Gaussian 09 GINC-KIMIK2024 CBGUSER 000170672 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.19869999999986 0 1 AuxInfo=1/0/N:8,16,20,17,18,19,14,15,12,13,10,11,5,6,4,9,7,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:43ONCCCCC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s3;s4;s5;s7;s7;s9;s9;s10;s11;s2;s14s15;s12;s13;s18s19;s4;s5;s5;s6;s6;s8;s8;s8;s1;s10;s11;s2;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23026.inp" -scrdir="/scratch/" chk=000170672.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 000170672 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 16 14 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 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 3 29 6 16 32 4 5 7 6 8 21 9 22 23 24 25 10 11 26 27 28 12 13 14 30 15 31 18 33 19 34 17 35 17 36 37 38 39 40 20 41 20 42 43 1.4358 0.9715 1.4614 1.455 1.0196 1.5832 1.5624 1.5381 1.5539 1.5416 1.0987 1.5168 1.0978 1.0951 1.0963 1.0916 1.3723 1.3721 1.0939 1.0948 1.095 1.3825 1.3824 1.3949 1.0847 1.3949 1.0842 1.3949 1.0846 1.3949 1.086 1.3948 1.0861 1.3949 1.0861 1.0949 1.0949 1.0945 1.086 1.3949 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 6 16 1 1 1 4 4 5 3 3 3 6 6 8 3 3 3 9 9 22 2 2 2 4 4 24 3 3 10 4 4 4 26 26 27 5 5 12 7 7 14 7 7 15 9 9 18 9 9 19 10 10 17 11 11 17 2 2 2 37 37 38 14 14 15 12 12 20 13 13 20 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 29 16 32 32 4 5 7 5 7 7 6 8 21 8 21 21 9 22 23 22 23 23 4 24 25 24 25 25 10 11 11 26 27 28 27 28 28 12 13 13 14 30 30 15 31 31 18 33 33 19 34 34 17 35 35 17 36 36 37 38 39 38 39 39 15 40 40 20 41 41 20 42 42 19 43 43 108.6254 110.7659 109.5315 109.3924 106.9186 107.6814 109.7849 111.7635 110.5885 110.0025 111.2978 112.773 108.2485 109.8315 107.2524 107.1875 115.5945 111.0872 110.4957 109.2407 104.7211 105.0078 112.8924 109.1415 106.7109 109.6568 110.258 108.0323 118.3174 118.3279 123.3548 111.6377 111.2438 111.2664 106.551 108.1341 107.7928 119.091 119.1011 121.8078 118.3233 122.741 118.9353 118.3251 123.7926 117.8822 119.0957 121.9518 118.9326 119.0991 121.5478 119.3531 119.9957 120.0085 119.9958 119.9987 120.0326 119.9687 111.6976 111.301 109.3928 109.1081 107.7849 107.4008 120.0024 120.0026 119.995 119.9983 120.0106 119.9902 119.9977 120.0034 119.9989 120.0014 119.9999 119.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 29 29 29 16 16 16 32 32 32 6 6 6 32 32 32 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 1 1 4 4 5 5 3 3 3 8 8 8 21 21 21 3 3 3 6 6 6 21 21 21 3 3 22 22 23 23 3 3 11 11 3 3 10 10 5 5 13 13 5 5 12 12 7 7 30 30 7 7 31 31 9 9 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 41 41 13 13 42 42 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 3 3 3 6 6 6 6 6 6 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 4 5 7 4 24 25 4 24 25 37 38 39 37 38 39 6 8 21 6 8 21 6 8 21 9 22 23 9 22 23 9 22 23 10 11 10 11 10 11 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 26 27 28 12 13 12 13 12 13 14 30 14 30 15 31 15 31 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 20 41 20 41 20 42 20 42 15 40 15 40 14 40 14 40 19 43 19 43 18 43 18 43 72.6791 -47.5682 -167.3183 176.9655 -60.8207 55.6873 56.2153 178.4291 -65.0629 -61.7312 60.4968 179.0217 59.1015 -178.6705 -60.1456 -61.8732 62.0834 -179.5004 55.7249 179.6815 -61.9023 178.6412 -57.4022 61.014 -59.6127 175.1948 59.0632 -176.7518 58.0556 -58.0759 59.9992 -65.1933 178.6751 178.3301 -1.6573 -63.9275 116.0852 60.0069 -119.9805 -172.2363 65.8396 -52.9908 62.1554 -59.7687 -178.599 -54.0076 -175.9318 65.2379 59.0756 177.9586 -61.8349 -176.1631 -57.2801 62.9264 -59.9591 58.9239 179.1304 -90.0222 89.9948 36.1153 -143.8678 148.1572 -31.8259 -179.9811 0.2414 0.0056 -179.772 179.9858 -0.1058 -0.0008 179.9075 -179.9776 -1.6194 0.005 178.3632 179.9811 0.0133 -0.0015 -179.9693 -0.0025 -179.965 179.7837 -0.1787 -0.0069 179.9862 -179.9208 0.0724 -0.006 179.6381 -178.4142 1.2298 -0.001 -179.9773 179.9675 -0.0088 -0.005 -179.9908 179.9574 -0.0284 0.0099 179.9957 -179.9833 0.0025 0.0035 179.9178 -179.6406 0.2737 0.0 -179.9143 179.9763 0.062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12559 LenP2D= 40254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.30D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00258 0.00300 0.00456 0.00537 0.00617 0.00758 0.00791 0.00932 0.01622 0.01809 0.02116 0.02153 0.02155 0.02157 0.02157 0.02158 0.02163 0.02165 0.02192 0.02224 0.02237 0.02248 0.02300 0.02304 0.02350 0.02422 0.02477 0.03548 0.04432 0.04583 0.05033 0.05288 0.05384 0.05461 0.05519 0.05718 0.06016 0.06974 0.07601 0.08001 0.08990 0.09380 0.09553 0.11821 0.12700 0.12939 0.14932 0.15322 0.15626 0.15942 0.15957 0.15989 0.15998 0.16000 0.16002 0.16011 0.16012 0.16015 0.16048 0.16084 0.16116 0.16146 0.16681 0.17271 0.18458 0.19798 0.21396 0.21720 0.21975 0.22003 0.22049 0.22622 0.22936 0.23241 0.24119 0.25145 0.25423 0.27495 0.27787 0.28652 0.29641 0.30567 0.31351 0.32105 0.33859 0.33928 0.34006 0.34166 0.34255 0.34277 0.34294 0.34333 0.34389 0.34744 0.35230 0.35268 0.35271 0.35271 0.35277 0.35278 0.35326 0.35470 0.35506 0.35616 0.36494 0.37221 0.38495 0.42154 0.42444 0.42938 0.43499 0.44193 0.45424 0.46206 0.46234 0.46642 0.47157 0.48455 0.48900 0.50393 0.50598 0.55266 RFO step: Lambda=-1.87954105D-07. 1 2 3 0.00158783 0.00000133 0.00000000 0.00000065 0.00000010 0.00000010 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.78948 1.87886 2.79558 2.78580 1.94532 2.96447 2.98313 2.92070 2.93415 2.92273 2.10359 2.87613 2.08694 2.08679 2.08825 2.11187 2.68410 2.67329 2.08501 2.08572 2.08776 2.68408 2.68737 2.66743 2.07376 2.67224 2.06831 2.66869 2.07100 2.67318 2.07300 2.67405 2.07151 2.66960 2.07142 2.11409 2.08973 2.08773 2.07079 2.67378 2.07096 2.67084 2.07113 2.07072 1.88990 1.99925 1.94396 1.95429 1.83232 1.90774 1.93268 1.94502 1.93170 1.91320 1.96101 1.96414 1.85228 1.90629 1.88360 1.89303 1.97998 1.89010 1.88348 1.92470 1.90674 1.87561 1.92574 1.89047 1.95927 1.89401 1.94068 1.85040 2.10504 2.11188 2.06606 1.95890 1.89629 1.92101 1.90132 1.88777 1.89762 2.12029 2.09695 2.06572 2.11104 2.09668 2.07541 2.10949 2.07528 2.09820 2.10872 2.08309 2.09136 2.11051 2.08097 2.09137 2.09759 2.09056 2.09503 2.10041 2.08839 2.09437 1.99850 1.90877 1.91588 1.87273 1.88629 1.87764 2.08163 2.09971 2.10182 2.09953 2.08998 2.09368 2.09571 2.09195 2.09551 2.08618 2.09849 2.09851 2.91160 0.82330 -1.28618 -3.00672 -0.93583 1.10127 1.03620 3.10709 -1.13900 -0.98814 1.11391 -3.11309 1.24692 -2.93422 -0.87803 -0.87785 1.28264 -2.93262 1.18541 -2.93728 -0.86936 -2.96390 -0.80341 1.26452 -0.89131 -3.03401 1.22380 -2.90871 1.23179 -0.79359 1.22998 -0.91271 -2.93809 3.10601 -0.05766 -1.15259 1.96693 0.99978 -2.16389 -2.85613 1.35833 -0.67033 1.23469 -0.83404 -2.86270 -0.82003 -2.88876 1.36577 1.18120 -2.99829 -0.92227 -2.91143 -0.80774 1.26829 -0.86265 1.24104 -2.96612 -1.55373 1.56473 0.56975 -2.59498 2.62746 -0.53727 3.13301 0.00320 0.01293 -3.11688 -3.13815 -0.01892 -0.01815 3.10108 3.11979 -0.01481 0.00093 -3.13367 -3.11894 0.05100 0.00023 -3.11302 0.00146 -3.13786 3.13141 -0.00791 0.00908 -3.13899 -3.10987 0.02526 -0.00278 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0.00027 -0.00004 -0.00007 -0.00008 -0.00011 -0.00007 0.00001 -0.00003 -0.00006 0.00000 -0.00001 0.00016 0.00003 -0.00012 -0.00001 -0.00003 0.00006 0.00004 -0.00005 0.00009 0.00000 -0.00001 0.00008 -0.00002 -0.00002 0.00000 0.00007 -0.00008 0.00007 -0.00002 -0.00005 0.00004 0.00003 0.00000 -0.00004 0.00006 -0.00006 0.00000 0.00006 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00033 0.00010 0.00011 -0.00001 -0.00046 0.00019 -0.00033 0.00029 -0.00013 0.00041 0.00001 -0.00019 0.00016 -0.00012 0.00002 0.00013 0.00026 0.00029 -0.00010 -0.00018 -0.00013 -0.00016 0.00002 -0.00015 0.00006 0.00004 -0.00005 0.00008 0.00010 -0.00010 0.00000 -0.00015 0.00000 0.00010 -0.00012 0.00013 0.00005 -0.00015 0.00026 -0.00011 0.00003 0.00000 -0.00002 -0.00003 -0.00004 0.00007 0.00008 0.00005 -0.00012 0.00007 -0.00004 -0.00004 -0.00003 0.00006 -0.00003 0.00002 0.00003 -0.00005 0.00009 0.00008 -0.00003 -0.00002 -0.00011 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00007 0.00003 -0.00006 0.00005 0.00001 0.00147 0.00129 0.00087 0.00201 0.00198 0.00201 0.00185 0.00182 0.00185 0.00044 0.00054 0.00054 0.00067 0.00076 0.00077 -0.00156 -0.00184 -0.00169 -0.00146 -0.00174 -0.00159 -0.00083 -0.00112 -0.00096 -0.00027 -0.00043 -0.00035 0.00001 -0.00015 -0.00007 -0.00031 -0.00047 -0.00038 -0.00048 -0.00063 -0.00132 -0.00147 -0.00077 -0.00091 -0.00087 -0.00072 -0.00081 -0.00055 -0.00040 -0.00049 -0.00065 -0.00050 -0.00059 -0.00051 -0.00075 -0.00064 -0.00071 -0.00096 -0.00085 -0.00068 -0.00092 -0.00081 -0.00091 -0.00056 -0.00048 -0.00013 -0.00086 -0.00050 -0.00034 -0.00043 -0.00019 -0.00029 0.00033 0.00036 0.00018 0.00021 0.00010 0.00005 -0.00026 -0.00030 -0.00008 0.00000 0.00026 0.00034 0.00005 0.00010 0.00014 0.00020 -0.00003 0.00008 -0.00006 0.00005 0.00009 -0.00014 0.00014 -0.00009 -0.00010 -0.00010 -0.00018 -0.00018 0.00011 -0.00001 0.00005 -0.00007 -0.00011 0.00000 -0.00022 -0.00011 0.00008 0.00010 0.00031 0.00032 -0.00007 -0.00009 -0.00007 -0.00009 2.78941 1.87887 2.79554 2.78574 1.94532 2.96446 2.98329 2.92073 2.93402 2.92271 2.10356 2.87619 2.08698 2.08673 2.08833 2.11187 2.68409 2.67337 2.08499 2.08571 2.08776 2.68415 2.68729 2.66749 2.07375 2.67219 2.06835 2.66872 2.07100 2.67314 2.07305 2.67399 2.07151 2.66967 2.07141 2.11411 2.08975 2.08774 2.07080 2.67377 2.07095 2.67085 2.07115 2.07073 1.88958 1.99935 1.94407 1.95428 1.83186 1.90792 1.93235 1.94531 1.93157 1.91361 1.96102 1.96395 1.85244 1.90617 1.88362 1.89316 1.98024 1.89039 1.88338 1.92452 1.90661 1.87546 1.92576 1.89032 1.95933 1.89405 1.94063 1.85048 2.10514 2.11178 2.06605 1.95875 1.89629 1.92111 1.90120 1.88790 1.89767 2.12015 2.09721 2.06561 2.11107 2.09668 2.07538 2.10946 2.07525 2.09827 2.10880 2.08313 2.09124 2.11058 2.08093 2.09133 2.09755 2.09062 2.09501 2.10044 2.08841 2.09432 1.99859 1.90884 1.91585 1.87272 1.88618 1.87762 2.08165 2.09970 2.10181 2.09951 2.09000 2.09368 2.09575 2.09188 2.09553 2.08612 2.09854 2.09852 2.91307 0.82458 -1.28531 -3.00470 -0.93385 1.10329 1.03805 3.10890 -1.13715 -0.98770 1.11444 -3.11255 1.24758 -2.93346 -0.87727 -0.87941 1.28079 -2.93431 1.18396 -2.93903 -0.87094 -2.96473 -0.80453 1.26356 -0.89159 -3.03444 1.22346 -2.90870 1.23163 -0.79366 1.22968 -0.91318 -2.93847 3.10553 -0.05829 -1.15391 1.96546 0.99901 -2.16481 -2.85700 1.35761 -0.67114 1.23414 -0.83444 -2.86319 -0.82068 -2.88926 1.36518 1.18069 -2.99904 -0.92291 -2.91214 -0.80869 1.26744 -0.86333 1.24012 -2.96694 -1.55464 1.56417 0.56927 -2.59510 2.62660 -0.53778 3.13267 0.00277 0.01274 -3.11717 -3.13782 -0.01856 -0.01797 3.10129 3.11988 -0.01476 0.00067 -3.13397 -3.11902 0.05099 0.00050 -3.11267 0.00150 -3.13776 3.13155 -0.00771 0.00904 -3.13891 -3.10993 0.02531 -0.00269 3.13884 3.13192 -0.00974 0.00034 -3.13553 3.11335 -0.02253 -0.01070 3.13833 3.12856 -0.00560 0.00551 3.13966 -3.12970 0.00445 0.00351 3.13963 -3.13802 -0.00190 -0.00234 -3.13846 3.13352 -0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000019 0.006248 0.001588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.644694e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 3 29 6 16 32 4 5 7 6 8 21 9 22 23 24 25 10 11 26 27 28 12 13 14 30 15 31 18 33 19 34 17 35 17 36 37 38 39 40 20 41 20 42 43 1.4761 0.9943 1.4794 1.4742 1.0294 1.5687 1.5786 1.5456 1.5527 1.5466 1.1132 1.522 1.1044 1.1043 1.1051 1.1176 1.4204 1.4146 1.1033 1.1037 1.1048 1.4204 1.4221 1.4115 1.0974 1.4141 1.0945 1.4122 1.0959 1.4146 1.097 1.415 1.0962 1.4127 1.0961 1.1187 1.1058 1.1048 1.0958 1.4149 1.0959 1.4133 1.096 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 6 6 16 1 1 1 4 4 5 3 3 3 6 6 8 3 3 3 9 9 22 2 2 2 4 4 24 3 3 10 4 4 4 26 26 27 5 5 12 7 7 14 7 7 15 9 9 18 9 9 19 10 10 17 11 11 17 2 2 2 37 37 38 14 14 15 12 12 20 13 13 20 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 29 16 32 32 4 5 7 5 7 7 6 8 21 8 21 21 9 22 23 22 23 23 4 24 25 24 25 25 10 11 11 26 27 28 27 28 28 12 13 13 14 30 30 15 31 31 18 33 33 19 34 34 17 35 35 17 36 36 37 38 39 38 39 39 15 40 40 20 41 41 20 42 42 19 43 43 108.2834 114.5487 111.3808 111.9728 104.9841 109.3054 110.7344 111.4413 110.6784 109.6185 112.3575 112.5369 106.1277 109.2222 107.9221 108.4625 113.4446 108.2945 107.9154 110.2769 109.2484 107.4647 110.3369 108.3162 112.2578 108.5191 111.1926 106.0201 120.6102 121.0016 118.3765 112.2369 108.6496 110.0659 108.9376 108.1613 108.7257 121.4838 120.1461 118.3572 120.9537 120.131 118.912 120.8646 118.905 120.2179 120.8208 119.3521 119.8259 120.923 119.2306 119.8265 120.183 119.7802 120.0367 120.3448 119.6558 119.9984 114.5054 109.3643 109.7718 107.2997 108.0764 107.5809 119.2687 120.3043 120.4256 120.2941 119.747 119.9589 120.0756 119.8599 120.0637 119.529 120.2345 120.2357 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 29 29 29 16 16 16 32 32 32 6 6 6 32 32 32 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 1 1 4 4 5 5 3 3 3 8 8 8 21 21 21 3 3 3 6 6 6 21 21 21 3 3 22 22 23 23 3 3 11 11 3 3 10 10 5 5 13 13 5 5 12 12 7 7 30 30 7 7 31 31 9 9 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 41 41 13 13 42 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 3 3 3 6 6 6 6 6 6 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 4 5 7 4 24 25 4 24 25 37 38 39 37 38 39 6 8 21 6 8 21 6 8 21 9 22 23 9 22 23 9 22 23 10 11 10 11 10 11 2 24 25 2 24 25 2 24 25 26 27 28 26 27 28 26 27 28 12 13 12 13 12 13 14 30 14 30 15 31 15 31 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 20 41 20 41 20 42 20 42 15 40 15 40 14 40 14 40 19 43 19 43 18 43 18 166.8226 47.1713 -73.6929 -172.2722 -53.619 63.0982 59.3697 178.0229 -65.2599 -56.6161 63.8223 -178.3667 71.4431 -168.1186 -50.3075 -50.2971 73.4897 -168.0267 67.9191 -168.294 -49.8104 -169.819 -46.0321 72.4514 -51.0686 -173.8357 70.1187 -166.6566 70.5763 -45.4693 70.4727 -52.2944 -168.34 177.9615 -3.3036 -66.0384 112.6965 57.2831 -123.982 -163.6444 77.8264 -38.4072 70.7423 -47.7869 -164.0205 -46.9843 -165.5135 78.2529 67.6778 -171.7895 -52.8422 -166.8126 -46.2799 72.6674 -49.4264 71.1063 -169.9464 -89.0219 89.6525 32.6443 -148.6813 150.5422 -30.7835 179.5082 0.1833 0.7406 -178.5843 -179.8027 -1.0838 -1.0402 177.6787 178.7508 -0.8485 0.0534 -179.5458 -178.702 2.922 0.0133 -178.3626 0.0835 -179.7861 179.4165 -0.4531 0.52 -179.8508 -178.1822 1.4471 -0.1595 179.8499 179.4379 -0.5527 0.0255 -179.6467 178.3919 -1.2804 -0.6191 179.8135 179.2501 -0.3173 0.3221 179.889 -179.3059 0.261 0.1966 179.8818 -179.8128 -0.1276 -0.13 -179.8152 179.5416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 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4.394320 6.034765 5.810087 6.125015 2.486572 5.009137 7.057120 4.081125 7.595078 0.000000 4.820109 8.066234 4.752383 5.672588 5.758421 6.962690 3.448099 5.268129 5.694917 3.911555 2.176022 5.319174 6.477328 3.435766 1.096146 9.307325 2.178460 5.800963 6.879999 6.572324 6.123300 5.968737 6.732137 6.896344 7.361831 4.702614 6.275840 4.918308 4.748092 5.008740 2.507423 8.332345 5.012630 7.054577 4.345657 0.000000 5.314299 2.189264 5.273181 4.274834 5.346129 2.802935 6.697783 5.054987 6.478702 7.300917 7.653048 7.816012 6.465659 8.663340 8.965802 1.118729 9.423054 8.922232 7.768226 8.907106 4.483296 5.778131 4.436327 3.043451 2.678113 6.040336 4.671840 5.376564 5.995985 6.871690 7.501510 2.593674 8.108952 5.602986 9.251029 9.750771 0.000000 5.136763 2.115928 5.305483 4.133683 5.877388 2.773054 6.581630 4.362322 7.039254 7.314612 7.312075 8.337761 7.069522 8.574623 8.576469 1.105840 9.151436 9.457336 8.361981 9.473374 4.598780 6.395426 5.192716 2.505093 3.235000 5.405402 3.787095 4.483627 5.963079 7.079656 7.050252 2.983992 8.585767 6.246421 9.243174 9.246305 1.791706 0.000000 6.190518 2.120280 5.958000 4.606982 6.299453 3.428181 7.167897 4.966210 7.625994 7.592695 8.127601 8.861356 7.847831 8.847759 9.315754 1.104777 9.647193 10.086887 9.211051 10.248205 4.647311 6.544230 5.562568 3.699509 3.805295 5.845812 4.235337 5.438857 7.027964 7.119763 8.081317 2.389786 8.969474 7.091844 9.333964 10.112631 1.799743 1.783663 0.000000 6.177643 8.594167 5.494888 6.217555 6.208467 7.729484 3.949350 5.913693 6.345359 3.444195 3.446982 5.679857 7.492179 2.183582 2.182759 10.003786 1.095814 6.325799 7.995396 7.475761 6.222436 5.955496 7.261598 7.990746 8.134559 5.027005 6.818752 6.022025 6.214327 4.340119 4.351876 8.571205 4.920183 8.180918 2.516696 2.515690 10.488268 10.179337 10.650101 0.000000 5.763513 9.075760 5.487206 6.984707 4.741026 7.795432 5.114152 7.901958 3.452030 5.298459 5.201955 2.175116 3.915509 5.550526 5.451893 10.113551 5.622078 1.095903 3.437739 2.179821 7.092941 4.819514 5.539540 8.135119 7.325606 7.795970 8.928834 7.920310 5.003627 5.649253 5.496954 9.024276 2.501056 5.012205 6.053442 5.890762 9.927098 10.441772 11.026568 6.164825 0.000000 4.878852 8.050419 5.478714 6.754055 4.729663 6.693262 6.168051 7.851422 3.457253 7.090538 6.317715 3.919857 2.178548 7.998657 7.317807 8.517837 8.102647 3.438772 1.095997 2.179623 7.272230 5.542572 4.764907 6.673090 5.908610 8.327288 8.683532 7.586030 4.008119 7.323888 5.928168 8.319539 5.015765 2.505964 8.812621 7.686116 8.015832 8.619273 9.564747 8.975451 4.346429 0.000000 5.993030 9.525307 6.251477 7.751349 5.471146 8.144590 6.364938 8.753950 3.949440 6.987116 6.337923 3.445170 3.444276 7.517894 6.912192 10.274291 7.482116 2.182674 2.181285 1.095777 8.103276 5.958607 5.927014 8.267099 7.488971 8.931206 9.733808 8.562317 5.046976 7.336585 6.203906 9.651046 4.347785 4.348714 8.201126 7.188731 9.900698 10.465681 11.285606 8.137599 2.513942 2.514189 0.000000 0.3887752 0.2611521 0.1765790 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= 239 239 239 239 239 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12501 LenP2D= 39921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.64D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -828.118414872842 -828.246032270884 -0.127617398041 -828.503058584456 -0.257026313572 -828.513393820905 -0.010335236449 -828.520215214417 -0.006821393512 -828.520738605341 -0.000523390923 -828.520770121888 -0.000031516548 -828.520774282417 -0.000004160529 -828.521040059534 -0.000265777117 -828.521040424154 -0.000000364620 -828.521040465068 -0.000000040914 -828.521040809647 -0.000000344579 -828.521040817096 -0.000000007449 -828.521040817462 -0.000000000366 -828.521040817580 -0.000000000118 -828.521040817565 0.000000000015 -828.521040818 16 8.254038511187e+02 -5.047879872300e+03 1.833630323275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49067449e-01 6.11991964e-01 7.43633438e-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 8 7 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 0.011901272 -0.011817434 -0.024142471 -0.005150349 -0.010751592 -0.010453549 -0.010998980 -0.000331796 0.020247108 -0.005189124 0.003821579 -0.002130361 0.003678032 0.005660177 0.005341733 0.006313196 -0.011820200 0.004562118 -0.031939728 0.053598863 -0.014522618 0.002362005 -0.001657014 0.001429073 -0.039117638 -0.017006293 0.008021156 0.003785384 -0.016693419 0.021661684 0.015414695 -0.016074132 -0.022746308 0.017961289 -0.006023421 0.009526374 0.006324456 0.012367655 -0.011829032 0.000514070 -0.005861427 0.013052837 0.006277050 -0.006998494 -0.007822685 -0.011931459 -0.001632121 0.001975642 0.007902784 -0.012170523 0.000401652 0.009620899 -0.006079624 0.006059712 0.002558379 0.009936369 -0.009223025 0.012719795 0.002954608 -0.003091205 0.001723629 -0.001629590 0.008851317 -0.002039024 -0.005436267 0.003975340 -0.010367604 0.003564836 -0.002548927 -0.002372466 0.001516838 -0.007644310 0.013787278 0.012802370 0.004710325 0.005729138 -0.005247380 -0.000054008 -0.005854736 0.003541674 0.002452186 0.001757359 0.002159988 -0.005702276 -0.004748425 0.013817172 -0.002217867 -0.004061203 0.004675566 0.004332696 -0.004659924 0.008469231 -0.001015797 -0.001214935 -0.007938295 0.007330912 -0.004292482 -0.005100897 0.002814758 -0.006309881 0.002834389 -0.001681315 0.000740026 -0.003448049 0.006086412 0.003175034 -0.002936551 -0.005299551 0.004687453 0.015161253 0.005320481 0.001015061 0.001482410 -0.005704844 -0.007111221 0.000441116 0.001626662 0.003641965 -0.005924307 0.000864800 0.005355936 -0.003172718 0.002978543 0.001951323 0.005118033 -0.004457955 0.006461672 0.001827417 -0.001335415 0.053598863 0.010373155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -828.547551766121 -828.547616693719 -0.000064927598 -828.547647021374 -0.000030327656 -828.547646893336 0.000000128038 -828.547647626377 -0.000000733040 -828.547647763855 -0.000000137478 -828.547647808740 -0.000000044885 -828.547647810469 -0.000000001729 -828.547647810621 -0.000000000152 -828.547647810627 -0.000000000006 -828.547647810636 -0.000000000008 -828.547647811 11 8.241229558976e+02 -5.004243356655e+03 1.812567308565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753083 -13.972148 -9.963592 -9.918587 -9.909919 -9.909677 -9.908768 -9.908409 -9.907971 -9.905815 -9.905666 -9.905365 -9.904563 -9.903883 -9.903768 -9.903516 -9.902686 -9.899936 -9.897837 -9.858827 -0.926015 -0.810441 -0.781036 -0.774185 -0.727164 -0.697853 -0.677021 -0.674364 -0.671203 -0.637393 -0.611374 -0.578251 -0.563058 -0.547815 -0.543962 -0.531410 -0.521351 -0.497132 -0.470977 -0.460526 -0.435413 -0.419797 -0.416445 -0.412753 -0.402136 -0.398693 -0.394079 -0.387398 -0.380226 -0.374496 -0.370662 -0.366951 -0.354025 -0.345975 -0.335345 -0.329183 -0.323475 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1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 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0.51595 0.25774 0.51597 0.25694 0.51581 0.25495 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 O N 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 -0.469934 -0.294130 0.138036 -0.041372 -0.674340 -0.423063 0.432194 -0.760425 0.473729 -0.394802 -0.416829 -0.386587 -0.456605 -0.259430 -0.228552 -0.627430 -0.242858 -0.230414 -0.230008 -0.239776 0.179848 0.218179 0.218242 0.240720 0.189097 0.225596 0.248801 0.231390 0.351966 0.225042 0.259196 0.243874 0.249601 0.258794 0.223813 0.223662 0.187057 0.229366 0.219121 0.226603 0.226310 0.227084 0.229236 0.00000 5.70366315e-01 3.25150200e-01 5.91872130e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4497 0.8264 1.5044 2.2468 -118.1446 -114.3446 -116.3719 -6.6780 -7.2997 -3.9419 -1.8576 1.9425 -0.0849 -6.6780 -7.2997 -3.9419 85.7635 -23.2406 -3.4327 34.9216 26.2949 5.1897 9.6241 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AuxInfo=1/0/N:8,16,20,17,18,19,14,15,12,13,10,11,5,6,4,9,7,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:43ONCCCCC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s3;s4;s5;s7;s7;s9;s9;s10;s11;s2;s14s15;s12;s13;s18s19;s4;s5;s5;s6;s6;s8;s8;s8;s1;s10;s11;s2;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000170672 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:8,16,20,17,18,19,14,15,12,13,10,11,5,6,4,9,7,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:43ONCCCCC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s3;s4;s5;s7;s7;s9;s9;s10;s11;s2;s14s15;s12;s13;s18s19;s4;s5;s5;s6;s6;s8;s8;s8;s1;s10;s11;s2;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24349.inp" -scrdir="/scratch/" chk=000170672-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 000170672 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 16 14 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 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000317 0.000055 0.100349 0.026361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.419149e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.0054043162 246 572 246 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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 0 246.19869999999986 AuxInfo=1/0/N:8,16,20,17,18,19,14,15,12,13,10,11,5,6,4,9,7,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:43ONCCCCC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s3;s4;s5;s7;s7;s9;s9;s10;s11;s2;s14s15;s12;s13;s18s19;s4;s5;s5;s6;s6;s8;s8;s8;s1;s10;s11;s2;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.265996 0.000000 1.476130 3.871109 0.000000 2.416048 2.489155 1.568728 0.000000 2.492333 4.358898 1.578607 2.600654 0.000000 2.817079 1.479356 2.593215 1.552683 3.181600 0.000000 2.486600 5.048546 1.545569 2.561647 2.553266 3.944363 0.000000 3.063326 3.058851 2.590921 1.546640 3.976209 2.526695 2.931363 0.000000 2.930224 5.746420 2.592344 3.956488 1.521981 4.454023 3.164948 5.180402 0.000000 3.816446 5.514666 2.577179 3.187335 3.094187 4.677970 1.420364 3.542493 3.804751 0.000000 2.802833 6.044026 2.577265 3.605017 3.682476 4.868793 1.414643 3.539244 3.879831 2.434861 0.000000 3.927088 6.909992 3.444929 4.887863 2.567453 5.661219 3.384815 5.949677 1.420353 3.705637 3.902684 0.000000 3.179770 6.152862 3.433956 4.699478 2.552004 4.801558 4.255651 5.909368 1.422093 5.116332 4.735401 2.441002 0.000000 4.948023 6.794454 3.880696 4.483620 4.415942 6.012414 2.464205 4.521994 4.875978 1.411542 2.818962 4.433668 6.185583 0.000000 4.215103 7.235125 3.881435 4.792797 4.846396 6.165195 2.460355 4.523562 4.932288 2.815450 1.414088 4.595464 5.871422 2.439822 0.000000 5.176222 1.474179 5.069751 3.835527 5.430276 2.484718 6.369203 4.330360 6.689046 6.937978 7.283413 7.966119 6.836193 8.238275 8.535496 0.000000 5.115053 7.569783 4.399075 5.159505 5.151298 6.659740 2.853537 4.951420 5.362185 2.450152 2.452307 4.834542 6.516669 1.415046 1.412694 8.968074 0.000000 4.865162 8.176654 4.681097 6.184822 3.865129 6.866551 4.564544 7.188829 2.463156 4.948183 4.763060 1.412208 2.819617 5.462411 5.289475 9.147703 5.619848 0.000000 4.286346 7.549801 4.675664 6.039542 3.858245 6.179022 5.245684 7.157662 2.467984 6.080143 5.468289 2.823884 1.414586 6.963053 6.431160 8.184291 7.121287 2.443501 0.000000 5.019261 8.460736 5.193116 6.679928 4.375379 7.092040 5.377550 7.724982 2.853668 6.013638 5.482871 2.451969 2.449991 6.656374 6.175241 9.249258 6.730167 1.414902 1.413344 0.000000 3.356482 2.616572 2.161068 1.113174 2.702153 2.171111 2.859441 2.172950 4.188681 2.969312 4.121707 4.985015 5.125531 4.266098 5.139229 4.059301 5.206907 6.366231 6.479771 7.013070 0.000000 3.430564 4.623699 2.192279 2.908053 1.104360 3.705123 2.706621 4.237351 2.168187 2.693098 4.007404 2.726006 3.408902 3.973159 4.959858 5.808402 4.953370 4.113031 4.597854 4.882233 2.576002 0.000000 2.799925 3.806623 2.187215 2.700556 1.104279 2.713505 3.487107 4.212626 2.154991 4.047066 4.601363 3.414460 2.675330 5.418299 5.844754 4.680535 6.192744 4.586024 4.068791 4.852227 2.810604 1.780742 0.000000 2.641744 2.106446 2.968769 2.172995 3.803611 1.105052 4.267215 2.645067 4.856646 5.230176 4.906027 6.088702 4.988575 6.491945 6.236408 2.679373 6.932151 7.179984 6.275686 7.265260 3.068279 4.508598 3.402218 0.000000 2.875259 2.165604 2.709470 2.216826 2.743405 1.117554 4.218583 3.496419 3.884316 4.956063 5.203485 5.202428 4.063335 6.350406 6.547660 2.817561 7.044120 6.340216 5.446687 6.447953 2.654171 3.372051 1.963032 1.775303 0.000000 3.642772 3.955183 2.932551 2.213830 4.294499 3.497956 2.687788 1.103341 5.439708 2.977682 3.225444 5.966163 6.354104 3.712929 3.918984 5.303754 4.138498 7.211903 7.538363 7.918729 2.474324 4.349774 4.747415 3.724370 4.383362 0.000000 3.949646 2.612208 3.527984 2.168422 4.763302 2.633567 3.996337 1.103718 6.070409 4.455948 4.632994 6.920695 6.740668 5.406610 5.558359 3.776169 5.906483 8.189866 8.040418 8.691481 2.562305 4.968369 4.807588 2.742108 3.727855 1.796103 0.000000 2.710286 3.637672 2.783058 2.187509 4.305135 2.873726 3.112594 1.104795 5.284591 4.046474 3.312862 6.075139 5.827925 4.934547 4.356232 4.694942 5.074978 7.184192 6.978068 7.587819 3.088666 4.784029 4.560377 2.562870 3.783743 1.788245 1.794909 0.000000 0.994251 5.138660 2.021965 3.284141 2.556242 3.665523 2.769042 4.002306 2.430470 4.088283 2.886710 3.344488 2.475092 5.125302 4.226760 5.987748 5.187242 4.081240 3.406908 4.111430 4.104990 3.555728 2.971035 3.514892 3.493608 4.466800 4.927989 3.627705 0.000000 4.214006 5.122836 2.784427 3.086521 2.930075 4.473294 2.187819 3.711520 3.888011 1.097389 3.435159 3.912933 5.243024 2.166680 3.912639 6.551683 3.436585 5.255828 6.312331 6.321607 2.508689 2.211356 3.729806 5.223730 4.677960 3.256232 4.454998 4.437675 4.553655 0.000000 2.382026 6.072090 2.764251 3.796110 3.949235 4.798951 2.167014 3.680927 4.012452 3.424963 1.094502 4.242563 4.554166 3.913109 2.180708 7.165551 3.443962 4.947817 5.218884 5.397498 4.548702 4.528351 4.724508 4.603364 5.113510 3.631726 4.741772 3.144474 2.388651 4.338804 0.000000 4.757108 1.029421 4.065219 2.710889 4.309888 2.087721 5.146861 3.456574 5.773789 5.361196 6.300029 6.852123 6.329297 6.632636 7.416855 2.090107 7.569360 8.173712 7.743166 8.568495 2.396612 4.338131 3.765278 2.979577 2.519486 4.153872 3.053415 4.243327 5.574707 4.781993 6.489364 0.000000 4.309037 6.964934 3.506013 4.829630 2.773715 5.831300 3.083601 5.792716 2.178179 3.001024 3.714336 1.095925 3.435407 3.570040 4.183859 8.152189 4.124592 2.175983 3.919781 3.442929 4.746615 2.537483 3.754236 6.363733 5.513429 5.625700 6.760733 6.051463 3.912349 3.178238 4.320573 6.802096 0.000000 3.044179 5.561540 3.499364 4.493419 2.746272 4.248800 4.634546 5.733645 2.179289 5.588648 5.178472 3.435158 1.096982 6.780159 6.444344 6.058141 7.155367 3.916344 2.179002 3.442286 5.007950 3.720236 2.457370 4.350752 3.408547 6.351058 6.441593 5.622731 2.539526 5.637731 4.879057 5.828104 4.342192 0.000000 5.932773 7.351967 4.751528 5.202866 5.105164 6.720554 3.453157 5.265469 5.608506 2.175114 3.915096 5.069439 6.979325 1.096193 3.435687 8.817350 2.181026 6.080520 7.748185 7.362263 4.782037 4.464407 6.063964 7.304314 7.047534 4.394319 6.034765 5.810087 6.125015 2.486572 5.009137 7.057121 4.081125 7.595078 0.000000 4.820110 8.066235 4.752383 5.672588 5.758421 6.962690 3.448099 5.268129 5.694917 3.911555 2.176022 5.319175 6.477328 3.435766 1.096147 9.307325 2.178460 5.800964 6.879999 6.572325 6.123300 5.968738 6.732137 6.896344 7.361831 4.702614 6.275841 4.918309 4.748093 5.008741 2.507424 8.332346 5.012630 7.054577 4.345656 0.000000 5.314299 2.189264 5.273181 4.274834 5.346129 2.802935 6.697784 5.054986 6.478701 7.300917 7.653048 7.816012 6.465659 8.663340 8.965802 1.118729 9.423055 8.922232 7.768226 8.907106 4.483296 5.778131 4.436328 3.043451 2.678113 6.040336 4.671840 5.376563 5.995985 6.871691 7.501510 2.593674 8.108951 5.602986 9.251030 9.750772 0.000000 5.136762 2.115927 5.305482 4.133683 5.877388 2.773054 6.581630 4.362321 7.039254 7.314612 7.312075 8.337761 7.069522 8.574622 8.576469 1.105840 9.151436 9.457336 8.361981 9.473373 4.598780 6.395426 5.192716 2.505093 3.234999 5.405402 3.787095 4.483627 5.963079 7.079656 7.050251 2.983992 8.585766 6.246421 9.243174 9.246305 1.791706 0.000000 6.190518 2.120280 5.958000 4.606983 6.299454 3.428182 7.167898 4.966210 7.625994 7.592695 8.127601 8.861356 7.847832 8.847759 9.315755 1.104777 9.647194 10.086887 9.211052 10.248205 4.647312 6.544230 5.562568 3.699510 3.805295 5.845813 4.235338 5.438858 7.027964 7.119763 8.081318 2.389786 8.969474 7.091844 9.333965 10.112632 1.799744 1.783663 0.000000 6.177643 8.594167 5.494887 6.217555 6.208467 7.729484 3.949349 5.913692 6.345358 3.444194 3.446982 5.679857 7.492179 2.183582 2.182759 10.003786 1.095814 6.325798 7.995396 7.475761 6.222436 5.955495 7.261597 7.990746 8.134559 5.027005 6.818752 6.022025 6.214327 4.340119 4.351876 8.571205 4.920182 8.180917 2.516696 2.515690 10.488268 10.179337 10.650102 0.000000 5.763514 9.075760 5.487207 6.984708 4.741026 7.795432 5.114152 7.901958 3.452031 5.298459 5.201955 2.175116 3.915510 5.550526 5.451892 10.113551 5.622078 1.095904 3.437739 2.179822 7.092941 4.819514 5.539539 8.135120 7.325606 7.795970 8.928834 7.920310 5.003627 5.649254 5.496954 9.024277 2.501056 5.012205 6.053441 5.890762 9.927098 10.441772 11.026569 6.164824 0.000000 4.878852 8.050418 5.478714 6.754055 4.729662 6.693261 6.168051 7.851421 3.457253 7.090538 6.317715 3.919856 2.178548 7.998657 7.317807 8.517836 8.102647 3.438772 1.095997 2.179623 7.272229 5.542572 4.764907 6.673090 5.908610 8.327288 8.683532 7.586030 4.008119 7.323888 5.928167 8.319540 5.015764 2.505964 8.812621 7.686116 8.015832 8.619273 9.564747 8.975450 4.346429 0.000000 5.993031 9.525307 6.251478 7.751349 5.471146 8.144590 6.364938 8.753950 3.949440 6.987117 6.337924 3.445170 3.444276 7.517894 6.912192 10.274291 7.482116 2.182674 2.181285 1.095777 8.103275 5.958608 5.927014 8.267099 7.488971 8.931206 9.733809 8.562317 5.046977 7.336585 6.203907 9.651047 4.347785 4.348714 8.201126 7.188732 9.900698 10.465681 11.285606 8.137599 2.513943 2.514189 0.000000 C18H23NO 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 0 246.19869999999986 AuxInfo=1/0/N:8,16,20,17,18,19,14,15,12,13,10,11,5,6,4,9,7,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3/rA:43ONCCCCC3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s3;s4;s5;s7;s7;s9;s9;s10;s11;s2;s14s15;s12;s13;s18s19;s4;s5;s5;s6;s6;s8;s8;s8;s1;s10;s11;s2;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3887751 0.2611521 0.1765790 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= 13861 NPrTT= 69867 LenC2= 12501 LenP2D= 39921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.64D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -828.185115420921 -828.319515241084 -0.134399820162 -828.528222771078 -0.208707529994 -828.538972354120 -0.010749583043 -828.546507299357 -0.007534945237 -828.547545310071 -0.001038010714 -828.547586996786 -0.000041686715 -828.547592832745 -0.000005835959 -828.547667977614 -0.000075144869 -828.547668296301 -0.000000318687 -828.547668382683 -0.000000086382 -828.547668649971 -0.000000267289 -828.547668655931 -0.000000005960 -828.547668656332 -0.000000000401 -828.547668656406 -0.000000000074 -828.547668656394 0.000000000012 -828.547668656 16 8.241228362696e+02 -5.004243239393e+03 1.812567330151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064825. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.08D+02 5.97D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 8.11D+01 1.54D+00. 129 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 2.47D-01 4.69D-02. 129 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 4.37D-05 5.68D-04. 68 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.25D-08 9.40D-06. 4 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.12D-12 6.15D-08. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 6.76D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 591 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.987 15.108 210.025 8.006 -18.762 157.430 360.654 44.863 359.696 22.687 -62.545 327.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4364.900S Wed Sep 6 05:22:13 2017 -18.75308 -13.97215 -9.96360 -9.91857 -9.90991 -9.90969 -9.90876 -9.90840 -9.90796 -9.90582 -9.90568 -9.90535 -9.90456 -9.90389 -9.90377 -9.90352 -9.90268 -9.89995 -9.89784 -9.85883 -0.92601 -0.81045 -0.78103 -0.77419 -0.72717 -0.69785 -0.67702 -0.67436 -0.67120 -0.63739 -0.61138 -0.57825 -0.56306 -0.54781 -0.54396 -0.53141 -0.52135 -0.49713 -0.47098 -0.46052 -0.43541 -0.41980 -0.41645 -0.41275 -0.40214 -0.39869 -0.39408 -0.38740 -0.38022 -0.37449 -0.37066 -0.36695 -0.35402 -0.34598 -0.33534 -0.32918 -0.32346 -0.31586 -0.31490 -0.31131 -0.30420 -0.30103 -0.29853 -0.28917 -0.28010 -0.27598 -0.26605 -0.23007 -0.22759 -0.22362 -0.21725 -0.21321 -0.15792 -0.04430 -0.04197 -0.03716 -0.03261 0.05781 0.06804 0.07943 0.08738 0.09355 0.09874 0.10862 0.11117 0.11311 0.11948 0.12637 0.13037 0.13203 0.13540 0.13924 0.14025 0.14477 0.14952 0.15455 0.16093 0.16603 0.17029 0.17574 0.18077 0.18712 0.19217 0.19455 0.19654 0.20532 0.20791 0.21574 0.22589 0.23051 0.23567 0.23933 0.24403 0.25792 0.26018 0.26232 0.26930 0.27221 0.27702 0.28834 0.29070 0.29467 0.29685 0.30465 0.31307 0.32797 0.33290 0.33556 0.33880 0.34806 0.35648 0.35741 0.36575 0.36748 0.37066 0.37566 0.37784 0.38148 0.38483 0.39218 0.40093 0.41191 0.41382 0.41519 0.41957 0.43223 0.43954 0.44051 0.45022 0.45730 0.46889 0.47871 0.48523 0.48932 0.50231 0.50328 0.50914 0.52642 0.53044 0.55445 0.57467 0.58251 0.58924 0.59490 0.60604 0.61631 0.62326 0.62713 0.64276 0.64667 0.65328 0.67165 0.67400 0.69492 0.70531 0.72135 0.73580 0.74785 0.75674 0.78840 0.81100 0.84704 0.85790 0.88139 0.89565 0.90447 0.90881 0.91969 0.92897 0.94367 0.95126 0.96945 0.99631 0.99975 1.02160 1.03343 1.03813 1.04805 1.05254 1.06332 1.07631 1.08980 1.09753 1.11675 1.13008 1.14365 1.15790 1.16099 1.16386 1.18205 1.19139 1.20987 1.23796 1.25674 1.25992 1.28620 1.30753 1.32665 1.35876 1.38676 1.41042 1.45712 1.50715 1.52027 1.54692 1.79883 22.32193 22.35340 22.51736 22.54301 22.55448 22.56174 22.56339 22.59570 22.63258 22.65337 22.67360 22.68219 22.68889 22.69373 22.70530 22.73321 22.78210 22.78770 31.51031 41.57788 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 O N 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 -0.469833 -0.294148 0.137482 -0.041294 -0.674056 -0.423154 0.432102 -0.760368 0.473857 -0.394757 -0.416725 -0.386596 -0.456611 -0.259424 -0.228597 -0.627341 -0.242860 -0.230399 -0.230020 -0.239812 0.179893 0.218120 0.218178 0.240774 0.189134 0.225613 0.248812 0.231408 0.351942 0.225038 0.259192 0.243883 0.249588 0.258771 0.223815 0.223675 0.187037 0.229357 0.219095 0.226610 0.226296 0.227080 0.229246 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 O N C C C C C C C C C C C C C C C C C C -0.117891 -0.050265 0.137482 0.138598 -0.237758 0.006754 0.432102 -0.054535 0.473857 -0.169720 -0.157533 -0.137008 -0.197840 -0.035608 -0.004922 0.008148 -0.016250 -0.004103 -0.002941 -0.010567 0.00000 5.42201444e-01 -3.52017880e-01 -6.02831187e-01 2.23986545e+02 1.51076634e+01 2.10025075e+02 8.00553917e+00 -1.87622376e+01 1.57430299e+02 -12.3413 -4.6478 -0.0006 -0.0001 0.0004 5.7710 24.6767 34.2808 44.7964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5196 34.1146 44.7820 52.5568 61.4392 70.6507 93.8108 98.8593 167.7343 187.4943 197.3150 227.1713 239.9866 252.2912 261.9760 282.3186 294.5625 306.0628 361.2291 380.3303 390.2640 405.1355 416.2778 423.0648 459.6552 483.3199 524.6700 565.8424 591.0656 616.6645 617.8729 641.8359 669.4538 705.5865 707.9314 711.6691 760.7209 775.8229 803.2349 848.7986 855.6897 858.4215 883.0649 914.6695 920.4145 926.7451 954.8807 968.5661 977.3472 979.3356 981.7288 988.7626 989.5152 992.7833 996.7070 1001.7404 1027.5551 1029.5779 1054.8959 1080.2456 1081.4062 1094.0093 1117.8472 1136.2454 1155.8107 1162.5450 1171.8179 1172.6717 1176.4104 1189.1781 1189.7631 1213.0101 1234.7451 1246.5642 1266.9425 1301.4624 1307.9374 1312.0944 1320.1662 1329.8760 1361.9535 1378.2377 1380.8320 1383.4182 1432.4485 1435.2495 1439.3806 1445.5672 1464.4621 1465.5573 1473.3952 1479.3499 1481.7336 1482.2968 1487.6323 1495.2806 1589.0528 1589.7137 1610.3221 1611.5106 2864.2075 2874.8680 2941.7883 2988.7438 3012.4217 3015.1327 3039.3729 3071.3012 3073.0338 3088.3752 3093.4815 3110.0713 3118.4397 3124.4731 3125.5382 3136.5442 3137.5913 3147.7293 3151.5850 3163.6385 3163.7526 3434.8910 3496.2508 4.1672 4.1567 3.4880 3.5028 3.4082 2.8827 2.6298 3.2684 2.9858 2.9244 3.7693 2.0974 2.1463 2.1020 1.5349 5.0125 4.4259 2.6251 2.5749 1.4862 2.0845 2.8186 2.0041 2.6991 3.3241 3.1853 3.0559 4.5752 4.1231 6.3694 6.2198 2.6845 1.4932 2.2345 1.7131 2.4859 1.8945 2.0776 3.9666 2.7386 1.2532 1.2651 2.3186 1.3681 1.4460 1.4180 2.1655 1.9607 1.5950 1.4069 2.1228 5.3485 4.6767 2.0847 1.3446 1.6612 2.1997 2.0920 1.6666 1.5845 1.6059 1.6651 1.8171 2.0578 2.3823 2.0283 1.0627 1.0792 1.7730 1.1194 1.1566 2.4488 1.9553 1.3281 1.4685 1.3031 1.4359 1.3635 1.5459 1.2743 1.4075 3.2639 2.2964 2.7561 2.2228 1.1653 2.0993 1.2082 1.0715 1.1028 1.0858 2.0613 1.2637 1.7099 1.0555 1.0514 5.9390 6.1432 6.1439 6.0835 1.0595 1.0679 1.0818 1.0349 1.0737 1.0590 1.0878 1.1016 1.0999 1.0998 1.1003 1.0864 1.0862 1.0863 1.0867 1.0925 1.0918 1.0962 1.0945 1.1011 1.1007 1.0744 1.0653 0.0012 0.0029 0.0041 0.0057 0.0076 0.0085 0.0136 0.0188 0.0495 0.0606 0.0865 0.0638 0.0728 0.0788 0.0621 0.2354 0.2263 0.1449 0.1980 0.1267 0.1871 0.2726 0.2046 0.2846 0.4138 0.4384 0.4956 0.8631 0.8487 1.4271 1.3990 0.6516 0.3943 0.6554 0.5058 0.7418 0.6460 0.7368 1.5078 1.1625 0.5406 0.5493 1.0653 0.6744 0.7217 0.7175 1.1633 1.0837 0.8977 0.7950 1.2054 3.0808 2.6979 1.2106 0.7870 0.9822 1.3684 1.3066 1.0927 1.0894 1.1065 1.1742 1.3378 1.5653 1.8751 1.6151 0.8598 0.8744 1.4457 0.9327 0.9646 2.1230 1.7564 1.2159 1.3888 1.3005 1.4472 1.3830 1.5874 1.3278 1.5383 3.6528 2.5798 3.1078 2.6873 1.4143 2.5626 1.4876 1.3539 1.3956 1.3889 2.6578 1.6347 2.2135 1.3763 1.3851 8.8357 9.1470 9.3868 9.3084 5.1210 5.2002 5.5161 5.4468 5.7406 5.6721 5.9204 6.1225 6.1199 6.1803 6.2036 6.1913 6.2233 6.2480 6.2545 6.3326 6.3327 6.3993 6.4052 6.4932 6.4911 7.4685 7.6721 0.0989 0.1208 0.4668 0.4336 0.3085 0.9023 1.3720 0.7126 1.8033 1.7427 0.7790 0.3749 1.5996 2.1341 0.5394 2.1005 5.4884 2.3004 2.5614 60.2865 38.9090 0.2375 52.1105 26.0685 3.4105 2.8479 8.8035 13.6998 12.3122 0.1539 0.0952 61.1524 70.8477 21.0681 52.1012 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