 3.703281 4.212899 2.173125 1.105057 2.856045 2.166576 3.453500 2.647582 4.106303 4.551985 4.619191 4.054038 4.253308 4.863725 5.888346 5.671619 2.491981 4.112757 4.005325 4.762688 4.867816 1.785480 0.000000 0.998335 3.648615 2.053980 7.947529 3.088645 3.705006 3.379121 2.001784 3.111848 2.279749 3.384245 3.308724 4.457453 4.605059 5.977806 4.332231 5.266386 6.482912 5.217267 8.694419 8.455419 4.000006 4.785277 3.422216 2.829832 4.358773 3.488862 4.003719 0.000000 2.618036 5.016865 4.279938 8.470599 4.502190 4.835752 5.387556 3.221988 2.749867 4.041819 2.171891 1.094852 3.429891 6.133893 7.228247 2.182124 3.918955 7.092521 3.446541 8.751472 9.098226 5.212784 5.665822 4.222723 5.205863 6.450084 2.651065 3.798041 2.947379 0.000000 4.759697 3.132549 4.359223 4.390528 4.750400 5.961777 6.190677 3.751037 2.752428 3.559697 2.177149 3.434874 1.097329 3.807264 4.085022 3.915984 2.178496 3.234251 3.442248 4.441835 5.190142 4.537364 6.479604 6.162217 6.528399 6.829459 3.636715 2.394310 4.962825 4.335102 0.000000 4.987471 2.119262 2.707548 4.139650 4.966335 6.463803 5.799958 4.129878 4.522463 2.696162 4.351508 5.240307 3.893831 1.105518 2.203631 5.672916 4.461553 2.801999 5.334155 5.013003 5.081193 4.835098 7.199969 6.869088 5.833972 6.170693 5.616781 4.408657 4.598369 5.883081 3.587589 0.000000 5.002714 2.120054 2.695333 4.699447 4.477693 5.926823 4.931003 4.131432 4.995522 2.695543 5.312471 6.217620 5.205391 1.104497 2.198416 6.914994 6.023748 3.530758 6.833681 5.914443 5.208740 4.301428 6.609352 6.507952 4.982370 5.042114 5.988557 4.846729 4.623569 6.616207 4.834971 1.795012 0.000000 6.978802 3.398878 4.871055 2.680192 6.112884 7.619123 6.866301 5.831790 6.166765 4.561351 6.331073 7.470910 5.700744 2.146428 1.107496 7.989442 6.366200 2.162018 7.500224 3.988780 3.336260 5.559404 8.087623 8.308868 7.168254 6.854082 7.209101 5.637519 6.750402 8.119628 4.963764 2.568330 2.489442 0.000000 6.208314 2.645767 4.631171 2.860997 4.821458 6.255797 5.600188 4.901946 5.261094 3.949123 5.821471 7.082927 5.453022 2.152779 1.105450 7.877946 6.453247 2.198574 7.607948 4.268729 2.850125 4.085247 6.575114 7.067536 6.113006 5.485380 6.183830 4.589732 6.199932 7.593203 4.634940 3.097670 2.524650 1.782230 0.000000 4.823682 6.454576 5.551462 9.196493 6.785901 7.309150 7.708145 5.336926 4.732112 5.631300 3.451110 2.176057 3.914788 7.182708 8.246604 1.096130 3.437661 7.894380 2.179281 9.194471 10.126794 7.383424 8.149048 6.725118 7.423801 8.746009 4.882270 5.583686 4.754864 2.512003 5.012106 6.565070 7.756552 8.961995 8.883618 0.000000 6.251826 5.122790 5.611271 5.652967 6.950524 8.097147 8.287609 5.670608 4.732017 5.292929 3.454550 3.920412 2.178919 5.327531 5.686245 3.438630 1.096312 4.729176 2.179490 5.247525 6.822373 6.918781 8.732676 8.085576 8.403615 9.026624 5.480168 4.737637 6.210595 5.015237 2.506803 4.614713 6.299756 6.237108 6.528326 4.345874 0.000000 6.529752 3.311894 4.892009 2.099606 6.067680 7.552239 7.245185 5.374994 5.084821 4.383019 4.814258 5.979484 3.774889 2.725295 2.164646 6.276823 4.230370 1.108251 5.523920 2.564060 3.400522 5.581073 8.044458 8.041546 7.576231 7.550211 6.128725 4.528350 6.430988 6.848672 2.962084 2.503831 3.741100 2.533780 3.093968 7.313319 3.905997 0.000000 5.889009 2.705903 4.841547 2.166053 4.909248 6.310593 6.198187 4.530601 4.110808 3.931067 4.303567 5.672285 3.553761 2.857939 2.186886 6.311003 4.503920 1.121137 5.826178 2.824279 2.743810 4.230448 6.633359 6.903375 6.743237 6.449082 5.038656 3.277649 6.046830 6.403610 2.519529 3.186432 3.878881 3.090340 2.521037 7.395723 4.465142 1.791940 0.000000 6.282330 6.500845 6.120066 8.044479 7.757254 8.639534 8.908594 6.281258 5.467080 6.133151 3.946771 3.445907 3.443705 6.856672 7.621931 2.182968 2.181771 6.956349 1.095961 7.748387 9.191951 8.060444 9.414330 8.314227 8.774001 9.826367 5.952612 5.938939 6.133708 4.353483 4.348797 6.039068 7.626723 8.175316 8.453460 2.513430 2.513652 6.138718 6.649415 0.000000 8.623342 5.504019 7.182799 2.123434 8.038260 9.451634 9.310521 7.426164 6.835009 6.614615 6.460422 7.610709 5.196754 4.976562 4.029844 7.708691 5.337674 2.678768 6.689055 1.104688 3.397987 7.414871 9.796895 9.958867 9.748299 9.563238 7.762012 6.126727 8.611825 8.576999 4.322674 4.770929 5.933630 4.090820 4.716233 8.737758 4.619567 2.312724 3.187626 7.088370 0.000000 9.677609 6.374622 8.342677 2.122136 8.677294 10.031907 9.910596 8.351657 7.779500 7.635880 7.678274 8.944619 6.528298 5.897606 4.618885 9.201884 6.874805 3.402793 8.267582 1.104617 2.667060 7.877427 10.205276 10.671512 10.492569 10.000250 8.627308 6.899549 9.764307 9.844449 5.526489 5.977151 6.765025 4.626086 4.957761 10.263692 6.229324 3.580400 3.828289 8.735601 1.787037 0.000000 8.351736 5.395584 7.392536 2.181232 7.439139 8.719753 8.799312 7.041253 6.258819 6.555400 6.143070 7.423007 5.022205 5.301708 4.279692 7.740274 5.478467 2.791566 6.885973 1.120294 2.790108 6.691961 8.892680 9.273294 9.402354 9.020818 7.032687 5.368664 8.546980 8.310153 4.000772 5.369086 6.312127 4.692381 4.629773 8.815093 4.951823 2.962356 2.709683 7.447987 1.800519 1.798914 0.000000 8.120671 4.612974 6.769911 2.132382 6.504118 7.813351 7.386304 6.713738 6.718759 5.978650 7.249752 8.619345 6.640847 4.203148 2.748388 9.343559 7.557042 2.748021 8.876716 3.401305 1.103026 5.566552 7.892550 8.688615 8.062748 7.162484 7.544584 5.809256 8.236155 9.226543 5.621695 4.928911 4.685414 2.928733 2.224059 10.411102 7.395594 3.765525 3.103337 9.655923 4.231874 3.647877 3.823560 0.000000 7.962799 4.776691 7.082503 2.176962 6.355877 7.561654 7.493198 6.508682 6.117060 6.094653 6.620688 8.034938 5.953273 4.807597 3.535679 8.755496 6.894235 2.793503 8.259799 2.801542 1.120679 5.376222 7.539842 8.363138 8.267766 7.420599 6.820714 5.078941 8.246656 8.680887 4.868007 5.410783 5.558018 4.074604 3.190459 9.847471 6.719692 3.756737 2.593094 9.052134 3.819402 3.133370 2.685599 1.800408 0.000000 9.400257 5.940359 8.128657 2.117787 7.886998 9.167735 8.921585 7.973989 7.686523 7.311503 8.033540 9.415615 7.199215 5.537447 4.046638 9.991953 7.937167 3.417541 9.332200 2.643931 1.104427 6.932128 9.190287 9.990691 9.626646 8.769123 8.479083 6.704744 9.555209 10.138084 6.119295 6.040965 6.182154 4.105029 3.839090 11.081817 7.568414 4.207853 3.759486 10.005474 3.641102 2.387111 3.078717 1.780933 1.800553 0.000000 C17H25NO3 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 0 266.18679999999983 AuxInfo=1/0/N:20,21,19,16,17,15,12,13,6,7,18,14,9,11,5,10,8,4,3,1,2/E:(1,2)(4,5)(7,8)(9,10)/CRV:3.3,4.3,5.3,7.3,8.3,14.3,16.3,19.1/rA:46OOO1NCCCCCC3C3C3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s8;s2s3s8;s9;s11;s11;s2;s14;s12;s13;s4s15;s16s17;s4;s4;s5;s6;s6;s7;s7;s9;s9;s1;s12;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3279933 0.2071436 0.1487490 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= 15576 NPrTT= 78331 LenC2= 13710 LenP2D= 42567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.00D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 253 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -941.525437366280 -941.531592326309 -0.006154960028 -941.792003965418 -0.260411639109 -941.720815652039 0.071188313379 -941.927650682281 -0.206835030242 -941.946066233001 -0.018415550720 -941.946908169251 -0.000841936251 -941.946994301825 -0.000086132573 -941.946999422916 -0.000005121092 -941.947085794771 -0.000086371854 -941.947085840584 -0.000000045814 -941.947086224616 -0.000000384032 -941.947086381301 -0.000000156685 -941.947086408203 -0.000000026902 -941.947086409954 -0.000000001751 -941.947086410199 -0.000000000246 -941.947086410227 -0.000000000027 -941.947086410 17 9.372161551741e+02 -5.643435633457e+03 2.040094940168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 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= 33930 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= 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542486. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 2.86D+02 8.66D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 9.52D+01 2.65D+00. 138 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.93D-01 5.34D-02. 138 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 4.37D-05 6.28D-04. 72 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 7.46D-09 8.86D-06. 3 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 8.05D-13 8.08D-08. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 4.88D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 629 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.142 -5.542 213.510 3.392 15.212 151.702 371.658 -5.496 337.826 16.615 43.490 271.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4706.300S 2017-05-27T10:41:17.000+02:00 -18.81927 -18.77494 -18.75721 -13.99375 -10.03524 -9.97809 -9.96508 -9.92464 -9.91324 -9.91299 -9.91057 -9.90974 -9.90813 -9.90229 -9.90218 -9.90109 -9.90014 -9.90011 -9.89516 -9.89498 -9.89444 -1.02317 -0.95052 -0.92543 -0.83926 -0.78034 -0.77191 -0.73252 -0.71120 -0.66871 -0.66769 -0.64004 -0.63884 -0.59885 -0.56979 -0.54052 -0.53899 -0.53032 -0.51949 -0.51814 -0.50589 -0.48785 -0.45462 -0.44821 -0.43911 -0.42774 -0.42457 -0.42199 -0.41478 -0.40327 -0.40187 -0.39566 -0.39001 -0.37502 -0.36717 -0.36294 -0.36049 -0.35213 -0.34631 -0.33928 -0.33027 -0.32782 -0.32395 -0.32185 -0.31627 -0.31240 -0.30450 -0.30178 -0.29493 -0.29161 -0.28809 -0.27046 -0.26109 -0.25487 -0.23608 -0.22759 -0.21785 -0.21140 -0.16485 -0.05570 -0.03346 -0.03230 0.03568 0.05576 0.06326 0.07614 0.08212 0.08653 0.09689 0.09897 0.09992 0.10629 0.10732 0.11473 0.11761 0.12392 0.13071 0.13302 0.13773 0.14022 0.14230 0.14822 0.15231 0.15531 0.16371 0.16746 0.17013 0.17359 0.17635 0.17745 0.18574 0.18679 0.19290 0.19683 0.20409 0.21322 0.21564 0.22430 0.22827 0.23242 0.23709 0.23863 0.24777 0.24937 0.25728 0.26913 0.27288 0.27841 0.28379 0.28644 0.29116 0.29588 0.29760 0.30469 0.30665 0.31579 0.32094 0.32634 0.32930 0.33764 0.33884 0.34742 0.35616 0.35681 0.35782 0.36931 0.37240 0.37658 0.38218 0.38881 0.39543 0.39755 0.40381 0.40726 0.41251 0.41798 0.42559 0.43085 0.44004 0.44814 0.44973 0.45836 0.46455 0.47207 0.48415 0.49402 0.50114 0.51721 0.52767 0.55051 0.55856 0.56999 0.58632 0.59002 0.62358 0.63196 0.63567 0.64959 0.65881 0.68013 0.69467 0.70015 0.73286 0.74640 0.76845 0.78543 0.80432 0.81715 0.82356 0.84367 0.85717 0.85908 0.87210 0.88331 0.89510 0.90611 0.92085 0.92500 0.93536 0.93992 0.95210 0.97656 0.98333 0.98562 1.00905 1.01348 1.02611 1.02977 1.04330 1.05794 1.06671 1.08028 1.08450 1.09539 1.10698 1.12140 1.12897 1.13325 1.13742 1.14782 1.16535 1.18148 1.19829 1.22857 1.23975 1.25336 1.26587 1.26960 1.29943 1.31585 1.35039 1.39305 1.39796 1.43953 1.50188 1.53278 1.67461 1.78871 1.80839 22.32049 22.41626 22.47409 22.50972 22.54044 22.55148 22.56401 22.59264 22.60088 22.61781 22.63603 22.64781 22.65927 22.66217 22.69037 22.70021 22.79102 31.52865 41.50728 41.54790 41.57531 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 O O O N 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 -0.489661 -0.266770 -0.262683 -0.083956 -0.192057 -0.494294 -0.520656 0.214190 -0.617355 0.200607 0.471700 -0.389708 -0.419714 -0.274953 -0.414783 -0.229865 -0.234284 -0.311902 -0.245433 -0.615469 -0.624636 0.258230 0.232850 0.252337 0.244401 0.233274 0.240616 0.215030 0.374513 0.269099 0.228822 0.230602 0.239925 0.219205 0.221570 0.223319 0.221569 0.202774 0.187503 0.225809 0.225885 0.223852 0.188314 0.232149 0.187333 0.222704 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 O O O N C C C C C C C C C C C C C C C C C -0.115148 -0.266770 -0.262683 -0.083956 0.066173 -0.009107 -0.042981 0.214190 -0.161710 0.200607 0.471700 -0.120609 -0.190892 0.195575 0.025992 -0.006547 -0.012716 0.078375 -0.019624 0.022582 0.017550 0.00000 -1.14270105e+00 -2.13715670e-01 -3.74065676e-01 2.19141807e+02 -5.54206927e+00 2.13509990e+02 3.39152294e+00 1.52115518e+01 1.51701614e+02 -7.4940 -3.5038 -0.0003 0.0005 0.0007 8.0744 13.5867 27.4179 35.3106 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 13.2269 27.3113 35.2177 41.2478 46.8345 60.7408 67.1099 82.7192 101.6557 108.4875 136.8834 162.5181 185.2445 202.6451 226.2098 231.6216 248.8364 249.7696 258.2401 283.8511 311.4357 342.8697 351.8763 366.1049 403.9914 404.7982 409.6047 429.4233 455.5310 467.2500 499.1665 542.9770 588.8426 616.7472 619.6211 696.9307 706.3883 747.5468 762.4654 780.5076 793.8696 804.1761 816.7197 824.8683 851.1546 854.9817 882.0515 882.6851 900.7839 916.6956 924.0877 975.7285 990.1590 993.2233 1000.2408 1012.7391 1021.8605 1027.9664 1031.9532 1039.6139 1049.8051 1053.4132 1078.4890 1081.1632 1083.1609 1094.7602 1104.5647 1108.4574 1125.2815 1141.7212 1166.0592 1169.3005 1171.2549 1171.5025 1187.5808 1204.6934 1217.8768 1229.8189 1235.5621 1247.7860 1263.7590 1296.6044 1301.1558 1328.1621 1330.8720 1341.2303 1361.4703 1376.0981 1382.9996 1384.7905 1421.5225 1422.8879 1439.7621 1443.4433 1452.2463 1455.4444 1458.6361 1463.9322 1468.1285 1471.8794 1475.9238 1480.7969 1483.3275 1486.7516 1591.2490 1603.8740 1614.0094 2843.7955 2846.6227 2865.5032 2997.8515 3002.9774 3005.7383 3011.0067 3019.9966 3031.0283 3060.3133 3067.1780 3078.2320 3081.5668 3087.3669 3099.0306 3105.9076 3113.6279 3124.6187 3126.9294 3136.7933 3151.9801 3164.6883 3201.6413 3219.0109 3440.5234 4.3021 4.0198 4.0865 2.6837 3.8382 4.4170 5.0802 4.0652 3.2648 2.5105 3.1742 3.1248 3.6476 4.0839 1.2285 2.2117 2.1610 1.9663 2.5432 4.5603 3.7444 2.3538 2.3176 3.2722 2.7192 2.7915 2.4173 1.3332 2.3486 4.1831 2.8548 4.7553 4.3984 4.7142 3.6069 5.2633 1.8140 1.8422 1.7429 1.3767 2.4265 3.8897 2.6110 1.4905 2.2336 1.2988 3.0386 2.7962 1.9340 3.0287 1.7069 1.3912 5.8494 1.3857 1.9700 2.8289 2.7234 2.2263 1.6457 1.9503 1.2702 3.0688 1.7410 1.4360 1.4876 1.4242 1.1444 1.9402 1.7535 1.5688 2.1320 1.3794 1.3664 1.1472 1.1201 1.9754 2.3354 1.2921 1.7449 1.7593 2.5465 1.4804 1.1764 1.3762 1.2814 1.4925 1.4857 1.8419 5.2851 1.4992 1.1446 1.0887 2.0372 1.1638 1.0789 1.2812 1.2262 1.0511 1.0623 1.0843 1.0659 1.0717 2.2584 1.0658 6.0430 10.3377 6.1497 1.0668 1.0577 1.0592 1.0630 1.0836 1.0594 1.0597 1.0724 1.0721 1.1014 1.1026 1.1016 1.1073 1.1005 1.0508 1.0609 1.0858 1.0871 1.0897 1.0931 1.0958 1.1001 1.1168 1.1152 1.0650 0.0004 0.0018 0.0030 0.0027 0.0050 0.0096 0.0135 0.0164 0.0199 0.0174 0.0350 0.0486 0.0737 0.0988 0.0370 0.0699 0.0788 0.0723 0.0999 0.2165 0.2140 0.1630 0.1691 0.2584 0.2615 0.2695 0.2390 0.1449 0.2871 0.5381 0.4191 0.8260 0.8985 1.0565 0.8159 1.5062 0.5333 0.6066 0.5970 0.4941 0.9010 1.4821 1.0261 0.5975 0.9534 0.5594 1.3929 1.2836 0.9246 1.4995 0.8588 0.7804 3.3789 0.8054 1.1612 1.7095 1.6755 1.3861 1.0325 1.2419 0.8248 2.0064 1.1931 0.9890 1.0283 1.0057 0.8227 1.4045 1.3082 1.2048 1.7079 1.1112 1.1044 0.9276 0.9307 1.6891 2.0409 1.1514 1.5695 1.6139 2.3962 1.4664 1.1734 1.4303 1.3373 1.5819 1.6225 2.0550 5.9559 1.6939 1.3628 1.2987 2.4881 1.4287 1.3407 1.5990 1.5371 1.3271 1.3491 1.3840 1.3680 1.3845 2.9277 1.3880 9.0153 15.6680 9.4388 5.0830 5.0500 5.1240 5.6287 5.7573 5.6392 5.6606 5.7626 5.8033 6.0774 6.1114 6.1501 6.1953 6.1804 5.9461 6.0299 6.2019 6.2532 6.2778 6.3369 6.4141 6.4912 6.7451 6.8084 7.4274 0.1304 0.1016 0.1128 0.2625 0.3077 0.0652 0.1408 0.5149 1.2957 3.6604 0.4279 0.7903 1.0448 0.6213 0.8656 1.9145 4.4192 3.0538 0.8078 11.2584 13.4721 7.6619 8.9489 11.9570 7.9314 5.6273 0.5742 94.9251 12.4439 2.4999 14.1388 9.7866 18.7603 2.6807 7.9462 8.5402 51.6832 10.9996 28.4144 3.7416 2.4322 1.2165 2.3456 16.7422 20.0942 3.7094 3.7238 18.6613 2.9886 2.0304 4.7974 1.2982 0.2273 5.3007 32.1663 3.3383 64.6463 11.7339 19.9981 28.8425 13.1702 43.1080 1.4662 17.0868 2.2329 8.0519 4.8231 46.4152 139.4650 2.6244 206.9037 7.6912 11.3273 15.3409 1.5651 25.4517 10.6642 0.9288 3.5854 51.0360 5.7166 11.1934 4.4573 3.1064 1.3251 1.1613 1.2843 29.5570 0.7456 11.2944 3.3740 9.8652 7.7977 2.7859 7.5177 5.8520 7.8264 18.4889 2.8908 11.7527 6.2105 16.4903 18.5391 33.6422 1.3632 141.1862 8.7113 91.8111 70.1629 214.5082 7.7959 29.6816 21.7603 15.3311 43.7496 49.7258 26.4432 9.6735 23.7972 36.2225 49.5496 19.2540 15.0971 5.9097 1.1225 7.8798 33.7537 29.0561 15.0572 0.3200 16.8160 51.0737 8 8 8 7 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 -0.02 -0.02 -0.03 -0.02 0.07 0.02 0.01 0.06 0.00 -0.03 -0.13 -0.05 -0.09 0.03 -0.02 -0.12 0.00 -0.04 -0.11 0.00 -0.04 -0.03 0.02 -0.01 -0.02 0.04 0.00 -0.01 0.05 0.00 0.04 0.04 0.01 0.07 0.00 -0.03 0.06 0.07 0.08 -0.01 0.11 0.03 -0.01 0.04 0.05 0.13 -0.01 -0.01 0.12 0.06 0.10 -0.05 -0.03 -0.01 0.16 0.02 0.06 -0.10 -0.18 -0.10 0.07 -0.18 -0.02 -0.10 0.06 0.00 -0.15 0.01 -0.04 -0.10 -0.03 -0.06 -0.09 -0.02 -0.05 -0.14 0.02 -0.03 -0.04 0.02 -0.02 -0.04 0.07 0.02 0.00 0.00 -0.04 0.05 -0.03 -0.08 0.04 0.10 0.11 -0.03 0.14 -0.03 0.02 0.16 0.07 0.00 0.06 0.06 0.02 0.01 0.11 0.16 -0.04 -0.04 0.14 0.09 0.16 -0.12 0.00 -0.05 -0.02 -0.03 0.01 0.20 0.02 0.08 -0.17 -0.15 -0.12 -0.09 -0.26 -0.12 -0.09 -0.18 -0.09 0.11 -0.15 0.02 0.09 -0.17 0.00 0.07 -0.26 -0.04 0.04 -0.07 -0.04 0.04 0.08 0.02 0.08 0.00 -0.01 0.04 0.01 -0.01 -0.04 -0.02 -0.02 -0.08 -0.05 -0.07 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