Gaussian 09 GINC-KIMIK2065 CBGUSER 000060378 EM64L-G09RevD.01 4-Jun-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 304.21489999999983 0 1 AuxInfo=1/0/N:24,16,17,22,23,20,21,18,19,14,15,12,13,7,8,9,6,10,11,5,4,3,2,1/E:(2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:48OOO1NNC3CCC3C3C3C3C3C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s7;s4;s2s6;s1s3s4;s6;s10;s9;s9;s5;s5;s12;s13s18;s14;s15;s2;s20s21;s22;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19589.inp" -scrdir="/scratch/" chk=000060378.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000060378 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 22 22 23 24 24 24 8 11 10 22 11 6 9 11 7 16 17 10 12 8 25 26 27 28 14 15 13 18 29 19 30 20 31 21 32 33 34 35 36 37 38 19 39 40 23 41 23 42 24 43 44 45 46 47 48 1.4216 1.3784 1.3632 1.4257 1.2306 1.4395 1.4427 1.4135 1.4625 1.4625 1.4624 1.3737 1.3745 1.5204 1.0977 1.0987 1.0967 1.0941 1.3717 1.3719 1.395 1.3949 1.0859 1.3949 1.0866 1.3949 1.0826 1.395 1.0827 1.0957 1.096 1.0958 1.0944 1.0963 1.0972 1.3947 1.0861 1.0861 1.3947 1.0862 1.3948 1.0862 1.5138 1.0953 1.0973 1.0861 1.0935 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 7 7 16 4 4 10 5 5 5 8 8 25 1 1 1 7 7 27 4 4 14 2 2 6 1 1 3 6 6 18 10 10 19 9 9 20 9 9 21 5 5 5 33 33 34 5 5 5 36 36 37 12 12 19 13 13 18 14 14 23 15 15 23 2 2 2 24 24 43 20 20 21 22 22 22 46 46 47 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 11 22 9 11 11 16 17 17 10 12 12 8 25 26 25 26 26 7 27 28 27 28 28 14 15 15 6 13 13 3 4 4 18 29 29 19 30 30 20 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 39 18 40 40 23 41 41 23 42 42 24 43 44 43 44 44 21 45 45 46 47 48 47 48 48 116.6544 117.0024 119.0034 121.9925 119.0041 110.4591 110.4569 110.451 119.136 117.7899 123.0741 110.672 110.2009 111.7769 108.4499 109.5794 106.0077 108.7407 109.4771 106.7597 110.403 111.9578 109.4109 118.2776 118.2907 123.4316 122.4647 119.068 118.4673 121.8627 113.3211 124.8003 118.4551 121.9346 119.6089 120.0006 120.8801 119.117 118.2878 124.6141 117.0948 118.2726 125.1808 116.2365 110.6286 112.1962 110.5723 108.3712 106.5196 108.3499 111.9365 112.5938 110.3156 109.4409 104.6816 107.485 120.0005 120.0009 119.9985 120.0023 120.004 119.9936 119.9962 120.0405 119.9633 120.0014 120.056 119.9271 109.0082 108.9937 111.0055 109.847 109.1253 108.8497 120.0104 119.9928 119.9961 110.9708 110.6503 110.533 108.861 108.8229 106.8892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 22 22 10 10 10 9 9 11 11 6 6 11 11 6 6 9 9 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 4 4 12 12 4 4 10 10 5 5 5 25 25 25 26 26 26 4 4 15 15 4 4 14 14 2 2 6 6 6 6 29 29 10 10 30 30 9 9 31 31 9 9 32 32 12 12 39 39 14 14 41 41 15 15 42 42 2 2 2 43 43 43 44 44 44 1 1 1 1 1 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 8 8 8 11 11 10 10 22 22 22 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 7 27 28 3 4 6 13 24 43 44 10 12 10 12 14 15 14 15 1 3 1 3 8 25 26 8 25 26 33 34 35 33 34 35 36 37 38 36 37 38 2 13 2 13 18 29 18 29 1 27 28 1 27 28 1 27 28 20 31 20 31 21 32 21 32 19 30 19 30 19 39 19 39 18 40 18 40 23 41 23 41 23 42 23 42 13 40 13 40 21 45 21 45 20 45 20 45 46 47 48 46 47 48 46 47 48 179.9995 59.304 -59.0332 -0.0072 178.6092 119.9791 -59.991 -150.6045 89.5052 -30.3744 89.9806 -89.994 -90.0114 90.014 30.0071 -150.0328 -150.0007 29.9594 1.4304 179.9994 -178.5616 0.0073 179.2769 59.3262 -58.2817 -58.23 -178.1807 64.2113 -176.6698 62.1781 -58.9073 60.8338 -60.3184 178.5962 73.3571 -50.4386 -170.51 -164.1452 72.0592 -48.0122 0.0316 -179.9982 -179.9953 -0.025 179.9889 -0.4602 0.0154 179.5663 179.2649 -60.6119 61.5479 -59.7407 60.3825 -177.4577 55.5501 175.6733 -62.1669 179.9787 0.6682 0.0209 -179.2897 -179.9674 6.6856 -0.0096 -173.3565 179.9947 -0.5605 0.0234 179.4682 -0.0041 179.9207 -179.5657 0.3591 -0.0131 179.8873 -179.4677 0.4327 -0.0183 -179.9341 179.3443 -0.5715 -0.0042 -178.5686 173.9357 -4.6287 0.0033 -179.8971 -179.9215 0.1781 0.0054 179.6995 179.9213 -0.3847 0.006 -179.688 178.5723 -1.1217 -179.321 -58.3621 59.8468 -59.9597 60.9992 179.2081 59.2971 -179.744 -61.5351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16034 LenP2D= 49266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.52D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00123 0.00377 0.00456 0.00539 0.00785 0.00872 0.00887 0.01204 0.01360 0.01577 0.01743 0.01968 0.02077 0.02131 0.02152 0.02155 0.02157 0.02158 0.02159 0.02162 0.02186 0.02212 0.02233 0.02265 0.02280 0.02292 0.02362 0.02386 0.02397 0.02435 0.02597 0.04399 0.05489 0.05558 0.05677 0.05708 0.05738 0.05748 0.05782 0.06906 0.07073 0.07080 0.07477 0.07527 0.09187 0.11095 0.11173 0.12688 0.13419 0.14199 0.14678 0.15739 0.15929 0.15982 0.15992 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16010 0.16023 0.16032 0.16047 0.16055 0.16086 0.16128 0.17690 0.18456 0.21434 0.21774 0.21888 0.22011 0.22032 0.22395 0.22602 0.23264 0.23800 0.24114 0.24943 0.25007 0.25096 0.25137 0.26196 0.30209 0.30898 0.32274 0.33261 0.33402 0.33707 0.33918 0.33957 0.34013 0.34060 0.34111 0.34159 0.34166 0.34218 0.34234 0.34275 0.34309 0.34372 0.34438 0.34863 0.35254 0.35264 0.35268 0.35272 0.35294 0.35335 0.35428 0.35710 0.35828 0.36562 0.36717 0.37497 0.39192 0.41265 0.41902 0.42483 0.43093 0.43319 0.43526 0.45818 0.46454 0.46681 0.46820 0.47019 0.48333 0.48894 0.49451 0.50295 0.51338 0.53443 0.78015 0.90645 RFO step: Lambda=-1.39105715D-08. 1 2 3 0.00137445 0.00000181 0.00000000 0.00000052 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.80787 2.64930 2.63716 2.79234 2.37585 2.74510 2.73229 2.64644 2.79801 2.79106 2.79260 2.69180 2.65800 2.89921 2.08821 2.11594 2.08637 2.08570 2.68788 2.68852 2.67738 2.67193 2.06937 2.67164 2.06693 2.66409 2.06576 2.66705 2.05973 2.08802 2.11686 2.08677 2.08457 2.11769 2.08705 2.66793 2.06825 2.07076 2.66999 2.07109 2.66984 2.07131 2.88363 2.09643 2.09660 2.06975 2.08864 2.08432 2.08471 2.01178 2.06241 2.06661 2.06330 2.15054 1.96164 1.97858 1.95080 2.09073 2.09845 2.09382 1.94135 1.89262 1.96726 1.88646 1.90415 1.86891 1.84097 1.90989 1.89946 1.93456 1.97989 1.89748 2.06925 2.13809 2.07567 2.01946 2.17711 2.08661 2.14505 1.91783 2.22018 2.10587 2.06626 2.11106 2.09103 2.10674 2.08542 2.10321 2.09600 2.08398 2.09091 2.09185 2.10021 1.91143 1.98108 1.91635 1.88164 1.88433 1.88633 1.93034 1.97194 1.90964 1.88589 1.87768 1.88547 2.08224 2.09711 2.10383 2.10679 2.08094 2.09546 2.10650 2.07863 2.09806 2.11750 2.07167 2.09402 1.86112 1.90832 1.90712 1.94341 1.94600 1.89723 2.07258 2.10490 2.10571 1.92116 1.93029 1.93116 1.89588 1.89569 1.88874 -2.89578 1.30549 -0.76575 -0.02489 3.13265 3.12917 -0.00974 -3.13979 1.04029 -1.03425 1.71221 -1.40900 -1.35259 1.80939 -0.16395 2.95779 2.89675 -0.26470 -0.08882 3.06958 3.13352 0.00874 2.77014 0.69800 -1.36801 -1.27985 2.93120 0.86519 -3.05140 1.12806 -0.98521 0.98400 -1.11972 3.05020 1.01552 -1.10101 3.08089 -3.02886 1.13779 -0.96349 0.01607 -3.12806 3.13734 -0.00679 3.12397 -0.01695 0.00280 -3.13812 -3.06875 -1.00328 1.13714 -0.99291 1.07256 -3.07021 1.03356 3.09903 -1.04374 3.11922 -0.02168 -0.00324 3.13904 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0.00008 0.00003 0.00006 0.00000 0.00001 -0.00001 -0.00005 -0.00007 -0.00008 0.00001 -0.00004 0.00005 0.00003 0.00000 0.00006 0.00003 -0.00009 -0.00007 -0.00004 -0.00002 0.00014 0.00004 0.00004 -0.00005 -0.00011 -0.00001 -0.00008 0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 0.00003 -0.00005 -0.00015 0.00002 0.00003 0.00006 0.00001 0.00000 -0.00001 -0.00007 -0.00005 0.00006 -0.00003 0.00005 -0.00001 -0.00003 -0.00002 0.00000 0.00005 0.00002 0.00001 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00010 0.00004 0.00000 -0.00009 0.00009 0.00030 0.00001 0.00006 -0.00004 -0.00001 0.00005 -0.00017 0.00009 0.00005 0.00010 -0.00001 -0.00004 0.00005 -0.00003 0.00006 0.00002 -0.00009 0.00000 -0.00002 0.00006 -0.00004 0.00004 0.00003 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00004 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00134 0.00131 0.00129 0.00005 0.00002 -0.00060 -0.00055 0.00040 0.00039 0.00040 -0.00030 -0.00035 -0.00038 -0.00043 0.00073 0.00084 0.00081 0.00092 0.00038 0.00034 0.00030 0.00026 -0.00214 -0.00221 -0.00225 -0.00178 -0.00186 -0.00189 0.00045 0.00049 0.00044 0.00013 0.00017 0.00012 -0.00122 -0.00116 -0.00118 -0.00074 -0.00068 -0.00070 0.00005 0.00000 0.00010 0.00004 0.00002 0.00005 -0.00002 0.00001 -0.00123 -0.00123 -0.00128 -0.00115 -0.00116 -0.00121 -0.00116 -0.00116 -0.00121 0.00006 0.00005 -0.00006 -0.00006 -0.00003 -0.00004 0.00008 0.00007 -0.00010 -0.00011 -0.00004 -0.00005 0.00000 -0.00001 -0.00003 -0.00005 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00010 0.00006 0.00007 0.00003 -0.00007 -0.00003 -0.00006 -0.00002 -0.00010 -0.00009 -0.00008 -0.00011 -0.00010 -0.00009 -0.00009 -0.00008 -0.00007 2.80790 2.64925 2.63702 2.79236 2.37588 2.74517 2.73230 2.64645 2.79800 2.79099 2.79255 2.69186 2.65797 2.89927 2.08819 2.11591 2.08636 2.08570 2.68793 2.68853 2.67739 2.67197 2.06937 2.67166 2.06694 2.66408 2.06576 2.66708 2.05973 2.08804 2.11687 2.08677 2.08458 2.11770 2.08707 2.66792 2.06825 2.07077 2.67000 2.07109 2.66982 2.07132 2.88363 2.09643 2.09660 2.06975 2.08865 2.08432 2.08471 2.01188 2.06245 2.06661 2.06321 2.15063 1.96194 1.97859 1.95086 2.09069 2.09844 2.09387 1.94117 1.89272 1.96730 1.88656 1.90414 1.86886 1.84101 1.90985 1.89952 1.93458 1.97980 1.89748 2.06923 2.13816 2.07563 2.01950 2.17714 2.08654 2.14504 1.91783 2.22019 2.10586 2.06626 2.11106 2.09105 2.10676 2.08537 2.10323 2.09602 2.08394 2.09092 2.09182 2.10023 1.91141 1.98111 1.91639 1.88161 1.88431 1.88633 1.93034 1.97194 1.90970 1.88585 1.87768 1.88545 2.08221 2.09712 2.10385 2.10681 2.08090 2.09548 2.10651 2.07861 2.09806 2.11752 2.07163 2.09404 1.86113 1.90830 1.90710 1.94342 1.94600 1.89725 2.07255 2.10490 2.10573 1.92115 1.93031 1.93114 1.89588 1.89569 1.88875 -2.89444 1.30680 -0.76446 -0.02484 3.13267 3.12856 -0.01029 -3.13939 1.04068 -1.03386 1.71191 -1.40935 -1.35297 1.80896 -0.16323 2.95863 2.89755 -0.26378 -0.08845 3.06992 3.13381 0.00900 2.76800 0.69579 -1.37026 -1.28163 2.92934 0.86329 -3.05095 1.12855 -0.98477 0.98413 -1.11955 3.05031 1.01431 -1.10217 3.07972 -3.02960 1.13710 -0.96419 0.01613 -3.12806 3.13744 -0.00675 3.12399 -0.01690 0.00277 -3.13812 -3.06998 -1.00451 1.13586 -0.99407 1.07140 -3.07142 1.03240 3.09787 -1.04495 3.11928 -0.02163 -0.00329 3.13898 -3.11924 0.04447 0.00255 -3.11693 -3.13810 0.00092 0.00634 -3.13783 0.00162 3.13937 -3.14070 -0.00294 -0.00198 3.13966 -3.14103 0.00062 0.00081 3.14030 -3.14146 -0.00197 0.00068 -3.14132 3.12006 -0.02194 -0.00202 3.13952 -3.13976 0.00178 0.00241 -3.14094 -3.13706 0.00278 -0.00317 3.14019 3.13884 -0.00099 -3.14052 -1.04541 1.04727 -1.06010 1.03501 3.12768 1.06225 -3.12583 -1.03315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.005926 0.001375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.784937e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 22 22 23 24 24 24 8 11 10 22 11 6 9 11 7 16 17 10 12 8 25 26 27 28 14 15 13 18 29 19 30 20 31 21 32 33 34 35 36 37 38 19 39 40 23 41 23 42 24 43 44 45 46 47 48 1.4859 1.4019 1.3955 1.4776 1.2572 1.4526 1.4459 1.4004 1.4806 1.477 1.4778 1.4244 1.4066 1.5342 1.105 1.1197 1.1041 1.1037 1.4224 1.4227 1.4168 1.4139 1.0951 1.4138 1.0938 1.4098 1.0932 1.4113 1.09 1.1049 1.1202 1.1043 1.1031 1.1206 1.1044 1.4118 1.0945 1.0958 1.4129 1.096 1.4128 1.0961 1.526 1.1094 1.1095 1.0953 1.1053 1.103 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 7 7 16 4 4 10 5 5 5 8 8 25 1 1 1 7 7 27 4 4 14 2 2 6 1 1 3 6 6 18 10 10 19 9 9 20 9 9 21 5 5 5 33 33 34 5 5 5 36 36 37 12 12 19 13 13 18 14 14 23 15 15 23 2 2 2 24 24 43 20 20 21 22 22 22 46 46 47 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 11 22 9 11 11 16 17 17 10 12 12 8 25 26 25 26 26 7 27 28 27 28 28 14 15 15 6 13 13 3 4 4 18 29 29 19 30 30 20 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 39 39 18 40 40 23 41 41 23 42 42 24 43 44 43 44 44 21 45 45 46 47 48 47 48 48 115.2664 118.1673 118.4081 118.2185 123.2168 112.3935 113.3645 111.7725 119.7903 120.2325 119.967 111.2309 108.4393 112.7156 108.0861 109.0997 107.0804 105.4795 109.4285 108.8311 110.842 113.4391 108.7178 118.5594 122.5038 118.9272 115.7064 124.7393 119.5541 122.902 109.8836 127.2071 120.6573 118.3879 120.9548 119.8069 120.7074 119.4855 120.5052 120.0918 119.403 119.8002 119.8544 120.3332 109.5167 113.5076 109.7989 107.8103 107.9641 108.0786 110.6003 112.9839 109.4145 108.0534 107.5831 108.0296 119.3035 120.1558 120.5403 120.71 119.2292 120.0607 120.6934 119.0967 120.2098 121.3237 118.6979 119.9784 106.6341 109.3388 109.2698 111.3491 111.4978 108.7035 118.7499 120.6019 120.6482 110.0744 110.5972 110.6474 108.626 108.615 108.2169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 22 22 10 10 10 9 9 11 11 6 6 11 11 6 6 9 9 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 4 4 12 12 4 4 10 10 5 5 5 25 25 25 26 26 26 4 4 15 15 4 4 14 14 2 2 6 6 6 6 29 29 10 10 30 30 9 9 31 31 9 9 32 32 12 12 39 39 14 14 41 41 15 15 42 42 2 2 2 43 43 43 44 44 1 1 1 1 1 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 8 8 11 11 10 10 22 22 22 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 27 28 3 4 6 13 24 43 44 10 12 10 12 14 15 14 15 1 3 1 3 8 25 26 8 25 26 33 34 35 33 34 35 36 37 38 36 37 38 2 13 2 13 18 29 18 29 1 27 28 1 27 28 1 27 28 20 31 20 31 21 32 21 32 19 30 19 30 19 39 19 39 18 40 18 40 23 41 23 41 23 42 23 42 13 40 13 40 21 45 21 45 20 45 20 45 46 47 48 46 47 48 46 47 -165.9161 74.7988 -43.8745 -1.4261 179.4877 179.288 -0.558 -179.8969 59.6042 -59.2584 98.1023 -80.73 -77.4976 103.6701 -9.3938 169.4687 165.9713 -15.1662 -5.0893 175.874 179.5373 0.5006 158.7176 39.9926 -78.3812 -73.3298 167.9452 49.5715 -174.8325 64.6332 -56.4483 56.3792 -64.1552 174.7633 58.1852 -63.0833 176.5222 -173.541 65.1905 -55.204 0.9209 -179.2246 179.7563 -0.3892 178.9904 -0.9711 0.1602 -179.8013 -175.8264 -57.4834 65.1534 -56.8897 61.4533 -175.9099 59.2185 177.5614 -59.8018 178.7184 -1.2423 -0.1855 179.8537 -178.7173 2.5502 0.1412 -178.5913 -179.7939 0.059 0.3656 -179.7815 0.0925 179.8736 -179.947 -0.166 -0.1145 179.8894 -179.9692 0.0347 0.0485 179.9263 -179.9905 -0.1127 0.0402 -179.9824 178.7666 -1.256 -0.1158 179.8802 -179.896 0.1 0.1324 -179.9661 -179.744 0.1574 -0.1773 179.9213 179.8456 -0.0558 -179.9328 -59.8926 60.0085 -60.7329 59.3073 179.2084 60.8674 -179.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 AuxInfo=1/0/N:24,16,17,22,23,20,21,18,19,14,15,12,13,7,8,9,6,10,11,5,4,3,2,1/E:(2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:48OOO1NNC3CCC3C3C3C3C3C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s7;s4;s2s6;s1s3s4;s6;s10;s9;s9;s5;s5;s12;s13s18;s14;s15;s2;s20s21;s22;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.615566 0.000000 2.281503 4.377211 0.000000 2.332529 2.808327 2.344784 0.000000 3.685838 6.641820 5.041916 6.011035 0.000000 2.722416 2.399091 3.642107 1.439500 6.245009 0.000000 2.391906 5.341767 4.171665 4.714299 1.462489 4.816387 0.000000 1.421583 4.764037 2.675255 3.637416 2.453623 4.143137 1.520365 0.000000 3.668252 3.465543 2.826554 1.442664 7.278416 2.483400 6.057630 4.841288 0.000000 3.332008 1.363202 4.441162 2.425833 6.544449 1.373673 5.125552 4.657301 3.303699 0.000000 1.378392 3.474349 1.230617 1.413525 4.829482 2.495254 3.678405 2.383055 2.461072 3.322819 0.000000 3.343472 3.667797 4.419840 2.409623 6.591811 1.374477 5.165134 4.678447 3.285967 2.415969 3.304686 0.000000 4.335182 2.377397 5.747233 3.697723 7.168984 2.379002 5.744400 5.593405 4.544691 1.394959 4.573721 2.789671 0.000000 4.714420 4.112611 4.102185 2.416196 8.375947 2.863052 7.086333 5.978973 1.371742 3.686565 3.645699 3.254087 4.651605 0.000000 4.189042 4.057853 2.652065 2.416520 7.523909 3.669930 6.469281 5.095487 1.371929 4.291094 2.849325 4.598186 5.621912 2.416100 0.000000 4.794622 7.458615 6.413090 7.114232 1.462525 7.114770 2.402733 3.755172 8.458919 7.286323 6.059545 7.336928 7.673607 9.479836 8.817472 0.000000 4.146833 6.711139 5.081108 6.338455 1.462371 6.747797 2.402574 2.854828 7.485695 6.906299 5.084968 7.345245 7.662360 8.710221 7.492219 2.402519 0.000000 4.344132 4.152865 5.730829 3.687136 7.212429 2.379521 5.779930 5.611170 4.531780 2.789786 4.560637 1.394938 2.415885 4.316838 5.859624 7.721876 8.060388 0.000000 4.762205 3.653241 6.292010 4.186627 7.482656 2.747193 6.047083 6.015310 5.046242 2.416094 5.079151 2.415898 1.394898 4.915118 6.290118 7.883803 8.206664 1.394693 0.000000 5.978920 5.164744 5.000847 3.690810 9.602784 4.234188 8.365350 7.168625 2.375079 4.922094 4.794501 4.602785 5.844690 1.394904 2.789887 10.765075 9.847614 5.578336 6.132220 0.000000 5.574046 5.121369 3.900518 3.690996 8.869443 4.816580 7.849532 6.450230 2.375107 5.389826 4.220755 5.633727 6.642990 2.789688 1.394968 10.186675 8.788771 6.842289 7.280866 2.415906 0.000000 3.848894 1.425744 4.932392 3.851364 6.142550 3.461106 4.978332 4.688197 4.699334 2.378223 4.093314 4.634013 2.962737 5.486872 5.122579 6.809187 6.069898 4.959447 4.271831 6.549166 6.247286 0.000000 6.337785 5.597381 4.919373 4.184903 9.821693 5.042600 8.699181 7.369909 2.742239 5.652880 5.024688 5.635464 6.738274 2.415815 2.416034 11.083038 9.882310 6.723566 7.213048 1.394693 1.394809 6.881237 0.000000 4.235269 2.393811 4.805107 4.364863 6.173863 4.441565 5.244326 4.771908 5.019730 3.604589 4.307950 5.733416 4.422958 6.020212 5.033474 6.974607 5.749433 6.280258 5.726029 6.925398 6.087410 1.513817 6.954619 0.000000 2.624333 5.642982 4.566998 4.798736 2.110120 4.712603 1.097723 2.138425 6.179014 5.158666 3.930139 4.764510 5.618960 7.050175 6.778443 2.652190 3.360833 5.259630 5.665648 8.374159 8.146709 5.432770 8.857502 5.944476 0.000000 2.609143 4.792281 4.578211 4.766697 2.130328 4.662481 1.098708 2.153657 6.145543 4.675700 3.924308 5.139846 5.169304 7.154224 6.599344 2.668189 2.715157 5.592809 5.606382 8.455989 7.992074 4.209267 8.823043 4.551913 1.754237 0.000000 2.064814 5.602280 2.640674 3.974864 2.720307 4.644317 2.162632 1.096745 5.034522 5.392367 2.659564 4.995016 6.357899 6.127469 5.233158 4.071106 3.240210 6.024719 6.635726 7.248962 6.510562 5.686304 7.413899 5.747711 2.479112 3.067148 0.000000 2.028503 4.721555 2.603145 3.912646 2.749659 4.587381 2.180004 1.094058 4.962395 4.924562 2.614379 5.361988 5.968325 6.225499 4.952573 4.107832 2.549275 6.334191 6.599744 7.316938 6.269745 4.509934 7.335668 4.250494 3.067431 2.529733 1.788118 0.000000 3.524942 4.553331 4.305032 2.643551 6.672564 2.155773 5.328354 4.736159 3.351451 3.402615 3.356468 1.085907 3.875543 3.250086 4.622045 7.483181 7.502099 2.149854 3.397272 4.520612 5.588794 5.536002 5.547036 6.504051 4.837974 5.520170 4.809285 5.503933 0.000000 5.108078 2.627766 6.531313 4.585750 7.674401 3.373246 6.310726 6.270696 5.364970 2.163914 5.398853 3.876154 1.086601 5.493959 6.325759 8.077869 8.063543 3.394518 2.145112 6.592017 7.299817 2.855084 7.416506 4.330314 6.273700 5.585545 7.129434 6.534902 4.962000 0.000000 4.846503 4.229536 4.691052 2.697050 8.480553 2.618468 7.122864 6.187583 2.177392 3.483976 4.012691 2.611193 4.180682 1.082650 3.415662 9.469119 8.969307 3.486806 4.181735 2.119802 3.871295 5.602507 3.376370 6.380829 6.938509 7.157912 6.358982 6.586581 2.631935 5.083038 0.000000 3.914164 4.068847 2.173797 2.709862 6.935321 4.035065 6.007075 4.591928 2.183099 4.523726 2.650502 5.092164 5.911356 3.417095 1.082660 8.271092 6.734116 6.356875 6.701944 3.867467 2.110309 4.878943 3.368271 4.518901 6.472769 6.137343 4.774539 4.250235 5.168427 6.544183 4.347145 0.000000 5.728160 8.456821 7.146974 8.060383 2.113922 8.147898 3.361985 4.562274 9.364707 8.340515 6.927653 8.377191 8.759246 10.425094 9.634880 1.095697 2.669601 8.794376 8.978566 11.680319 10.980862 7.770308 11.932075 7.811389 3.644689 3.693270 4.737731 4.798272 8.470867 9.149033 10.456923 9.028061 0.000000 4.987731 7.161341 6.751239 7.238451 2.133404 7.109309 2.703867 4.113985 8.609743 7.072957 6.290914 7.421230 7.351625 9.624898 8.991118 1.096034 2.688973 7.687477 7.653992 10.928148 10.374366 6.344430 11.265665 6.528902 3.058411 2.502302 4.668970 4.349515 7.720660 7.618477 9.594775 8.435148 1.777311 0.000000 4.933740 7.692363 6.698158 7.191516 2.113306 7.064195 2.653668 4.062429 8.568390 7.325941 6.236444 7.080279 7.593938 9.475455 9.068710 1.095802 3.362033 7.357452 7.609264 10.795191 10.440011 7.159331 11.231074 7.525901 2.428565 3.005390 4.266958 4.655184 7.163581 8.060307 9.353399 8.636100 1.756171 1.777158 0.000000 3.966403 6.626611 4.404776 5.987291 2.128832 6.619739 2.790506 2.635741 6.994611 6.890150 4.647931 7.288896 7.811568 8.271701 6.844695 3.355544 1.094375 8.165574 8.403724 9.318684 8.078869 6.139147 9.233584 5.670781 3.761124 3.261567 2.836295 2.087220 7.365904 8.280309 8.641630 6.027064 3.590616 3.747148 4.204452 0.000000 4.171296 6.168718 5.246790 6.254921 2.138270 6.557469 2.621062 3.117058 7.414329 6.500731 5.125340 7.280656 7.202073 8.641823 7.428665 2.789580 1.096275 7.913310 7.877287 9.786655 8.734110 5.350351 9.827401 4.965874 3.657075 2.472500 3.796574 2.654364 7.591893 7.475158 8.899093 6.653891 3.200884 2.629858 3.779238 1.788324 0.000000 5.226688 7.769240 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9.151951 9.059056 11.206295 10.424432 7.620186 11.423098 7.508469 4.214672 3.748210 4.241662 3.831119 8.872378 8.576746 10.026858 8.376121 2.399167 3.098937 3.650132 1.781197 1.800468 0.000000 5.163690 5.325668 6.697050 4.657160 7.792122 3.440508 6.451834 6.402779 5.338946 3.933547 5.515300 2.179869 3.448690 5.121491 6.576902 8.077875 8.913121 1.094470 2.182068 6.201200 7.438257 6.228544 7.292151 7.623371 5.707797 6.437094 6.648602 7.258764 2.527005 4.344190 4.387880 7.040080 9.120922 8.123441 7.475710 8.991037 9.012852 9.856553 0.000000 5.608427 4.654636 7.422047 5.370523 7.797938 3.917985 6.457569 6.776135 6.179308 3.437455 6.168120 3.434467 2.170828 5.819787 7.580493 7.929322 8.719493 2.178046 1.095800 6.967039 8.481079 4.966592 8.232236 6.489618 5.861522 6.031360 7.368008 7.490509 4.351989 2.487217 4.838184 8.080413 9.020185 7.628778 7.519777 8.929041 8.504342 9.706573 2.516871 0.000000 6.904099 5.524405 6.350918 4.630742 10.612656 4.836402 9.222033 8.270389 3.444849 5.306474 5.897131 5.135088 5.996333 2.165943 3.922210 11.631705 11.048663 5.842833 6.233704 1.095972 3.430427 6.458965 2.180765 6.954853 9.218886 9.016795 8.648535 8.362510 5.180629 6.635523 2.479419 5.011990 12.620003 11.745161 11.520771 10.506372 11.089407 12.098602 6.382952 7.012434 0.000000 6.448572 6.604362 4.585799 4.673945 9.726429 5.910528 8.693435 7.271519 3.437598 6.804833 5.057123 6.502875 8.064094 3.908209 2.163094 11.049698 9.928789 7.808725 8.497621 3.429017 1.096089 7.823107 2.178308 7.768347 8.971608 8.846415 7.289693 7.049552 6.124247 8.848543 5.001322 2.488311 11.795832 11.490229 11.081572 9.081930 10.288607 10.781718 8.420634 9.539005 4.343560 0.000000 5.215224 2.121287 6.144227 4.728827 7.498019 4.083270 6.233142 6.204093 5.227232 2.752270 5.285654 5.107515 2.845743 4.988254 6.380573 8.157598 7.625057 5.164384 4.196219 5.971924 7.164925 1.109384 7.004644 2.189027 6.455777 5.350018 7.199958 6.199355 6.103052 2.343514 4.348500 6.843922 9.166267 7.728405 8.376218 7.484630 7.087312 8.698973 6.192606 4.713758 6.151235 8.116339 0.000000 4.366845 2.120474 5.726024 4.723863 5.926768 4.073532 4.773417 5.056808 5.641008 2.748795 4.855798 5.099596 2.847319 5.804870 6.746209 6.481203 6.040510 5.160988 4.196838 6.998626 7.789399 1.109471 7.917866 2.190960 5.058096 3.775540 6.117180 5.096144 6.093554 2.352525 5.250835 6.955125 7.467533 5.980318 6.775451 6.055873 5.431855 7.088183 6.189049 4.717334 7.377569 8.681656 1.803064 0.000000 7.589404 6.853965 6.264520 5.393216 11.195306 6.184378 9.962228 8.723364 3.948274 6.896953 6.300444 6.611545 7.898734 3.446812 3.453948 12.401886 11.490779 7.647676 8.228941 2.184363 2.184784 7.915417 1.095263 8.046732 10.108918 9.927614 8.914552 8.628219 6.369036 8.605040 4.341571 4.351078 13.276346 12.685406 12.363412 10.755636 11.686454 12.452111 8.184225 9.136323 2.521924 2.518840 7.858560 8.881760 0.000000 5.920486 3.382713 6.452507 5.935791 7.350288 5.769068 6.425269 6.417360 6.441877 4.596394 5.982463 7.025563 5.034780 6.567469 7.235172 8.113013 6.978575 7.325329 6.445970 7.444945 8.033383 2.169777 8.144173 1.105263 7.019144 5.444093 7.492174 6.021136 7.921287 4.525719 6.256898 7.432957 8.946212 7.623934 8.647079 6.743750 6.255724 7.943726 8.397385 6.998718 7.794027 8.778925 2.535526 2.538659 8.955614 0.000000 5.280218 2.658075 5.307236 4.752015 7.476454 4.878590 6.405352 5.985128 4.967353 3.988577 4.945471 6.221396 4.814567 5.086639 5.640125 8.466389 7.207735 6.784671 6.177048 5.840953 6.322061 2.174693 6.427953 1.102975 6.987002 5.620785 6.961090 5.545049 6.984879 4.648639 4.970718 5.918464 9.334319 8.194458 8.909486 6.752528 6.727062 8.227835 7.870915 6.925817 6.260091 7.048449 2.533171 3.106112 7.214351 1.793566 0.000000 4.455354 2.659879 4.823827 4.750328 5.916731 4.873941 5.012485 4.799906 5.400281 3.989254 4.490348 6.218582 4.818317 5.885809 6.049675 6.883055 5.522186 6.785651 6.180626 6.881118 7.018250 2.175482 7.406672 1.103180 5.735605 4.167352 5.847556 4.290790 6.980374 4.655342 5.772939 6.047973 7.690326 6.588776 7.441005 5.140575 4.970967 6.518888 7.871774 6.931203 7.461107 7.689186 3.105374 2.535592 8.310115 1.793609 1.787269 0.000000 0.3066464 0.1456474 0.1286720 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= 278 278 278 278 278 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15898 LenP2D= 48602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.23D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 279 279 279 279 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1071.66044177150 -1071.63369184797 0.026749923528 -1071.95089094576 -0.317199097796 -1071.98445277075 -0.033561824987 -1072.12780057638 -0.143347805630 -1072.13446814616 -0.006667569775 -1072.13551274196 -0.001044595802 -1072.13568427284 -0.000171530881 -1072.13569405014 -0.000009777303 -1072.13584868626 -0.000154636117 -1072.13585295118 -0.000004264918 -1072.13585036709 0.000002584084 -1072.13585376036 -0.000003393265 -1072.13585387428 -0.000000113925 -1072.13585387799 -0.000000003705 -1072.13585387826 -0.000000000271 -1072.13585387825 0.000000000012 -1072.13585387829 -0.000000000043 -1072.13585388 18 1.068537850733e+03 -6.708485957625e+03 2.463468008962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.31190529e-01 1.43336829e+00 -5.04241776e-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 48 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019247523 0.042681305 0.003786443 0.022254412 -0.030416352 -0.002531726 -0.004093138 -0.040352805 0.002065713 -0.018121230 -0.012171472 -0.000229261 -0.001076996 -0.004235320 0.003896333 0.000146582 -0.050034543 0.006687215 0.008510096 0.000712256 0.009419996 -0.013922396 -0.015542409 -0.000111495 -0.050093795 0.020133489 0.004392810 -0.002817938 0.031021160 -0.011081772 0.017401866 0.029327102 -0.002960206 0.001002571 0.017247318 0.020421776 -0.001507152 0.016498794 -0.001221861 0.029995593 0.011722969 0.013492496 0.014405074 -0.030790337 -0.027453387 -0.004509070 -0.002154241 0.010090658 -0.009375830 -0.015051581 0.001601725 0.000587893 0.006439061 0.015835263 -0.000954129 0.010113312 -0.001412993 0.009530649 0.003096276 0.002574057 0.003069695 -0.006379580 -0.003325479 -0.019776469 0.003816856 -0.016599268 0.015387954 -0.007260654 0.000223169 0.005075971 -0.005752077 -0.001301362 -0.001248125 0.001604392 0.005630781 0.001414548 0.008513091 -0.012837149 -0.002454985 -0.006114071 0.002454440 -0.003221782 -0.007310282 -0.003418203 -0.000115158 -0.006526090 0.001732605 -0.000540617 0.001135493 -0.006383077 -0.006909682 0.005795710 0.001391170 -0.007323341 0.002320918 0.003813813 -0.004143883 -0.004053358 -0.000982344 -0.002437097 0.010412103 -0.010729063 0.002307175 0.003637782 0.004616392 0.005796363 -0.002379735 -0.000246295 0.003213723 0.006760395 -0.012984565 -0.006113355 0.000431096 0.001111936 0.000075495 0.002924972 0.005719539 -0.000307861 0.006484639 0.000180997 0.004957861 0.003276477 0.002519868 0.000138072 -0.005341541 -0.003253765 -0.001655006 0.008710387 -0.005172773 -0.004502601 0.002960932 0.006346063 0.006292357 -0.002740356 -0.000371909 -0.005752087 0.001597610 -0.004306806 0.004177781 -0.000057870 -0.004642304 -0.002015531 -0.004711221 0.003551806 0.050093795 0.012379513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.17347320381 -1072.17346402597 0.000009177840 -1072.17362851851 -0.000164492540 -1072.17363038254 -0.000001864031 -1072.17362928119 0.000001101349 -1072.17363207919 -0.000002797997 -1072.17363227269 -0.000000193505 -1072.17363227542 -0.000000002725 -1072.17363227547 -0.000000000048 -1072.17363227550 -0.000000000038 -1072.17363228 10 1.066839629778e+03 -6.636428152987e+03 2.428640184474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 V V V V V V V V V V V V V V V V V V V -18.796061 -18.792399 -18.741424 -14.047632 -13.991924 -10.039486 -9.972373 -9.962361 -9.948977 -9.946697 -9.943639 -9.920180 -9.916157 -9.913963 -9.913204 -9.911108 -9.910631 -9.908238 -9.898399 -9.896089 -9.896089 -9.896000 -9.893497 -9.889185 -1.003552 -0.974499 -0.919847 -0.876758 -0.836656 -0.780339 -0.761502 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42 43 44 45 46 47 48 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.296741 -0.254991 -0.284460 -0.338207 -0.088972 0.234301 -0.357519 -0.253723 0.373125 0.292835 0.270271 -0.311912 -0.369825 -0.344114 -0.353660 -0.612007 -0.614273 -0.249085 -0.232360 -0.243438 -0.224857 -0.244354 -0.254678 -0.681519 0.227384 0.187492 0.236231 0.231631 0.259177 0.245509 0.251607 0.302595 0.222429 0.186827 0.228975 0.228971 0.185889 0.224122 0.230558 0.224748 0.221940 0.223654 0.209002 0.207888 0.225603 0.205862 0.239111 0.232955 0.00000 -7.26449663e-01 1.73337830e+00 -7.20253343e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8465 4.4058 -1.8307 5.1159 -129.2962 -138.4786 -133.6006 -1.9208 4.6308 -2.0351 4.4956 -4.6868 0.1912 -1.9208 4.6308 -2.0351 37.5639 74.6580 -11.1242 39.3305 -4.3253 -17.4516 12.1263 41.1201 -3.0550 -6.1214 -7256.2461 -2779.0759 -1654.9018 38.3996 -9.2439 -7.8610 67.2846 42.5774 37.8350 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0.000000033 -0.000001419 304.21489999999983 AuxInfo=1/0/N:24,16,17,22,23,20,21,18,19,14,15,12,13,7,8,9,6,10,11,5,4,3,2,1/E:(2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:48OOO1NNC3CCC3C3C3C3C3C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s7;s4;s2s6;s1s3s4;s6;s10;s9;s9;s5;s5;s12;s13s18;s14;s15;s2;s20s21;s22;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000060378 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:24,16,17,22,23,20,21,18,19,14,15,12,13,7,8,9,6,10,11,5,4,3,2,1/E:(2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:48OOO1NNC3CCC3C3C3C3C3C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s7;s4;s2s6;s1s3s4;s6;s10;s9;s9;s5;s5;s12;s13s18;s14;s15;s2;s20s21;s22;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21515.inp" -scrdir="/scratch/" chk=000060378-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000060378 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000047 0.114295 0.025014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.600175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2068.7746977240 288 672 288 88 88 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 48 48 48 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 0 304.21489999999983 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6.192607 4.713758 6.151236 8.116339 0.000000 4.366844 2.120474 5.726024 4.723863 5.926769 4.073532 4.773417 5.056808 5.641008 2.748796 4.855798 5.099596 2.847319 5.804870 6.746209 6.481203 6.040510 5.160988 4.196839 6.998627 7.789399 1.109470 7.917867 2.190960 5.058096 3.775540 6.117180 5.096145 6.093555 2.352525 5.250835 6.955125 7.467533 5.980319 6.775451 6.055874 5.431854 7.088183 6.189049 4.717334 7.377569 8.681657 1.803063 0.000000 7.589404 6.853965 6.264521 5.393216 11.195306 6.184378 9.962228 8.723363 3.948274 6.896954 6.300444 6.611545 7.898734 3.446812 3.453948 12.401886 11.490779 7.647675 8.228941 2.184363 2.184784 7.915417 1.095263 8.046731 10.108918 9.927614 8.914552 8.628220 6.369036 8.605040 4.341571 4.351078 13.276345 12.685406 12.363412 10.755636 11.686454 12.452112 8.184224 9.136323 2.521924 2.518840 7.858560 8.881760 0.000000 5.920485 3.382712 6.452507 5.935790 7.350288 5.769068 6.425269 6.417360 6.441876 4.596393 5.982462 7.025563 5.034779 6.567469 7.235172 8.113012 6.978574 7.325328 6.445970 7.444944 8.033383 2.169776 8.144173 1.105262 7.019143 5.444093 7.492173 6.021136 7.921287 4.525719 6.256898 7.432956 8.946211 7.623934 8.647079 6.743750 6.255724 7.943727 8.397385 6.998717 7.794026 8.778925 2.535525 2.538659 8.955613 0.000000 5.280217 2.658074 5.307236 4.752014 7.476454 4.878589 6.405351 5.985127 4.967353 3.988576 4.945470 6.221395 4.814566 5.086640 5.640125 8.466388 7.207735 6.784670 6.177048 5.840953 6.322061 2.174692 6.427954 1.102975 6.987001 5.620784 6.961089 5.545050 6.984879 4.648639 4.970718 5.918463 9.334319 8.194457 8.909486 6.752528 6.727062 8.227835 7.870914 6.925816 6.260091 7.048449 2.533170 3.106112 7.214351 1.793565 0.000000 4.455353 2.659878 4.823827 4.750328 5.916731 4.873941 5.012485 4.799905 5.400280 3.989254 4.490348 6.218582 4.818317 5.885809 6.049675 6.883054 5.522185 6.785651 6.180626 6.881118 7.018250 2.175482 7.406672 1.103180 5.735604 4.167352 5.847556 4.290790 6.980374 4.655342 5.772939 6.047973 7.690326 6.588776 7.441006 5.140575 4.970967 6.518888 7.871774 6.931203 7.461107 7.689186 3.105374 2.535592 8.310115 1.793608 1.787268 0.000000 C19H24N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:24,16,17,22,23,20,21,18,19,14,15,12,13,7,8,9,6,10,11,5,4,3,2,1/E:(2,3)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,22.1/rA:48OOO1NNC3CCC3C3C3C3C3C3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s7;s4;s2s6;s1s3s4;s6;s10;s9;s9;s5;s5;s12;s13s18;s14;s15;s2;s20s21;s22;s7;s7;s8;s8;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3066464 0.1456474 0.1286720 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= 18528 NPrTT= 94104 LenC2= 15898 LenP2D= 48602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.23D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 279 279 279 279 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1071.71844318251 -1071.62496531826 0.093477864248 -1071.97799127699 -0.353025958729 -1072.04861575953 -0.070624482537 -1072.16337509921 -0.114759339680 -1072.17215885958 -0.008783760370 -1072.17327601114 -0.001117151556 -1072.17344563539 -0.000169624256 -1072.17346703269 -0.000021397298 -1072.17362747170 -0.000160439008 -1072.17363109707 -0.000003625370 -1072.17363028554 0.000000811526 -1072.17363137418 -0.000001088642 -1072.17363139795 -0.000000023769 -1072.17363139890 -0.000000000951 -1072.17363139900 -0.000000000101 -1072.17363139902 -0.000000000018 -1072.17363139909 -0.000000000070 -1072.17363140 18 1.066839575194e+03 -6.636428022571e+03 2.428640118253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 4.29D+02 1.20D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.26D+02 2.74D+00. 144 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 5.61D-01 5.65D-02. 144 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 2.38D-04 1.17D-03. 93 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 3.63D-08 2.00D-05. 9 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 3.84D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.71D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 681 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.716 16.853 239.131 2.493 -15.956 191.431 406.987 19.484 469.211 5.935 -34.034 336.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9219.500S Sun Jun 4 20:50:04 2017 -18.79607 -18.79241 -18.74142 -14.04765 -13.99192 -10.03949 -9.97237 -9.96236 -9.94899 -9.94670 -9.94364 -9.92018 -9.91615 -9.91395 -9.91321 -9.91111 -9.91063 -9.90824 -9.89840 -9.89609 -9.89608 -9.89600 -9.89350 -9.88918 -1.00355 -0.97450 -0.91985 -0.87676 -0.83665 -0.78034 -0.76150 -0.71222 -0.69388 -0.68789 -0.66823 -0.66661 -0.65698 -0.63673 -0.60052 -0.58807 -0.57206 -0.55597 -0.53831 -0.53346 -0.51868 -0.50566 -0.49409 -0.47258 -0.46498 -0.44150 -0.43510 -0.43319 -0.43037 -0.41794 -0.41222 -0.40528 -0.39989 -0.39720 -0.39009 -0.38328 -0.37905 -0.37153 -0.36068 -0.35976 -0.35337 -0.35254 -0.34812 -0.34140 -0.33602 -0.32653 -0.32380 -0.32345 -0.32214 -0.31952 -0.30916 -0.30864 -0.29373 -0.29233 -0.28445 -0.28163 -0.25935 -0.24266 -0.23793 -0.21815 -0.21510 -0.19939 -0.18483 -0.16232 -0.04891 -0.03556 -0.03372 -0.02404 0.01160 0.04122 0.04905 0.07515 0.08323 0.08799 0.08904 0.10178 0.10502 0.10676 0.10897 0.11441 0.11820 0.12739 0.13032 0.13691 0.14014 0.14144 0.14601 0.14625 0.15110 0.15502 0.15673 0.15911 0.16181 0.16725 0.16854 0.17606 0.17937 0.18094 0.18278 0.19214 0.19342 0.19461 0.20610 0.21547 0.21840 0.22585 0.22968 0.23125 0.23569 0.24302 0.24787 0.25263 0.25955 0.26122 0.26481 0.26801 0.27440 0.27672 0.28657 0.29305 0.29436 0.29609 0.30849 0.31046 0.31444 0.31527 0.32086 0.33289 0.33479 0.34142 0.34464 0.34865 0.35295 0.35957 0.36653 0.36679 0.36895 0.36995 0.37541 0.37980 0.38284 0.38863 0.38900 0.39962 0.40538 0.40818 0.41662 0.42048 0.42286 0.42978 0.43603 0.43823 0.44703 0.45636 0.46311 0.47041 0.47521 0.48276 0.49577 0.50478 0.50949 0.52162 0.53114 0.53880 0.55386 0.57442 0.58740 0.59665 0.60719 0.61378 0.62336 0.63150 0.63960 0.64780 0.66994 0.67419 0.68763 0.70801 0.71429 0.72792 0.73350 0.75825 0.77377 0.79265 0.82486 0.83001 0.84312 0.86640 0.87252 0.87774 0.88124 0.89337 0.91904 0.92327 0.92895 0.93348 0.93754 0.94810 0.95143 0.96032 0.96921 0.99650 1.00936 1.01148 1.01851 1.02083 1.03613 1.04756 1.05458 1.06234 1.06840 1.07399 1.08055 1.09384 1.10076 1.11480 1.12756 1.13549 1.14014 1.14985 1.16505 1.17975 1.20816 1.23115 1.23551 1.24618 1.26204 1.28768 1.31968 1.35142 1.37061 1.39273 1.40509 1.48525 1.50381 1.51643 1.57323 1.69819 1.79545 1.82515 22.28745 22.35625 22.41410 22.49672 22.49954 22.54283 22.55635 22.56960 22.57142 22.58480 22.59197 22.62444 22.63582 22.64574 22.66143 22.68015 22.69839 22.77626 22.78707 31.51604 31.57141 41.52876 41.57284 41.57582 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 48 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.296673 -0.254949 -0.284449 -0.338146 -0.088868 0.234154 -0.357445 -0.253838 0.373072 0.292835 0.270161 -0.311770 -0.369814 -0.344036 -0.353665 -0.611985 -0.614442 -0.249102 -0.232353 -0.243435 -0.224898 -0.244374 -0.254663 -0.681543 0.227376 0.187484 0.236249 0.231661 0.259169 0.245490 0.251565 0.302600 0.222412 0.186816 0.228971 0.229017 0.185902 0.224143 0.230560 0.224749 0.221932 0.223666 0.209001 0.207906 0.225595 0.205867 0.239126 0.232968 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.296673 -0.254949 -0.284449 -0.338146 -0.088868 0.234154 0.057415 0.214073 0.373072 0.292835 0.270161 -0.052601 -0.124324 -0.092471 -0.051065 0.026213 0.024621 -0.018542 -0.007604 -0.021503 -0.001233 0.172533 -0.029068 -0.003582 0.00000 7.64829407e-01 1.79381190e+00 4.98311083e-01 2.66715948e+02 1.68525960e+01 2.39131031e+02 2.49345692e+00 -1.59556133e+01 1.91430597e+02 -14.7090 -5.5623 0.0003 0.0005 0.0008 1.5948 6.1930 13.9561 20.5997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.8955 12.6492 20.5178 33.6893 40.0609 59.3803 63.6135 71.8614 78.6666 82.6338 114.5960 125.8388 153.5485 160.1410 173.0677 206.8436 210.0314 221.5565 228.4008 242.8919 266.7410 287.9675 318.8872 329.7336 342.8556 366.1901 380.5416 401.9166 407.3678 430.3829 478.5470 491.6490 492.3943 541.5097 553.2882 586.6047 615.0561 630.1514 655.7458 693.4122 695.2483 729.3081 751.5621 756.4281 762.7902 770.5336 800.6693 819.5270 826.9082 841.3129 851.3837 876.9849 905.1654 913.4603 935.9093 947.8752 972.9579 973.7951 984.5217 990.5193 1008.2410 1032.0599 1033.1863 1033.6118 1037.0971 1041.5077 1067.1575 1086.0996 1092.5119 1096.0442 1109.1049 1118.5213 1135.2355 1138.5159 1168.5957 1170.7218 1172.9891 1176.6474 1199.3012 1213.7800 1234.0852 1258.5086 1264.9161 1266.0142 1280.6796 1283.3852 1287.7438 1326.8689 1335.3444 1364.6814 1381.0972 1383.1256 1387.6629 1401.8982 1418.4131 1436.5057 1442.6849 1446.1456 1460.2834 1461.3668 1464.5411 1474.2343 1475.2907 1476.2170 1482.7942 1483.3983 1485.2490 1488.8353 1496.1379 1587.3422 1591.6143 1604.8284 1610.9278 1633.0616 2846.3469 2852.5088 2870.2124 2956.4896 2998.6985 3015.3933 3017.9970 3020.5451 3030.7990 3041.5165 3079.4798 3086.3468 3092.9266 3096.1025 3108.9042 3125.5104 3132.9267 3136.1048 3146.1016 3157.2327 3161.5279 3171.4520 3172.6082 3203.6072 2.5954 3.9559 4.5461 4.0248 3.9108 4.1086 5.7538 4.2105 3.5190 2.2614 2.0414 3.3370 3.3111 4.3398 4.4236 3.4926 3.4351 1.1897 1.3918 1.2263 3.0497 4.2211 4.5084 4.5763 2.5713 4.5017 4.9429 3.9778 2.9437 2.6044 3.9824 3.6687 3.4825 4.2396 4.2360 6.3524 6.3058 5.8843 6.4538 2.8812 4.3334 4.5221 3.2428 1.5234 1.7496 4.0949 1.2258 2.9678 1.2505 1.2512 1.4445 5.2751 3.4147 1.4596 1.4118 6.5792 1.3425 1.3335 5.1781 1.3417 7.2033 2.2595 2.7133 1.5569 2.2254 2.1096 1.6061 1.4594 1.6638 2.1279 2.0600 1.9700 1.4389 1.4728 1.9199 1.1199 1.1019 1.6889 1.1922 3.0423 1.7628 2.4923 1.1435 2.4742 1.6442 1.5004 3.0036 1.3788 1.5572 1.6676 6.1276 3.9803 1.4896 1.2929 1.1489 2.3372 1.1710 2.4565 1.0395 1.0478 1.0701 1.0857 1.1267 1.1179 1.5706 1.2399 1.3869 1.0753 1.6020 6.4022 7.2702 6.7568 6.1461 10.5743 1.0572 1.0628 1.0646 1.0554 1.0364 1.1075 1.0575 1.0722 1.0717 1.0885 1.1014 1.1026 1.1059 1.0989 1.1014 1.0849 1.0856 1.0905 1.0904 1.0958 1.0938 1.0968 1.0999 1.0938 0.0003 0.0004 0.0011 0.0027 0.0037 0.0085 0.0137 0.0128 0.0128 0.0091 0.0158 0.0311 0.0460 0.0656 0.0781 0.0880 0.0893 0.0344 0.0428 0.0426 0.1278 0.2062 0.2701 0.2931 0.1781 0.3557 0.4217 0.3786 0.2878 0.2842 0.5373 0.5225 0.4975 0.7325 0.7640 1.2879 1.4055 1.3767 1.6351 0.8162 1.2341 1.4171 1.0792 0.5136 0.5998 1.4324 0.4630 1.1744 0.5038 0.5218 0.6169 2.3904 1.6484 0.7176 0.7286 3.4828 0.7488 0.7450 2.9572 0.7756 4.3143 1.4180 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