Gaussian 09 GINC-KIMIK2072 CBGUSER 000266069 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:18,19,24,13,14,16,17,22,23,9,10,11,12,20,21,6,7,15,4,5,8,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:43OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s4;s6;s6;s7;s7;s9;s10;s3;s11;s12;s13s14;s16s17;s15;s15;s20;s21;s22s23;s4;s5;s9;s10;s11;s12;s3;s1;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15249.inp" -scrdir="/scratch/" chk=000266069.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000266069 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R45 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 5 32 8 8 15 31 5 6 8 25 7 26 9 10 11 12 13 27 14 28 16 29 17 30 18 33 18 34 20 21 19 35 19 36 37 38 22 39 23 40 24 41 24 42 43 1.4366 0.9815 1.2172 1.4048 1.4346 1.0229 1.5616 1.5102 1.5323 1.1208 1.5124 1.1155 1.4026 1.4036 1.4025 1.401 1.3979 1.089 1.3964 1.0935 1.3967 1.0935 1.3978 1.092 1.3981 1.0894 1.3991 1.0898 1.4114 1.4047 1.3993 1.0888 1.3983 1.0883 1.0887 1.0883 1.3949 1.0865 1.396 1.0948 1.3989 1.0898 1.3982 1.0903 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 15 5 5 5 6 6 8 1 1 1 4 4 7 4 4 9 5 5 11 2 2 3 6 6 13 6 6 14 7 7 16 7 7 17 9 9 18 10 10 18 3 3 20 11 11 19 12 12 19 13 13 14 16 16 17 15 15 22 15 15 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 32 15 31 31 6 8 25 8 25 25 4 7 26 7 26 26 9 10 10 11 12 12 3 4 4 13 27 27 14 28 28 16 29 29 17 30 30 18 33 33 18 34 34 20 21 21 19 35 35 19 36 36 14 37 37 17 38 38 22 39 39 23 40 40 24 41 41 24 42 42 23 43 43 110.458 126.1227 118.4702 115.3892 110.804 109.6323 106.4511 109.1706 109.86 110.9038 108.6887 105.5903 108.7919 111.4918 110.2096 111.8873 119.6609 120.5578 119.7728 119.47 120.4833 120.0457 123.1153 122.9329 113.9474 119.9497 120.3265 119.7222 119.9978 119.9502 120.0493 119.8028 120.1238 120.0716 119.9038 119.4333 120.6534 120.2245 119.7886 119.9869 120.2026 119.7827 120.0147 117.0695 122.5187 120.4116 120.1837 119.7901 120.0261 120.0927 119.8523 120.0547 119.8519 120.0928 120.0553 119.9698 119.9826 120.0474 119.3102 120.9517 119.7381 119.2398 120.5533 120.2068 120.5805 119.5435 119.876 120.771 119.3265 119.9025 119.6869 120.1298 120.1833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 15 15 31 31 8 8 31 31 6 6 6 8 8 8 25 25 25 5 5 8 8 25 25 5 5 6 6 25 25 1 1 4 4 26 26 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 6 6 27 27 6 6 28 28 7 7 29 29 7 7 30 30 9 9 33 33 10 10 34 34 3 3 21 21 3 3 20 20 11 11 35 35 12 12 36 36 15 15 39 39 15 15 40 40 20 20 41 41 21 21 42 42 1 1 1 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 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 8 8 8 8 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 7 26 2 4 2 4 20 21 20 21 1 7 26 1 7 26 1 7 26 9 10 9 10 9 10 2 3 2 3 2 3 11 12 11 12 11 12 13 27 13 27 14 28 14 28 16 29 16 29 17 30 17 30 18 33 18 33 18 34 18 34 19 35 19 35 19 36 19 36 14 37 14 37 13 37 13 37 22 39 22 39 23 40 23 40 17 38 17 38 16 38 16 38 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 43 64.7803 -175.4895 -55.2407 -0.352 -179.6085 178.0365 -1.2199 179.275 -0.8914 0.843 -179.3234 -55.1759 -171.159 63.9605 -175.74 68.277 -56.6035 64.2384 -51.7446 -176.6251 105.9868 -72.9481 -133.1753 47.8898 -11.358 169.7071 34.6114 -146.1307 -86.9392 92.3187 151.8763 -28.8658 155.6246 -23.993 -86.5106 93.8719 37.4273 -142.1902 -179.2163 0.3264 -0.2729 179.2698 179.2731 -1.3217 0.3394 179.7446 179.9403 0.4307 -0.4404 -179.9501 179.8323 0.9441 0.217 -178.6712 0.0688 -179.95 -179.4767 0.5045 -0.2017 179.7012 -179.6064 0.2966 0.3246 -179.7723 179.8346 -0.2624 0.1233 -179.6862 178.9977 -0.8118 0.0699 -179.8774 -179.9113 0.1414 -0.0033 179.9441 -179.906 0.0413 179.792 -0.1774 -0.0453 179.9853 -179.7883 0.2708 0.0398 -179.901 0.0146 179.848 -179.8882 -0.0548 -0.2395 179.9272 179.5696 -0.2637 0.0227 -179.9769 179.9926 -0.0071 -0.0119 179.9989 179.9291 -0.06 0.0048 -179.9992 -179.9956 0.0004 -0.0103 179.9936 179.9787 -0.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 258 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= 16653 NPrTT= 85639 LenC2= 14407 LenP2D= 45059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.07D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00408 0.00520 0.00607 0.00997 0.01200 0.01414 0.01501 0.01576 0.01640 0.01764 0.01991 0.02041 0.02050 0.02061 0.02071 0.02081 0.02089 0.02096 0.02101 0.02104 0.02106 0.02108 0.02108 0.02109 0.02110 0.02113 0.02114 0.02116 0.02118 0.02120 0.02121 0.02126 0.02130 0.02133 0.03574 0.04977 0.05338 0.05661 0.05708 0.06200 0.07880 0.15375 0.15683 0.15874 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16005 0.16279 0.16916 0.17757 0.18807 0.21121 0.21878 0.21958 0.21996 0.22004 0.22032 0.22117 0.22211 0.23149 0.23515 0.23568 0.23747 0.24498 0.25087 0.26572 0.28391 0.29462 0.31538 0.31913 0.32045 0.33577 0.33726 0.34483 0.34561 0.34776 0.34839 0.34842 0.34889 0.34908 0.34953 0.34957 0.35002 0.35016 0.35096 0.35167 0.35173 0.35850 0.38751 0.40686 0.41249 0.41633 0.41730 0.41856 0.41975 0.42823 0.43880 0.44087 0.45226 0.45309 0.45475 0.45562 0.45775 0.45818 0.45931 0.45945 0.46115 0.46324 0.48052 0.50446 0.52138 0.80475 RFO step: Lambda=-6.66634601D-08. 1 2 0.00102702 0.00000062 0.00000040 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.76935 1.87594 2.40164 2.62472 2.69520 1.93264 2.99235 2.89474 2.90732 2.09362 2.87562 2.09629 2.68283 2.68559 2.67792 2.67832 2.67178 2.07277 2.66877 2.06988 2.67022 2.07204 2.66930 2.06835 2.67116 2.07065 2.67408 2.07069 2.68594 2.68436 2.67227 2.07072 2.67363 2.07152 2.07052 2.07112 2.66246 2.07498 2.66790 2.06165 2.67347 2.07022 2.67134 2.07082 2.06946 1.89115 2.25206 2.02116 2.00984 1.93489 1.90613 1.85151 1.95040 1.89255 1.92586 1.90891 1.87845 1.93564 1.94989 1.86711 1.92452 2.08459 2.12199 2.07553 2.10022 2.10027 2.08231 2.16352 2.12186 1.99779 2.10711 2.08520 2.09088 2.09898 2.07932 2.10467 2.10034 2.08886 2.09399 2.09961 2.07473 2.10815 2.09463 2.09194 2.09662 2.10282 2.08733 2.09303 2.04451 2.14829 2.09038 2.09808 2.08947 2.09562 2.09883 2.09123 2.09309 2.08727 2.09739 2.09852 2.08716 2.09751 2.09848 2.09966 2.09261 2.09091 2.08024 2.08402 2.11893 2.09845 2.08624 2.09850 2.11647 2.07537 2.09135 2.08117 2.09960 2.10241 0.93577 3.05733 -1.11938 0.01093 -3.12630 -3.11333 0.03262 -3.12676 0.01895 -0.00241 -3.13988 -0.89545 -2.97329 1.20219 -3.05190 1.15343 -0.95427 1.15569 -0.92216 -3.02986 1.80582 -1.28557 -2.34655 0.84524 -0.22006 2.97173 0.92433 -2.22151 -1.22291 1.91443 2.95308 -0.19276 2.61895 -0.55275 -1.56842 1.54306 0.50549 -2.66621 -3.10081 0.04108 -0.00807 3.13382 3.09988 -0.06388 0.00824 3.12766 3.10193 -0.03690 -0.00986 3.13450 -3.10568 0.07558 0.00611 -3.09582 0.00406 -3.13886 -3.13782 0.00244 -0.00445 3.13546 -3.12355 0.01637 0.00502 3.14117 -3.13935 -0.00320 0.00250 -3.12936 3.10366 -0.02820 -0.00013 -3.14070 -3.14039 0.00223 0.00033 3.14090 -3.13958 0.00099 -3.13621 0.00696 0.00140 -3.13860 3.13599 -0.00644 -0.00138 3.13938 0.00364 3.13547 -3.13249 -0.00067 -0.00739 -3.13921 3.12446 -0.00736 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0.00019 -0.00007 0.00016 -0.00010 0.00029 0.00022 0.00032 0.00025 -0.00042 -0.00028 -0.00046 -0.00063 -0.00049 -0.00067 -0.00045 -0.00031 -0.00050 -0.00111 -0.00097 -0.00103 -0.00089 -0.00114 -0.00100 -0.00047 -0.00021 -0.00053 -0.00028 -0.00050 -0.00024 -0.00035 -0.00027 -0.00035 -0.00026 -0.00034 -0.00026 0.00009 0.00021 -0.00004 0.00008 -0.00009 0.00007 0.00005 0.00021 0.00003 -0.00004 -0.00006 -0.00013 -0.00006 -0.00005 0.00003 0.00004 0.00000 0.00000 -0.00013 -0.00012 -0.00002 -0.00002 -0.00018 -0.00018 0.00005 0.00001 0.00012 0.00008 0.00002 -0.00001 0.00000 -0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00005 0.00007 0.00001 0.00013 0.00002 0.00000 -0.00005 -0.00006 0.00000 0.00001 0.00004 0.00005 -0.00003 -0.00004 -0.00001 -0.00002 0.00007 0.00004 -0.00005 -0.00008 0.00000 0.00009 0.00002 0.00011 -0.00012 -0.00008 -0.00009 -0.00005 0.00008 0.00005 -0.00001 -0.00004 -0.00017 0.00006 0.00008 0.00004 -0.00012 0.00002 0.00031 -0.00003 -0.00004 0.00005 -0.00005 0.00005 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 0.00000 -0.00006 -0.00002 -0.00004 -0.00002 -0.00002 0.00002 -0.00007 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00006 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00007 -0.00001 -0.00002 0.00011 0.00015 -0.00019 0.00004 -0.00010 -0.00002 0.00005 0.00033 0.00000 -0.00028 0.00014 -0.00004 -0.00008 -0.00007 -0.00017 0.00024 -0.00013 0.00016 -0.00004 -0.00001 0.00004 -0.00003 -0.00009 0.00009 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00002 -0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00005 -0.00008 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00005 -0.00007 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00054 -0.00057 -0.00036 0.00013 0.00000 0.00002 -0.00012 0.00041 0.00040 0.00053 0.00052 0.00020 0.00021 0.00007 -0.00014 -0.00013 -0.00026 0.00018 0.00019 0.00005 -0.00181 -0.00148 -0.00168 -0.00135 -0.00182 -0.00149 -0.00028 -0.00015 -0.00035 -0.00023 -0.00039 -0.00026 -0.00057 -0.00045 -0.00047 -0.00035 -0.00058 -0.00046 0.00024 0.00045 -0.00007 0.00014 -0.00023 0.00005 0.00010 0.00038 0.00003 -0.00008 -0.00009 -0.00020 -0.00004 -0.00004 0.00008 0.00007 0.00001 0.00002 -0.00021 -0.00019 -0.00005 -0.00002 -0.00034 -0.00031 0.00003 -0.00003 0.00015 0.00008 -0.00002 -0.00006 -0.00001 -0.00006 0.00004 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00005 -0.00002 0.00005 0.00014 0.00006 0.00015 -0.00007 -0.00018 -0.00008 -0.00019 0.00003 0.00000 0.00009 0.00007 -0.00004 -0.00001 0.00001 0.00004 0.00003 0.00000 -0.00006 -0.00008 0.00001 0.00007 0.00012 0.00018 -0.00010 -0.00004 -0.00007 -0.00002 0.00008 0.00002 0.00002 -0.00004 2.76918 1.87600 2.40172 2.62476 2.69508 1.93266 2.99266 2.89471 2.90728 2.09367 2.87557 2.09633 2.68281 2.68559 2.67791 2.67830 2.67174 2.07274 2.66873 2.06985 2.67020 2.07202 2.66925 2.06835 2.67110 2.07064 2.67405 2.07067 2.68593 2.68438 2.67220 2.07072 2.67360 2.07150 2.07050 2.07110 2.66240 2.07497 2.66788 2.06164 2.67345 2.07019 2.67127 2.07080 2.06944 1.89126 2.25221 2.02097 2.00989 1.93479 1.90611 1.85156 1.95074 1.89255 1.92557 1.90905 1.87841 1.93556 1.94982 1.86694 1.92476 2.08446 2.12215 2.07549 2.10021 2.10031 2.08228 2.16343 2.12195 1.99779 2.10713 2.08515 2.09090 2.09898 2.07934 2.10465 2.10035 2.08887 2.09396 2.09961 2.07469 2.10819 2.09465 2.09190 2.09663 2.10285 2.08732 2.09301 2.04454 2.14834 2.09030 2.09809 2.08946 2.09562 2.09885 2.09121 2.09309 2.08724 2.09740 2.09854 2.08714 2.09750 2.09850 2.09972 2.09254 2.09093 2.08026 2.08402 2.11890 2.09845 2.08622 2.09852 2.11649 2.07534 2.09136 2.08116 2.09961 2.10242 0.93523 3.05676 -1.11974 0.01106 -3.12630 -3.11332 0.03251 -3.12635 0.01935 -0.00188 -3.13936 -0.89525 -2.97309 1.20226 -3.05204 1.15330 -0.95453 1.15586 -0.92197 -3.02981 1.80401 -1.28706 -2.34823 0.84389 -0.22188 2.97024 0.92405 -2.22166 -1.22327 1.91420 2.95269 -0.19302 2.61838 -0.55320 -1.56889 1.54272 0.50491 -2.66667 -3.10057 0.04153 -0.00814 3.13396 3.09966 -0.06383 0.00833 3.12803 3.10196 -0.03698 -0.00995 3.13429 -3.10571 0.07553 0.00619 -3.09575 0.00407 -3.13883 -3.13803 0.00225 -0.00451 3.13544 -3.12388 0.01606 0.00505 3.14114 -3.13920 -0.00311 0.00248 -3.12943 3.10365 -0.02826 -0.00009 -3.14068 -3.14036 0.00223 0.00032 3.14091 -3.13963 0.00097 -3.13616 0.00710 0.00147 -3.13846 3.13592 -0.00661 -0.00146 3.13919 0.00367 3.13547 -3.13239 -0.00060 -0.00743 -3.13922 3.12447 -0.00732 -0.00036 -3.14131 3.13957 -0.00139 0.00037 -3.14100 -3.14026 0.00155 -0.00074 3.14147 3.14021 -0.00076 0.00073 -3.14148 -3.14108 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000013 0.006263 0.001027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.592580e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 5 32 8 8 15 31 5 6 8 25 7 26 9 10 11 12 13 27 14 28 16 29 17 30 18 33 18 34 20 21 19 35 19 36 37 38 22 39 23 40 24 41 24 42 43 1.4655 0.9927 1.2709 1.3889 1.4262 1.0227 1.5835 1.5318 1.5385 1.1079 1.5217 1.1093 1.4197 1.4212 1.4171 1.4173 1.4138 1.0969 1.4123 1.0953 1.413 1.0965 1.4125 1.0945 1.4135 1.0957 1.4151 1.0958 1.4213 1.4205 1.4141 1.0958 1.4148 1.0962 1.0957 1.096 1.4089 1.098 1.4118 1.091 1.4147 1.0955 1.4136 1.0958 1.0951 -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 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 5 8 8 15 5 5 5 6 6 8 1 1 1 4 4 7 4 4 9 5 5 11 2 2 3 6 6 13 6 6 14 7 7 16 7 7 17 9 9 18 10 10 18 3 3 20 11 11 19 12 12 19 13 13 14 16 16 17 15 15 22 15 15 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 32 15 31 31 6 8 25 8 25 25 4 7 26 7 26 26 9 10 10 11 12 12 3 4 4 13 27 27 14 28 28 16 29 29 17 30 30 18 33 33 18 34 34 20 21 21 19 35 35 19 36 36 14 37 37 17 38 38 22 39 39 23 40 40 24 41 41 24 42 42 23 43 43 108.3551 129.0337 115.804 115.1556 110.8612 109.2133 106.0835 111.7499 108.4352 110.3435 109.3727 107.6273 110.9042 111.7204 106.9776 110.2668 119.4385 121.5813 118.9191 120.3337 120.3365 119.3076 123.9605 121.5738 114.4652 120.7284 119.4731 119.7984 120.2628 119.1363 120.5885 120.3404 119.6828 119.9766 120.2988 118.8733 120.7882 120.0133 119.8593 120.1274 120.4828 119.5952 119.9219 117.1418 123.0879 119.7699 120.211 119.7179 120.0703 120.254 119.8184 119.9253 119.5919 120.1716 120.2365 119.5853 120.1783 120.2341 120.3018 119.8978 119.8003 119.189 119.4053 121.4057 120.2322 119.5326 120.2353 121.2646 118.9101 119.8253 119.2425 120.2982 120.4593 -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 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 32 32 32 15 15 31 31 8 8 31 31 6 6 6 8 8 8 25 25 25 5 5 8 8 25 25 5 5 6 6 25 25 1 1 4 4 26 26 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 6 6 27 27 6 6 28 28 7 7 29 29 7 7 30 30 9 9 33 33 10 10 34 34 3 3 21 21 3 3 20 20 11 11 35 35 12 12 36 36 15 15 39 39 15 15 40 40 20 20 41 41 21 21 42 1 1 1 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 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 8 8 8 8 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 7 26 2 4 2 4 20 21 20 21 1 7 26 1 7 26 1 7 26 9 10 9 10 9 10 2 3 2 3 2 3 11 12 11 12 11 12 13 27 13 27 14 28 14 28 16 29 16 29 17 30 17 30 18 33 18 33 18 34 18 34 19 35 19 35 19 36 19 36 14 37 14 37 13 37 13 37 22 39 22 39 23 40 23 40 17 38 17 38 16 38 16 38 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 53.6155 175.172 -64.1356 0.6262 -179.1238 -178.3809 1.8691 -179.1502 1.0856 -0.1378 -179.902 -51.3053 -170.3572 68.8805 -174.8613 66.0868 -54.6755 66.216 -52.836 -173.5982 103.4659 -73.6579 -134.4473 48.4289 -12.6087 170.2675 52.9603 -127.2831 -70.0678 109.6888 169.1989 -11.0445 150.0549 -31.6704 -89.8637 88.411 28.9624 -152.7628 -177.6632 2.3536 -0.4624 179.5544 177.6103 -3.6603 0.472 179.2014 177.7274 -2.1142 -0.565 179.5933 -177.9422 4.3302 0.3501 -177.3774 0.2329 -179.8432 -179.784 0.1399 -0.2552 179.6488 -178.966 0.938 0.2875 179.9757 -179.8713 -0.1831 0.1432 -179.2992 177.8267 -1.6157 -0.0072 -179.9487 -179.9309 0.1276 0.0191 179.9605 -179.8846 0.0568 -179.6919 0.3989 0.0805 -179.8287 179.679 -0.3688 -0.0792 179.873 0.2087 179.6489 -179.4784 -0.0382 -0.4234 -179.8633 179.0184 -0.4215 -0.0221 -179.984 179.8872 -0.0746 0.0207 -179.9701 -179.9305 0.0787 -0.0365 179.9956 179.9251 -0.0429 0.0373 -179.9948 -179.972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 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5.661063 3.891001 2.162206 4.664744 6.182729 6.870072 3.414373 7.092319 5.875301 4.748921 6.918570 6.001818 6.979669 3.810731 2.636493 4.322273 0.000000 4.025293 2.357663 3.871019 3.365176 2.720727 4.598829 2.168369 2.878350 5.825430 4.857902 1.093471 3.419986 7.004383 6.224270 4.471476 2.162673 3.893555 7.176743 3.414810 5.738994 4.281952 6.632882 5.435323 6.510965 3.925450 2.543501 6.030801 4.232597 0.000000 2.310765 5.212055 5.274898 3.502144 2.727824 4.504948 2.158503 4.599949 4.761828 5.596405 3.414068 1.092035 6.002285 6.681490 6.535363 3.890031 2.168586 6.858200 3.416329 7.330879 7.226042 8.609091 8.521208 9.146236 3.062175 3.685051 4.285240 5.811381 4.316394 0.000000 4.858556 3.197033 1.022938 2.564002 3.963784 3.241689 4.272901 2.095251 3.728884 4.115869 4.588954 4.889885 4.862276 5.162735 2.088754 5.422293 5.682905 5.480275 5.918611 2.537419 3.369636 3.928449 4.504784 4.733682 2.278462 4.571391 3.641500 4.306852 4.572751 5.107982 0.000000 0.981485 4.451395 5.119101 2.659561 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2.012293 2.422453 3.275183 3.997735 2.727410 3.065870 4.477801 3.732003 3.546147 3.808064 6.439392 5.699055 5.132957 4.016959 5.974426 7.428482 7.063146 8.779674 8.473800 9.251074 2.978421 2.415689 2.995830 3.539179 4.680561 3.301116 5.000266 0.000000 5.036407 6.516093 6.346048 4.726260 5.563080 3.452519 6.823900 5.832159 2.177666 3.925251 7.986274 7.077419 1.095742 3.439819 7.550950 9.178711 8.400902 2.180252 9.366446 8.169090 8.366588 9.442577 9.611586 10.108600 4.682837 5.993428 2.504473 5.020456 8.091430 6.417375 6.019615 4.252076 0.000000 5.444777 4.830210 6.126159 4.749238 5.288234 3.446812 6.764490 5.083857 3.915273 2.173397 7.353073 7.767426 3.438203 1.095761 7.012784 8.756874 9.107263 2.179452 9.550663 8.161038 7.068357 9.199005 8.250723 9.246766 5.582672 4.858561 5.012132 2.510860 6.868175 7.625092 6.510103 4.640509 4.346826 0.000000 5.789154 4.952753 5.148541 5.438760 4.723734 6.883675 3.445153 4.968257 7.934399 7.402433 2.175431 3.920466 9.252225 8.797665 5.401065 1.095779 3.439627 9.638735 2.180199 6.090176 5.500153 6.784216 6.260229 6.867868 5.599834 4.780460 7.851697 6.864997 2.504085 5.014312 5.485736 6.628016 10.087820 9.340585 0.000000 4.803895 6.760722 6.046882 5.429489 4.725004 6.723796 3.445667 6.006019 7.046166 7.837493 3.919790 2.176420 8.366460 9.039634 6.923869 3.438891 1.096200 9.279900 2.179635 7.210951 7.817612 8.309254 8.835253 9.068857 4.882462 5.552674 6.439654 7.898803 5.016242 2.518032 5.636624 5.748591 8.805047 9.921553 4.346928 0.000000 5.881569 6.464047 7.041978 5.472843 6.186792 3.941983 7.665290 6.246125 3.442640 3.446895 8.594556 8.307430 2.180666 2.182755 8.090349 9.945660 9.698870 1.095671 10.446034 8.972432 8.517787 10.119438 9.720487 10.467881 5.908167 6.165111 4.347100 4.355135 8.387293 7.850871 7.072647 4.941845 2.514173 2.513401 10.712056 10.305536 0.000000 6.079012 6.608142 6.135806 6.190813 5.457578 7.675574 3.936401 6.180168 8.376572 8.547724 3.444399 3.445258 9.755740 9.900146 6.591370 2.181533 2.182778 10.449501 1.095991 6.907810 7.142338 7.710161 7.916781 8.188340 5.926409 5.943632 7.977558 8.292237 4.349147 4.355805 6.046650 7.045452 10.389639 10.633655 2.514106 2.513566 11.527258 0.000000 6.968738 4.898216 2.638458 4.799762 5.946404 5.700314 5.724722 4.023861 6.136360 6.551901 5.738391 5.996508 7.275803 7.626112 2.186717 6.012178 6.262716 7.953259 6.268649 1.098031 3.453114 2.174488 3.912770 3.441492 4.348095 6.501547 5.832361 6.568506 5.901632 6.370253 2.290063 7.281619 7.814533 8.388618 6.368623 6.791368 8.910464 6.794564 0.000000 6.422106 2.205671 2.745692 4.317818 5.009312 5.028666 5.177637 2.789777 6.249605 4.950560 4.596192 6.329827 7.201562 6.105883 2.174821 5.345894 6.894517 7.142708 6.466135 3.443289 1.090977 3.928486 2.188289 3.455847 4.901132 4.741016 6.639344 4.253893 3.897910 6.995155 3.749130 6.599475 8.169235 6.389843 5.329572 7.885072 8.075771 7.206543 4.349508 0.000000 9.259958 6.427841 4.598510 7.013387 8.090467 7.871766 7.770700 5.918754 8.428043 8.480465 7.435318 8.146459 9.467871 9.511775 3.444084 7.485478 8.195817 9.971724 7.871591 2.169518 3.933057 1.095512 3.436791 2.182317 6.734313 8.463201 8.235605 8.311093 7.417648 8.671110 4.619484 9.580548 10.037715 10.112077 7.508705 8.735093 10.869509 8.181352 2.494611 5.023945 0.000000 8.865029 4.715709 4.662038 6.699522 7.437021 7.407566 7.383768 5.164414 8.518486 7.322530 6.599471 8.401344 9.419066 8.351141 3.431757 6.965535 8.693344 9.346606 8.033629 3.910563 2.165603 3.434517 1.095828 2.177162 7.109825 7.208120 8.832588 6.643191 5.954215 9.147229 5.492421 9.082487 10.324281 8.536033 6.652698 9.615122 10.205172 8.529373 5.008591 2.510217 4.345547 0.000000 10.056404 6.373757 5.358081 7.770918 8.702705 8.570649 8.458577 6.362391 9.425018 8.806303 7.799650 9.165244 10.387563 9.827434 3.933500 7.901932 9.255040 10.575540 8.651017 3.441234 3.453059 2.182658 2.183364 1.095111 7.839725 8.761287 9.496364 8.355920 7.452850 9.853897 5.831093 10.339467 11.131942 10.188315 7.642798 9.990056 11.440944 8.970521 4.346241 4.361175 2.518870 2.513781 0.000000 0.2535006 0.1853624 0.1224718 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= 268 268 269 269 269 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 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= 16653 NPrTT= 85639 LenC2= 14391 LenP2D= 44938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.77D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1015.08626174438 -1015.10624825787 -0.019986513497 -1015.36865501245 -0.262406754578 -1015.30679335574 0.061861656710 -1015.48203395896 -0.175240603214 -1015.49614556023 -0.014111601279 -1015.49687707351 -0.000731513276 -1015.49709188970 -0.000214816193 -1015.49710007804 -0.000008188336 -1015.49698684964 0.000113228400 -1015.49699745731 -0.000010607670 -1015.49699611383 0.000001343481 -1015.49699776166 -0.000001647828 -1015.49699780217 -0.000000040510 -1015.49699780350 -0.000000001334 -1015.49699780382 -0.000000000315 -1015.49699780386 -0.000000000045 -1015.49699780388 -0.000000000023 -1015.49699780 18 1.011333378481e+03 -6.198915428155e+03 2.254906175203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253824 IEndB= 253824 NGot= 402653184 MDV= 402493563 LenX= 402493563 LenY= 402415838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.59037831e-01 -9.89581565e-01 8.91718664e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015255671 0.011584685 0.009621047 -0.006404810 0.004937167 -0.070718243 -0.003133449 -0.001217417 -0.006726253 -0.006873042 0.001865587 0.004055987 -0.000400952 0.001811923 -0.003861705 -0.006650204 0.003891334 0.004184240 0.004513417 -0.007319934 -0.008851216 0.000642851 -0.007757395 0.074367775 0.000764092 0.001724503 0.005425081 -0.003199040 0.000742175 -0.010405680 -0.002525130 -0.004720610 -0.007692842 0.007561448 -0.000333991 0.008553382 0.006392638 -0.001980557 0.009510645 0.002737127 -0.004203865 -0.009187268 0.016309923 0.008483440 0.010230998 -0.008099194 0.000614593 -0.005387332 0.000647675 0.004855268 0.006872736 0.008877151 -0.006946715 -0.000193121 -0.008539592 0.007257134 0.001167471 0.001652359 0.001234597 -0.000771576 0.005156676 0.006399006 -0.014467639 -0.005080170 -0.005273987 0.008794732 -0.004261083 -0.001465043 -0.006749364 -0.009207942 -0.005590399 -0.003308285 0.001307426 -0.002176835 -0.008314452 -0.007635588 -0.002783792 0.003473810 -0.002316478 0.002629714 0.003615157 -0.001265140 0.000220652 -0.000845564 0.000813331 0.000142403 -0.000792431 0.001345451 0.000088581 -0.000529654 0.001585281 0.002349116 -0.001351937 0.005468854 -0.005633212 -0.000725456 0.002612627 -0.000803771 0.003570676 0.001147157 -0.001848179 -0.003401034 -0.003833123 0.000324938 -0.003044045 0.000248637 0.003571808 0.003887485 0.003761345 -0.002890788 0.000019426 -0.003912851 0.003782743 0.000651898 0.003390221 0.001058677 0.006440633 -0.001191437 -0.001663663 0.004147988 -0.001933212 -0.001933695 0.003079026 -0.001026677 -0.000000676 -0.003436720 -0.004702246 -0.003025521 -0.000908376 0.074367775 0.010457474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1015.50987323778 -1015.50989669272 -0.000023454947 -1015.50989625866 0.000000434064 -1015.50989683885 -0.000000580194 -1015.50989687154 -0.000000032691 -1015.50989688150 -0.000000009959 -1015.50989688194 -0.000000000435 -1015.50989688195 -0.000000000010 -1015.50989688 8 1.010284536440e+03 -6.163461253150e+03 2.237720337899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253824 IEndB= 253824 NGot= 402653184 MDV= 402493563 LenX= 402493563 LenY= 402415838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 -18.760937 -18.747233 -14.052797 -10.015494 -9.962393 -9.959982 -9.932403 -9.929315 -9.917061 -9.916524 -9.915418 -9.915253 -9.914295 -9.913346 -9.910737 -9.909789 -9.909347 -9.907271 -9.903464 -9.902580 -9.902267 -9.901953 -9.899785 -9.898231 -0.960854 -0.932770 -0.872275 -0.790000 -0.776144 -0.773207 -0.733416 -0.691600 -0.685776 -0.682992 -0.680736 -0.669174 -0.649536 -0.600197 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3324 -1.8892 2.6589 3.2787 -123.2908 -147.2465 -129.2520 -7.0113 0.2574 1.8363 9.9723 -13.9834 4.0111 -7.0113 0.2574 1.8363 15.3788 -5.9379 14.8996 -41.8600 -69.3590 2.2401 -2.5473 -8.0808 8.9819 2.2757 -6065.8196 -4911.6576 -932.1753 -145.0834 -106.6249 -264.9908 -6.4861 -125.5083 -125.9568 -1664.5164 -1127.2834 -881.7381 -48.3930 -60.6303 -19.4833 0 -1015.5098969 9.107E-9 2.133E-5 7.4141501,-10.3962979,2.9821478,-5.2127352,0.1914016,1.3652528 C01 [X(C21H19N1O2)] -0.1307921 -0.7432877 1.0461037 @ -0.000047434 -0.000010844 -0.000029979 -0.000011481 0.000003071 -0.000081982 -0.000062384 -0.000032440 -0.000042722 0.000004795 -0.000017590 -0.000028962 0.000006071 0.000057654 0.000017381 0.000012259 -0.000011621 -0.000001006 0.000012501 0.000001400 0.000040638 0.000031079 0.000030943 0.000124619 0.000016753 0.000017704 -0.000004725 0.000007571 -0.000018575 0.000001379 -0.000007238 0.000002826 0.000009749 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0.000003261 0.000001882 -0.000001339 -0.000014154 -0.000006050 0.000005747 0.000001367 0.000007274 -0.000001685 -0.000011986 0.000006224 0.000001606 0.000000362 0.000009398 0.000002501 -0.000003470 298.2301999999998 AuxInfo=1/0/N:18,19,24,13,14,16,17,22,23,9,10,11,12,20,21,6,7,15,4,5,8,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:43OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s4;s6;s6;s7;s7;s9;s10;s3;s11;s12;s13s14;s16s17;s15;s15;s20;s21;s22s23;s4;s5;s9;s10;s11;s12;s3;s1;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000266069 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:18,19,24,13,14,16,17,22,23,9,10,11,12,20,21,6,7,15,4,5,8,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:43OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s4;s6;s6;s7;s7;s9;s10;s3;s11;s12;s13s14;s16s17;s15;s15;s20;s21;s22s23;s4;s5;s9;s10;s11;s12;s3;s1;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14040.inp" -scrdir="/scratch/" chk=000266069-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 000266069 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000235 0.000074 0.080086 0.026415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.715088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1899.9464423340 278 652 278 84 84 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 0 298.2301999999998 AuxInfo=1/0/N:18,19,24,13,14,16,17,22,23,9,10,11,12,20,21,6,7,15,4,5,8,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:43OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s4;s6;s6;s7;s7;s9;s10;s3;s11;s12;s13s14;s16s17;s15;s15;s20;s21;s22s23;s4;s5;s9;s10;s11;s12;s3;s1;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.334203 0.000000 4.815060 2.348720 0.000000 2.488883 2.455535 2.462930 0.000000 1.465474 2.980521 3.614771 1.583482 0.000000 2.885239 3.134935 3.467585 1.531829 2.565437 0.000000 2.411188 3.564899 3.763647 2.570311 1.521711 3.909584 0.000000 3.828573 1.270895 1.388941 1.538488 2.545149 2.541658 3.079302 0.000000 3.327950 4.496733 4.341358 2.549457 3.517621 1.419692 4.756273 3.726015 0.000000 3.674122 3.079023 4.163452 2.578054 3.273008 1.421153 4.709869 3.051655 2.446737 0.000000 3.687241 3.406519 3.854444 3.409256 2.549882 4.801402 1.417096 3.275821 5.851515 5.365461 0.000000 2.780017 4.846134 4.522330 3.396038 2.550096 4.668200 1.417305 4.134595 5.167987 5.699700 2.446055 0.000000 4.356440 5.492447 5.549147 3.857162 4.714275 2.462874 6.057724 4.902815 1.413846 2.829520 7.138003 6.490140 0.000000 4.622165 4.404129 5.407266 3.871240 4.530579 2.457047 6.017789 4.408043 2.819518 1.412251 6.742207 6.917414 2.444573 0.000000 6.179951 2.997608 1.426237 3.852576 4.896091 4.760883 4.869210 2.541345 5.646692 5.244771 4.613429 5.636084 6.760424 6.425282 0.000000 4.820336 4.600312 4.659984 4.631777 3.849596 6.095775 2.455147 4.413318 7.053097 6.745402 1.413021 2.824706 8.389373 8.129496 5.176015 0.000000 4.166440 5.748638 5.228138 4.622898 3.849043 5.992018 2.454391 5.084524 6.498247 7.014208 2.823662 1.412529 7.846325 8.275352 6.107557 2.444790 0.000000 4.915478 5.458169 6.003202 4.377236 5.132546 2.846316 6.599149 5.182005 2.448733 2.454462 7.524738 7.263519 1.413519 1.415065 7.103309 8.867267 8.647022 0.000000 5.017356 5.650407 5.289628 5.135559 4.361615 6.606512 2.840413 5.203519 7.335271 7.468500 2.450963 2.451687 8.704568 8.814070 5.900602 1.414106 1.414824 9.369869 0.000000 7.130854 4.394340 2.429800 4.850613 5.952976 5.752886 5.766295 3.767159 6.403267 6.400385 5.565165 6.265856 7.514681 7.509045 1.421341 5.880175 6.550438 8.014051 6.367881 0.000000 6.838645 2.921725 2.502805 4.592415 5.448267 5.391902 5.470258 3.078533 6.469045 5.532121 4.933412 6.452119 7.478046 6.681399 1.420501 5.507712 6.902885 7.574142 6.481438 2.458249 0.000000 8.476737 5.394546 3.731287 6.189062 7.241594 7.053317 6.989132 4.983864 7.737097 7.572820 6.602944 7.512467 8.787008 8.639916 2.454800 6.768193 7.661286 9.201707 7.304216 1.408915 2.837569 0.000000 8.232817 4.285057 3.772404 5.987355 6.833543 6.761927 6.746240 4.485069 7.789417 6.857912 6.080740 7.665317 8.754532 7.934814 2.442760 6.446355 7.960380 8.822686 7.400006 2.814743 1.411795 2.440024 0.000000 8.972372 5.358895 4.263086 6.678403 7.630317 7.497438 7.424472 5.282439 8.358735 7.779488 6.835194 8.145371 9.352989 8.836728 2.838393 7.029182 8.311408 9.573472 7.783693 2.448214 2.462317 1.414739 1.413614 0.000000 2.739592 3.341329 2.518685 1.107897 2.169538 2.155758 2.708035 2.186207 2.598680 3.460778 3.705344 3.075256 4.009657 4.610608 3.931720 4.705706 4.229217 4.834808 4.925624 4.641730 4.947942 6.040580 6.274367 6.748531 0.000000 2.130322 2.626351 3.980432 2.182614 1.109307 2.845495 2.171548 2.698094 4.022959 3.044563 2.687882 3.422971 5.039937 4.295861 5.114195 4.083508 4.599416 5.154876 4.867576 6.332276 5.381325 7.528751 6.752263 7.718340 3.067066 0.000000 3.370165 4.985660 4.373552 2.739004 3.673967 2.179672 4.651180 4.004954 1.096862 3.440838 5.846532 4.772667 2.177935 3.916375 5.706350 6.906303 6.025938 3.441158 6.987172 6.273576 6.715653 7.646060 8.008388 8.427721 2.327033 4.426839 0.000000 3.965631 2.391062 4.038087 2.779512 3.250904 2.176062 4.567562 2.800462 3.436845 1.095331 4.948991 5.749269 3.924739 2.183695 4.960210 6.335430 6.978178 3.449349 7.232431 6.249556 4.994567 7.328665 6.298133 7.357827 3.825915 2.711560 4.342247 0.000000 4.053889 2.755484 3.786766 3.486167 2.752644 4.730939 2.179289 3.029592 5.954991 5.017807 1.096475 3.439807 7.152278 6.390240 4.404153 2.178792 3.920131 7.341466 3.443654 5.538698 4.429085 6.487208 5.573418 6.510130 4.054009 2.472836 6.138389 4.405329 0.000000 2.427609 5.356021 4.943861 3.466057 2.738818 4.486869 2.169073 4.531958 4.702281 5.627634 3.432030 1.094524 5.955828 6.706715 6.183769 3.918658 2.185397 6.853293 3.447727 6.762916 7.106948 8.080036 8.366388 8.808999 2.988355 3.735575 4.183881 5.874397 4.335904 0.000000 4.731440 3.220485 1.022710 2.517653 3.743166 3.519856 3.816065 2.052254 4.089870 4.496313 4.164807 4.268578 5.356503 5.668865 2.078497 4.865009 4.957006 6.037384 5.225447 2.532188 3.380495 3.938261 4.521246 4.756594 2.120797 4.356627 3.879905 4.594704 4.343966 4.542234 0.000000 0.992708 4.444911 5.057780 2.599000 2.012292 2.422453 3.275183 3.997736 2.727410 3.065870 4.477801 3.732004 3.546148 3.808064 6.439392 5.699056 5.132956 4.016959 5.974425 7.428482 7.063146 8.779674 8.473800 9.251075 2.978422 2.415689 2.995830 3.539179 4.680560 3.301116 5.000266 0.000000 5.036407 6.516093 6.346048 4.726260 5.563080 3.452519 6.823900 5.832160 2.177666 3.925251 7.986274 7.077420 1.095742 3.439819 7.550950 9.178711 8.400901 2.180251 9.366445 8.169091 8.366589 9.442578 9.611586 10.108600 4.682837 5.993427 2.504472 5.020456 8.091430 6.417375 6.019615 4.252076 0.000000 5.444778 4.830209 6.126158 4.749238 5.288234 3.446812 6.764490 5.083857 3.915273 2.173397 7.353073 7.767426 3.438203 1.095760 7.012783 8.756874 9.107262 2.179452 9.550662 8.161038 7.068356 9.199005 8.250723 9.246766 5.582671 4.858561 5.012131 2.510860 6.868175 7.625092 6.510102 4.640509 4.346826 0.000000 5.789153 4.952753 5.148541 5.438760 4.723734 6.883675 3.445153 4.968257 7.934399 7.402432 2.175430 3.920466 9.252225 8.797665 5.401065 1.095779 3.439627 9.638734 2.180200 6.090177 5.500152 6.784216 6.260229 6.867869 5.599834 4.780460 7.851696 6.864996 2.504085 5.014311 5.485736 6.628016 10.087819 9.340584 0.000000 4.803894 6.760723 6.046882 5.429490 4.725004 6.723796 3.445667 6.006019 7.046167 7.837493 3.919790 2.176420 8.366460 9.039634 6.923870 3.438891 1.096201 9.279900 2.179635 7.210952 7.817612 8.309254 8.835254 9.068858 4.882462 5.552675 6.439654 7.898803 5.016242 2.518032 5.636624 5.748592 8.805047 9.921553 4.346928 0.000000 5.881569 6.464047 7.041979 5.472843 6.186792 3.941983 7.665290 6.246126 3.442640 3.446895 8.594557 8.307430 2.180667 2.182754 8.090349 9.945661 9.698870 1.095671 10.446034 8.972432 8.517787 10.119438 9.720487 10.467882 5.908168 6.165111 4.347100 4.355135 8.387293 7.850871 7.072647 4.941845 2.514173 2.513401 10.712056 10.305536 0.000000 6.079011 6.608142 6.135806 6.190813 5.457578 7.675574 3.936400 6.180168 8.376572 8.547723 3.444398 3.445257 9.755740 9.900146 6.591370 2.181532 2.182778 10.449501 1.095991 6.907810 7.142338 7.710161 7.916782 8.188340 5.926408 5.943631 7.977558 8.292237 4.349147 4.355804 6.046649 7.045451 10.389638 10.633654 2.514106 2.513566 11.527258 0.000000 6.968738 4.898216 2.638458 4.799763 5.946405 5.700315 5.724722 4.023862 6.136361 6.551901 5.738390 5.996508 7.275804 7.626113 2.186717 6.012178 6.262716 7.953260 6.268648 1.098030 3.453114 2.174488 3.912770 3.441492 4.348095 6.501546 5.832361 6.568506 5.901632 6.370253 2.290064 7.281619 7.814534 8.388618 6.368622 6.791369 8.910465 6.794564 0.000000 6.422106 2.205671 2.745692 4.317818 5.009313 5.028666 5.177637 2.789777 6.249605 4.950560 4.596192 6.329827 7.201562 6.105883 2.174821 5.345895 6.894516 7.142708 6.466134 3.443289 1.090977 3.928486 2.188290 3.455848 4.901132 4.741015 6.639343 4.253892 3.897909 6.995154 3.749130 6.599475 8.169234 6.389842 5.329572 7.885072 8.075771 7.206543 4.349508 0.000000 9.259959 6.427842 4.598510 7.013388 8.090468 7.871767 7.770701 5.918754 8.428043 8.480465 7.435318 8.146460 9.467871 9.511776 3.444085 7.485478 8.195818 9.971725 7.871592 2.169518 3.933058 1.095512 3.436791 2.182317 6.734314 8.463201 8.235606 8.311093 7.417648 8.671110 4.619485 9.580549 10.037715 10.112077 7.508705 8.735094 10.869510 8.181352 2.494611 5.023946 0.000000 8.865029 4.715710 4.662038 6.699523 7.437022 7.407566 7.383769 5.164414 8.518487 7.322530 6.599471 8.401344 9.419066 8.351141 3.431757 6.965535 8.693344 9.346607 8.033629 3.910562 2.165603 3.434517 1.095827 2.177162 7.109824 7.208120 8.832587 6.643190 5.954215 9.147229 5.492421 9.082487 10.324282 8.536033 6.652698 9.615123 10.205172 8.529373 5.008591 2.510217 4.345547 0.000000 10.056404 6.373757 5.358081 7.770918 8.702705 8.570649 8.458578 6.362391 9.425018 8.806303 7.799650 9.165243 10.387563 9.827434 3.933499 7.901932 9.255040 10.575540 8.651016 3.441234 3.453059 2.182657 2.183364 1.095110 7.839725 8.761286 9.496364 8.355919 7.452850 9.853896 5.831093 10.339467 11.131942 10.188314 7.642798 9.990056 11.440944 8.970522 4.346240 4.361175 2.518869 2.513781 0.000000 C21H19NO2 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 0 298.2301999999998 AuxInfo=1/0/N:18,19,24,13,14,16,17,22,23,9,10,11,12,20,21,6,7,15,4,5,8,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,24.1/rA:43OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s3s4;s6;s6;s7;s7;s9;s10;s3;s11;s12;s13s14;s16s17;s15;s15;s20;s21;s22s23;s4;s5;s9;s10;s11;s12;s3;s1;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2535006 0.1853624 0.1224718 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= 16653 NPrTT= 85639 LenC2= 14391 LenP2D= 44938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.77D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1015.11699277816 -1015.07405377007 0.042939008088 -1015.36205450069 -0.288000730617 -1015.36410317936 -0.002048678668 -1015.47800077040 -0.113897591039 -1015.50842386281 -0.030423092410 -1015.50931324913 -0.000889386323 -1015.50971368990 -0.000400440773 -1015.50972728836 -0.000013598458 -1015.50980951537 -0.000082227011 -1015.50981880550 -0.000009290130 -1015.50981748710 0.000001318398 -1015.50981918513 -0.000001698029 -1015.50981923356 -0.000000048427 -1015.50981923526 -0.000000001700 -1015.50981923556 -0.000000000295 -1015.50981923564 -0.000000000086 -1015.50981923566 -0.000000000015 -1015.50981924 18 1.010285021155e+03 -6.163461829213e+03 2.237720546488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254284 IEndB= 254284 NGot= 402653184 MDV= 402493103 LenX= 402493103 LenY= 402415378 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= 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= 402652472 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= 760000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 5.41D+02 1.13D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.21D+02 1.92D+00. 129 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 4.71D-01 6.69D-02. 129 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.55D-04 6.51D-04. 99 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 4.68D-08 2.48D-05. 9 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 4.36D-12 1.92D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.43D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 627 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.723 -21.949 210.349 10.776 24.758 205.962 504.506 -38.111 332.140 29.511 76.422 480.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7286.700S Sun Mar 4 11:46:28 2018 -18.76094 -18.74722 -14.05279 -10.01550 -9.96238 -9.95998 -9.93238 -9.92930 -9.91706 -9.91651 -9.91542 -9.91524 -9.91429 -9.91334 -9.91074 -9.90977 -9.90934 -9.90727 -9.90346 -9.90259 -9.90227 -9.90197 -9.89979 -9.89824 -0.96085 -0.93278 -0.87227 -0.78999 -0.77614 -0.77320 -0.73341 -0.69160 -0.68577 -0.68299 -0.68073 -0.66918 -0.64953 -0.60020 -0.57847 -0.56365 -0.55637 -0.54334 -0.53567 -0.52236 -0.51460 -0.49213 -0.47138 -0.46461 -0.45584 -0.44873 -0.43914 -0.42212 -0.40875 -0.40313 -0.40265 -0.39560 -0.39146 -0.38742 -0.38156 -0.37859 -0.37419 -0.37119 -0.36522 -0.35834 -0.34403 -0.33170 -0.32783 -0.32381 -0.31767 -0.31156 -0.30884 -0.30696 -0.30242 -0.29489 -0.28208 -0.27136 -0.23816 -0.23570 -0.23076 -0.23046 -0.22112 -0.21653 -0.20690 -0.20228 -0.06403 -0.05000 -0.04713 -0.04199 -0.03307 -0.03206 -0.00738 0.03815 0.05590 0.08006 0.08850 0.09206 0.09698 0.10032 0.10419 0.11076 0.11612 0.12492 0.12606 0.12879 0.13102 0.13582 0.13866 0.14411 0.14621 0.15036 0.15898 0.16928 0.16935 0.17507 0.18266 0.18561 0.19008 0.20056 0.20437 0.21365 0.21830 0.22167 0.22805 0.23527 0.24485 0.25117 0.25382 0.26597 0.27289 0.27478 0.27903 0.28317 0.28947 0.29142 0.29284 0.29895 0.30480 0.31206 0.31761 0.32325 0.32793 0.33421 0.33933 0.34699 0.34800 0.35354 0.35840 0.36003 0.36207 0.36501 0.36806 0.37084 0.37191 0.37812 0.38347 0.38522 0.39255 0.39732 0.39932 0.40049 0.40500 0.40721 0.41139 0.41575 0.41881 0.42100 0.42536 0.43205 0.44511 0.44934 0.45294 0.46734 0.46921 0.47437 0.47965 0.48844 0.49388 0.49588 0.50437 0.53460 0.54688 0.56683 0.57184 0.58278 0.58931 0.59403 0.59749 0.60429 0.61443 0.61723 0.62342 0.62766 0.62953 0.63490 0.64774 0.65407 0.65639 0.67518 0.68472 0.70271 0.70802 0.71827 0.72722 0.74359 0.75413 0.79848 0.81142 0.82116 0.82956 0.84712 0.87670 0.89308 0.90050 0.90823 0.91083 0.91803 0.92470 0.93734 0.94178 0.95069 0.96885 0.97284 0.99092 1.00374 1.01579 1.02418 1.04101 1.05426 1.06274 1.07203 1.08799 1.10635 1.11464 1.13501 1.15081 1.15621 1.18493 1.19206 1.19807 1.21624 1.25762 1.27998 1.29549 1.32819 1.34181 1.36473 1.38186 1.41938 1.45257 1.49135 1.51610 1.54617 1.76851 1.81164 22.27564 22.30210 22.36603 22.49318 22.53641 22.54630 22.55062 22.55273 22.55678 22.56685 22.62299 22.62874 22.64332 22.66877 22.67172 22.68083 22.69191 22.71781 22.76652 22.77079 22.78900 31.50952 41.54525 41.59447 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.454053 -0.276111 -0.446726 -0.446916 -0.258938 0.425745 0.475940 0.202596 -0.434673 -0.358264 -0.418712 -0.396309 -0.228696 -0.236296 0.487826 -0.234403 -0.230072 -0.238694 -0.240594 -0.449777 -0.345930 -0.196719 -0.217305 -0.253576 0.222668 0.251229 0.241341 0.287336 0.257062 0.270469 0.306232 0.356747 0.229292 0.229430 0.227206 0.222693 0.231483 0.226781 0.220636 0.305914 0.227287 0.227167 0.229687 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 N C C C C C C C C C C C C C C C C C C C C C -0.097306 -0.276111 -0.140494 -0.224248 -0.007709 0.425745 0.475940 0.202596 -0.193332 -0.070928 -0.161651 -0.125839 0.000595 -0.006866 0.487826 -0.007197 -0.007379 -0.007211 -0.013812 -0.229141 -0.040016 0.030568 0.009862 -0.023890 0.00000 -1.62373737e-01 -6.39982861e-01 1.10793843e+00 2.96722695e+02 -2.19488956e+01 2.10349050e+02 1.07756648e+01 2.47582663e+01 2.05961848e+02 -10.2135 -6.4197 -0.0005 0.0002 0.0005 4.7793 13.5262 25.2816 31.7116 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 13.4393 25.2355 31.6876 40.5126 47.9264 55.8365 86.5145 93.4676 104.7529 154.7289 190.7591 205.8799 221.6881 235.9140 258.6780 286.8013 329.2731 343.0100 357.5473 380.4937 403.9614 404.7761 406.7264 464.9476 492.5961 511.0149 536.9767 550.7767 585.1764 614.1851 614.6135 617.0360 626.6627 638.5772 692.3492 696.0702 707.5171 707.9077 741.0216 762.8794 770.8129 780.6450 807.2629 825.3389 843.4159 861.4463 862.1231 869.9597 918.9701 923.4846 932.5579 958.4266 973.7567 983.7695 984.2534 984.8028 986.5217 989.4394 991.2409 995.3179 999.3881 1000.4019 1004.0564 1026.5600 1027.6362 1028.9462 1081.3262 1084.2078 1088.9724 1155.4449 1163.0245 1172.1852 1172.6121 1173.3214 1186.2331 1187.8867 1189.1270 1192.9717 1210.3154 1233.9284 1257.6564 1285.1814 1311.5563 1323.1807 1325.0774 1341.7351 1373.3918 1380.9655 1386.5680 1390.6809 1427.8631 1440.5474 1441.8261 1478.4578 1484.9395 1485.0773 1512.3182 1587.6028 1593.7548 1598.3624 1606.3008 1610.9163 1615.5655 1616.4013 2981.5099 3003.3684 3110.5082 3120.6813 3121.5841 3129.4279 3129.8832 3132.6786 3141.5973 3142.0112 3145.1390 3152.0333 3156.0450 3165.6179 3165.7889 3166.3289 3196.9371 3528.4872 3529.5006 5.7738 4.3983 3.9404 3.8678 4.9378 4.7282 5.1484 5.5422 6.7717 6.4270 5.0703 5.4732 4.6343 4.6785 4.3339 4.4053 8.0409 5.5970 1.7373 1.9450 2.8371 2.8582 2.9166 4.6592 4.4244 2.8976 3.8714 4.5267 5.2912 6.3683 6.3978 6.3836 5.4395 1.2012 7.3173 1.9741 1.9644 1.9243 2.3431 1.8562 1.7150 3.4339 3.6131 4.7926 1.2680 1.3369 1.2437 3.2741 1.4433 1.5684 1.4774 4.7227 1.3556 1.6793 1.6039 4.6348 2.8432 5.8199 3.8251 3.1137 1.6183 1.3087 1.4804 2.1883 2.1610 2.1682 1.6265 1.6140 1.5535 1.8738 1.5933 1.0835 1.0557 1.0777 1.4510 1.1596 1.2027 1.2829 1.6126 1.4147 2.1868 1.5231 1.2517 1.3138 1.4071 1.3702 2.3647 6.9408 6.6550 3.0611 2.3785 2.1561 2.1572 2.2107 2.3547 2.3637 2.1596 6.1524 6.2059 7.3979 5.0365 4.2996 6.0271 5.9486 1.0837 1.0856 1.0887 1.0864 1.0847 1.0885 1.0872 1.0868 1.0922 1.0935 1.0934 1.0958 1.0961 1.1013 1.1001 1.0996 1.0951 1.0654 1.0761 0.0006 0.0017 0.0023 0.0037 0.0067 0.0087 0.0227 0.0285 0.0438 0.0907 0.1087 0.1367 0.1342 0.1534 0.1709 0.2135 0.5137 0.3880 0.1309 0.1659 0.2728 0.2759 0.2843 0.5934 0.6325 0.4458 0.6577 0.8091 1.0675 1.4154 1.4239 1.4320 1.2586 0.2886 2.0666 0.5635 0.5794 0.5682 0.7581 0.6365 0.6004 1.2329 1.3873 1.9235 0.5314 0.5845 0.5446 1.4600 0.7181 0.7881 0.7570 2.5560 0.7573 0.9575 0.9154 2.6484 1.6303 3.3569 2.2144 1.8174 0.9523 0.7717 0.8793 1.3587 1.3446 1.3525 1.1205 1.1178 1.0854 1.4739 1.2698 0.8771 0.8552 0.8742 1.2030 0.9641 1.0020 1.0757 1.3918 1.2691 2.0379 1.4822 1.2686 1.3552 1.4557 1.4533 2.6280 7.7988 7.5384 3.4880 2.8571 2.6362 2.6422 2.8471 3.0592 3.0714 2.9101 9.1364 9.2875 11.1355 7.6565 6.5740 9.2685 9.1572 5.6760 5.7693 6.2061 6.2338 6.2272 6.2804 6.2749 6.2838 6.3509 6.3602 6.3725 6.4147 6.4328 6.5022 6.4961 6.4952 6.5944 7.8153 7.8984 0.8702 0.2923 0.0585 0.0597 0.2323 0.5199 0.8171 1.6736 4.2048 5.0818 8.2845 1.3127 1.8781 0.2659 3.9092 8.1726 12.2133 0.3383 65.5877 82.2691 2.0491 1.0364 0.0405 0.5745 7.2394 29.6105 43.2395 5.4977 2.0101 0.1619 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