Gaussian 09 GINC-KIMIK2025 CBGUSER 000296688 EM64L-G09RevD.01 22-Apr-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 306.2521999999998 0 1 AuxInfo=1/0/N:25,24,18,19,20,12,13,14,15,9,10,21,22,16,17,5,23,8,6,11,3,4,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:46O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s1s4;s5;s6;s6;s7;s9;s10;s8;s8;s11;s11;s12s13;s14;s15;s16;s17;s21s22;s19s20;s23;s3;s4;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13494.inp" -scrdir="/scratch/" chk=000296688.chk nprocshared=4 mem=7GB #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 000296688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 14 12 12 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 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 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 0 2 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 25 25 7 3 4 5 4 6 26 7 27 8 28 29 9 10 11 14 15 12 30 13 31 16 17 18 32 18 33 19 34 20 35 21 36 22 37 38 24 39 24 40 23 41 23 42 25 43 44 45 46 1.2127 1.499 1.4921 1.4857 1.5256 1.4914 1.1048 1.5154 1.1057 1.5087 1.1119 1.1231 1.4026 1.405 1.4875 1.402 1.4037 1.3973 1.0932 1.3969 1.0875 1.4025 1.4064 1.3982 1.0889 1.3988 1.0883 1.3984 1.0876 1.3962 1.097 1.3947 1.0905 1.3934 1.0944 1.0879 1.3978 1.0884 1.3994 1.0894 1.4054 1.0877 1.4052 1.088 1.4929 1.0879 1.0987 1.0983 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 4 2 2 4 4 6 2 2 3 3 7 2 2 2 8 8 28 3 3 9 1 1 4 5 5 14 6 6 12 6 6 13 7 7 16 9 9 18 10 10 18 8 8 19 8 8 20 11 11 21 11 11 22 12 12 13 14 14 24 15 15 24 16 16 23 17 17 23 21 21 22 19 19 20 23 23 23 44 44 45 2 2 3 3 3 3 3 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 25 25 25 25 25 25 5 5 6 26 6 26 26 7 27 7 27 27 8 28 29 28 29 29 9 10 10 4 11 11 14 15 15 12 30 30 13 31 31 16 17 17 18 32 32 18 33 33 19 34 34 20 35 35 21 36 36 22 37 37 13 38 38 24 39 39 24 40 40 23 41 41 23 42 42 22 25 25 20 43 43 44 45 46 45 46 46 119.2874 119.5743 117.2992 119.0193 122.705 116.3412 112.6325 114.8321 120.6161 125.0304 118.0882 110.269 114.8614 111.6975 103.9327 111.3061 108.5249 105.7966 121.7251 118.5472 119.7276 120.1308 121.985 117.7844 119.8787 120.3288 119.7745 119.9882 119.724 120.2874 119.9705 120.374 119.6554 122.7104 117.9606 119.3247 120.2485 119.728 120.0235 120.2176 119.8402 119.9422 119.9768 120.4015 119.621 119.9809 119.8958 120.118 120.3284 120.2188 119.4528 120.5021 119.0586 120.4391 119.8473 120.0877 120.065 120.2022 119.8037 119.9941 120.2253 119.7124 120.0623 120.2696 119.7859 119.9434 120.0702 119.8409 120.0889 119.5038 120.2677 120.2247 119.84 120.1135 120.0465 112.3998 112.545 110.5347 106.9515 107.0189 107.0717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 5 5 5 5 3 3 3 4 4 4 6 6 26 26 2 2 4 4 26 26 2 2 3 3 27 27 2 2 28 28 29 29 3 3 10 10 3 3 9 9 1 1 4 4 5 5 15 15 5 5 14 14 6 6 30 30 6 6 31 31 7 7 17 17 7 7 16 16 9 9 32 32 10 10 33 33 8 8 34 34 8 8 35 35 11 11 36 36 11 11 37 37 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 42 21 21 21 22 22 22 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 25 25 6 26 7 27 8 28 29 8 28 29 7 27 7 27 9 10 9 10 9 10 1 11 1 11 1 11 14 15 14 15 14 15 12 30 12 30 13 31 13 31 16 17 16 17 19 34 19 34 20 35 20 35 18 32 18 32 18 33 18 33 21 36 21 36 22 37 22 37 13 38 13 38 12 38 12 38 24 39 24 39 24 40 24 40 23 41 23 41 23 42 23 42 20 43 20 43 19 43 19 43 22 25 22 25 21 25 21 25 44 45 46 44 45 46 136.6631 -4.7387 -133.1876 2.6524 103.6983 -24.2805 -137.8945 32.0029 -95.9759 150.4101 3.9982 -144.6139 149.9159 1.3038 8.2553 -171.6 -60.9391 119.2056 152.0238 -27.8315 54.949 -128.6111 124.0045 -59.5557 -85.3243 91.1155 -136.8152 44.7328 -8.6395 172.9085 107.3906 -71.0614 -179.8433 -0.0702 0.0103 179.7834 179.9983 -0.0678 0.14 -179.926 163.3331 -15.9139 -13.0366 167.7164 -178.3353 1.3665 0.1253 179.8272 178.4883 -2.3552 0.0347 179.1912 -0.1321 179.9617 -179.9039 0.1899 -0.1694 179.8664 179.8961 -0.068 -179.0991 0.9667 0.138 -179.7962 179.4645 -0.3842 0.1913 -179.6575 0.1032 -179.8972 -179.9908 0.0087 0.048 -179.9516 -179.9879 0.0125 -0.1472 179.8041 -179.8514 0.0999 -0.1736 179.9087 -179.3282 0.7541 -0.3493 -179.9704 179.5854 -0.0356 -0.3083 179.6726 179.5383 -0.4807 0.0087 179.9517 -179.9425 0.0005 0.152 -179.791 -179.9305 0.1265 0.2314 -179.0553 179.8518 0.5652 0.0967 179.3837 -179.8842 -0.5972 -149.5565 -28.7224 90.9424 31.162 151.9961 -88.3391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94983 LenC2= 15900 LenP2D= 49804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.89D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00248 0.00411 0.00812 0.00840 0.00918 0.01538 0.01543 0.01604 0.01720 0.02019 0.02038 0.02057 0.02071 0.02072 0.02078 0.02086 0.02091 0.02093 0.02103 0.02104 0.02108 0.02108 0.02111 0.02111 0.02115 0.02117 0.02118 0.02120 0.02122 0.02124 0.02150 0.02183 0.02345 0.02560 0.03122 0.03572 0.04772 0.05299 0.05649 0.06708 0.07148 0.07300 0.09874 0.10331 0.12019 0.13493 0.14265 0.15714 0.15895 0.15934 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16005 0.16014 0.16017 0.16026 0.16116 0.17865 0.18883 0.21923 0.21997 0.22000 0.22009 0.22017 0.22980 0.23331 0.23492 0.23880 0.24211 0.24381 0.24743 0.25002 0.25107 0.25698 0.26771 0.27765 0.27838 0.30654 0.31366 0.32153 0.32277 0.32778 0.32951 0.33140 0.33267 0.33349 0.33569 0.33840 0.33909 0.33981 0.34249 0.34309 0.34516 0.34886 0.34891 0.34945 0.35000 0.35019 0.35044 0.35057 0.35079 0.35092 0.35108 0.35331 0.38355 0.41306 0.41551 0.41652 0.41687 0.41817 0.41830 0.44642 0.44849 0.45110 0.45235 0.45522 0.45628 0.45747 0.45839 0.45999 0.46119 0.46456 0.48073 0.80726 RFO step: Lambda=-1.04334645D-07. 1 2 3 0.00168153 0.00000220 0.00000000 0.00000193 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.39522 2.81380 2.81146 2.80270 2.95936 2.82444 2.08815 2.85694 2.08478 2.88423 2.11498 2.09334 2.68213 2.68166 2.83051 2.67971 2.67802 2.66697 2.06846 2.66791 2.07472 2.68478 2.68552 2.67426 2.07067 2.67267 2.07099 2.66887 2.07530 2.67236 2.07011 2.66378 2.06995 2.65676 2.06963 2.07100 2.67381 2.07137 2.67135 2.07118 2.68245 2.07241 2.68749 2.07247 2.86700 2.07111 2.08651 2.08600 2.09315 2.05677 2.04429 2.09109 2.03774 2.17002 1.95693 1.99610 2.06746 2.04730 2.15239 1.97990 2.00124 1.95093 1.95635 1.86084 1.90736 1.92110 1.86478 2.12083 2.07969 2.08266 2.11962 2.11640 2.04716 2.08339 2.11927 2.08038 2.09447 2.07041 2.11827 2.10390 2.08852 2.09076 2.14053 2.07117 2.07135 2.10277 2.08761 2.09280 2.09337 2.09367 2.09613 2.10578 2.08997 2.08743 2.09579 2.08025 2.10714 2.10209 2.09656 2.08432 2.10509 2.06054 2.11756 2.08919 2.09791 2.09607 2.09449 2.09244 2.09625 2.10389 2.08484 2.09446 2.11324 2.08877 2.08118 2.11198 2.08952 2.08169 2.06259 2.11120 2.10918 2.08601 2.09737 2.09980 1.94641 1.94857 1.93344 1.88889 1.87027 1.87281 2.40136 -0.13325 -2.39321 0.12836 2.73432 0.58597 -1.44877 1.46476 -0.68359 -2.71833 0.02172 -2.52701 2.54877 0.00003 0.22806 -2.91133 -0.99187 2.15192 2.77630 -0.36309 0.16693 -2.97671 1.37051 -1.77314 -2.37041 0.76913 -2.90607 0.25439 -0.73016 2.43029 1.31263 -1.81010 -3.14021 -0.00833 -0.00083 3.13106 -3.13992 0.00517 0.00383 -3.13427 -2.93223 0.19159 0.21141 -2.94795 -3.11431 0.02651 0.00884 -3.13352 3.11820 -0.02613 -0.00456 3.13429 -0.00320 3.13863 -3.13481 0.00702 -0.00281 -3.13888 3.13529 -0.00078 3.12431 0.00525 0.00049 -3.11857 -3.13117 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0.00033 0.00005 -0.00004 0.00019 0.00010 -0.00013 -0.00008 -0.00008 -0.00003 -0.00007 0.00010 -0.00010 0.00008 0.00003 -0.00008 0.00006 -0.00006 0.00004 -0.00001 0.00013 0.00007 0.00000 0.00006 -0.00006 0.00000 -0.00002 -0.00010 0.00003 -0.00005 0.00004 0.00002 -0.00030 -0.00032 0.00010 0.00010 -0.00007 -0.00008 -0.00002 -0.00003 0.00010 0.00009 0.00005 0.00000 0.00013 0.00008 -0.00006 -0.00001 -0.00004 0.00001 -0.00007 -0.00011 -0.00006 -0.00010 0.00002 0.00007 0.00004 0.00008 0.00191 0.00192 0.00198 0.00186 0.00188 0.00194 -0.00020 0.00006 0.00009 0.00010 -0.00042 -0.00003 0.00004 0.00038 0.00000 -0.00009 -0.00003 -0.00004 -0.00006 0.00003 -0.00003 -0.00005 0.00005 0.00003 0.00002 -0.00004 0.00002 -0.00003 -0.00004 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00006 0.00061 -0.00002 -0.00020 0.00014 -0.00012 0.00008 -0.00021 0.00033 0.00031 0.00016 -0.00038 0.00007 -0.00001 -0.00006 0.00003 -0.00014 0.00009 -0.00004 0.00005 -0.00001 0.00005 0.00012 -0.00017 0.00011 -0.00015 0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00003 -0.00022 0.00010 0.00013 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00016 0.00017 -0.00008 -0.00007 0.00014 -0.00008 0.00012 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00005 -0.00003 -0.00005 0.00006 -0.00002 0.00010 -0.00088 -0.00066 0.00014 -0.00043 0.00048 0.00039 0.00031 0.00051 0.00042 0.00034 0.00033 0.00030 0.00051 0.00048 0.00023 0.00016 0.00005 -0.00002 -0.00007 -0.00014 -0.00033 -0.00061 -0.00022 -0.00050 -0.00002 -0.00030 -0.00061 -0.00053 -0.00055 -0.00047 -0.00050 -0.00041 -0.00022 -0.00026 -0.00015 -0.00019 0.00026 0.00022 0.00019 0.00015 0.00149 0.00161 0.00177 0.00190 0.00007 0.00016 -0.00002 0.00008 -0.00004 -0.00001 0.00004 0.00007 0.00004 -0.00001 0.00008 0.00003 -0.00012 -0.00007 -0.00008 -0.00004 0.00001 0.00019 -0.00011 0.00007 -0.00013 -0.00020 -0.00001 -0.00008 0.00003 -0.00001 0.00008 0.00005 0.00001 0.00005 -0.00004 0.00000 -0.00001 -0.00002 -0.00011 -0.00011 -0.00004 -0.00006 -0.00007 -0.00009 0.00018 0.00016 0.00000 -0.00002 0.00007 0.00010 0.00015 0.00017 0.00002 -0.00008 0.00002 -0.00007 0.00001 0.00010 0.00003 0.00012 -0.00012 -0.00016 -0.00009 -0.00014 -0.00001 0.00003 -0.00004 0.00001 0.00227 0.00229 0.00236 0.00222 0.00225 0.00232 2.39502 2.81386 2.81155 2.80280 2.95894 2.82441 2.08819 2.85731 2.08477 2.88414 2.11496 2.09330 2.68207 2.68169 2.83047 2.67966 2.67807 2.66699 2.06848 2.66788 2.07474 2.68475 2.68548 2.67423 2.07067 2.67271 2.07099 2.66888 2.07532 2.67232 2.07014 2.66379 2.06994 2.65678 2.06961 2.07100 2.67378 2.07138 2.67138 2.07118 2.68244 2.07242 2.68749 2.07249 2.86704 2.07111 2.08653 2.08597 2.09313 2.05671 2.04490 2.09106 2.03755 2.17016 1.95681 1.99618 2.06724 2.04763 2.15270 1.98006 2.00086 1.95100 1.95634 1.86078 1.90740 1.92096 1.86487 2.12079 2.07974 2.08265 2.11967 2.11652 2.04700 2.08350 2.11911 2.08042 2.09449 2.07041 2.11824 2.10390 2.08849 2.09079 2.14031 2.07127 2.07148 2.10276 2.08759 2.09283 2.09337 2.09366 2.09614 2.10574 2.09000 2.08745 2.09578 2.08008 2.10731 2.10202 2.09649 2.08446 2.10500 2.06066 2.11752 2.08919 2.09791 2.09607 2.09451 2.09240 2.09627 2.10386 2.08488 2.09444 2.11324 2.08879 2.08115 2.11199 2.08952 2.08167 2.06261 2.11122 2.10914 2.08602 2.09737 2.09978 1.94636 1.94854 1.93339 1.88895 1.87025 1.87291 2.40048 -0.13391 -2.39308 0.12793 2.73480 0.58636 -1.44846 1.46527 -0.68317 -2.71799 0.02206 -2.52671 2.54928 0.00051 0.22829 -2.91118 -0.99182 2.15190 2.77623 -0.36324 0.16660 -2.97733 1.37029 -1.77364 -2.37043 0.76883 -2.90668 0.25386 -0.73072 2.42982 1.31214 -1.81051 -3.14044 -0.00859 -0.00097 3.13087 -3.13965 0.00539 0.00402 -3.13413 -2.93074 0.19321 0.21319 -2.94605 -3.11424 0.02667 0.00883 -3.13344 3.11816 -0.02614 -0.00452 3.13436 -0.00316 3.13862 -3.13473 0.00705 -0.00293 -3.13895 3.13521 -0.00081 3.12432 0.00544 0.00038 -3.11850 -3.13130 0.01010 -0.00665 3.13475 0.00426 3.14117 -3.13752 -0.00061 -0.00121 -3.13813 3.13480 -0.00212 -0.00674 3.13937 3.13553 -0.00154 -0.00186 3.13889 -3.14069 0.00005 0.00335 -3.13553 3.12239 -0.01649 0.00932 -3.13297 -3.13207 0.00883 0.00028 -3.13825 3.13735 -0.00119 0.00400 -3.14066 -3.13674 0.00179 -0.00084 -3.12069 3.13805 0.01820 -0.00547 3.11440 3.13681 -0.02650 -2.58662 -0.47107 1.61515 0.57730 2.69285 -1.50412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.008847 0.001682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.633077e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 25 25 7 3 4 5 4 6 26 7 27 8 28 29 9 10 11 14 15 12 30 13 31 16 17 18 32 18 33 19 34 20 35 21 36 22 37 38 24 39 24 40 23 41 23 42 25 43 44 45 46 1.2675 1.489 1.4878 1.4831 1.566 1.4946 1.105 1.5118 1.1032 1.5263 1.1192 1.1077 1.4193 1.4191 1.4978 1.418 1.4171 1.4113 1.0946 1.4118 1.0979 1.4207 1.4211 1.4152 1.0958 1.4143 1.0959 1.4123 1.0982 1.4142 1.0955 1.4096 1.0954 1.4059 1.0952 1.0959 1.4149 1.0961 1.4136 1.096 1.4195 1.0967 1.4222 1.0967 1.5172 1.096 1.1041 1.1039 1.1076 -DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 4 2 2 4 4 6 2 2 3 3 7 2 2 2 8 8 28 3 3 9 1 1 4 5 5 14 6 6 12 6 6 13 7 7 16 9 9 18 10 10 18 8 8 19 8 8 20 11 11 21 11 11 22 12 12 13 14 14 24 15 15 24 16 16 23 17 17 23 21 21 22 19 19 20 23 23 23 44 44 45 2 2 3 3 3 3 3 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 25 25 25 25 25 25 5 5 6 26 6 26 26 7 27 7 27 27 8 28 29 28 29 29 9 10 10 4 11 11 14 15 15 12 30 30 13 31 31 16 17 17 18 32 32 18 33 33 19 34 34 20 35 35 21 36 36 22 37 37 13 38 38 24 39 39 24 40 40 23 41 41 23 42 42 22 25 25 20 43 43 44 45 46 45 46 46 117.8443 117.1293 119.8106 116.754 124.3332 112.1239 114.368 118.4565 117.3016 123.323 113.4399 114.6627 111.7799 112.0904 106.6182 109.2837 110.0708 106.8439 121.5148 119.1576 119.3275 121.4453 121.2609 117.2937 119.3694 121.4251 119.1969 120.004 118.6255 121.368 120.5447 119.6633 119.7917 122.6435 118.6693 118.6796 120.4801 119.6112 119.9087 119.941 119.9586 120.0996 120.6525 119.7462 119.6012 120.08 119.1895 120.7304 120.4411 120.1239 119.4225 120.6125 118.0602 121.3273 119.702 120.2013 120.0961 120.0053 119.8879 120.1063 120.544 119.4524 120.0037 121.0796 119.6775 119.2427 121.0076 119.7206 119.2719 118.1778 120.9631 120.8472 119.5195 120.1705 120.3098 111.521 111.6446 110.7781 108.2256 107.1586 107.3042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 5 5 5 5 3 3 3 4 4 4 6 6 26 26 2 2 4 4 26 26 2 2 3 3 27 27 2 2 28 28 29 29 3 3 10 10 3 3 9 9 1 1 4 4 5 5 15 15 5 5 14 14 6 6 30 30 6 6 31 31 7 7 17 17 7 7 16 16 9 9 32 32 10 10 33 33 8 8 34 34 8 8 35 35 11 11 36 36 11 11 37 37 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 42 21 21 21 22 22 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 25 6 26 7 27 8 28 29 8 28 29 7 27 7 27 9 10 9 10 9 10 1 11 1 11 1 11 14 15 14 15 14 15 12 30 12 30 13 31 13 31 16 17 16 17 19 34 19 34 20 35 20 35 18 32 18 32 18 33 18 33 21 36 21 36 22 37 22 37 13 38 13 38 12 38 12 38 24 39 24 39 24 40 24 40 23 41 23 41 23 42 23 42 20 43 20 43 19 43 19 43 22 25 22 25 21 25 21 25 44 45 46 44 45 137.5878 -7.6344 -137.121 7.3547 156.6652 33.5738 -83.0086 83.9247 -39.1666 -155.7491 1.2446 -144.787 146.0336 0.002 13.0668 -166.8071 -56.83 123.2962 159.0701 -20.8038 9.5645 -170.5532 78.5243 -101.5933 -135.8144 44.068 -166.5053 14.5754 -41.8354 139.2454 75.2084 -103.7109 -179.9209 -0.4771 -0.0473 179.3966 -179.9039 0.296 0.2195 -179.5807 -168.0043 10.9774 12.1131 -168.9052 -178.4368 1.5189 0.5068 -179.5375 178.6597 -1.4974 -0.2614 179.5815 -0.1832 179.8304 -179.6115 0.4021 -0.1611 -179.8443 179.6388 -0.0444 179.0095 0.3008 0.0279 -178.6808 -179.4028 0.59 -0.3802 179.6126 0.2423 179.976 -179.7713 -0.0376 -0.0699 -179.8039 179.6128 -0.1212 -0.3854 179.8736 179.6588 -0.0823 -0.104 179.8485 -179.9445 0.008 0.1818 -179.6613 178.8996 -0.9436 0.5298 -179.5117 -179.4627 0.4958 0.0152 -179.8044 179.7557 -0.0639 0.2284 -179.9523 -179.7238 0.0956 -0.0414 -178.7933 179.8024 1.0506 -0.3131 178.4402 179.7281 -1.5186 -148.3322 -27.1216 92.4056 32.9494 154.16 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:25,24,18,19,20,12,13,14,15,9,10,21,22,16,17,5,23,8,6,11,3,4,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:46O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s1s4;s5;s6;s6;s7;s9;s10;s8;s8;s11;s11;s12s13;s14;s15;s16;s17;s21s22;s19s20;s23;s3;s4;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.978062 0.000000 3.622869 1.498966 0.000000 2.368943 1.492062 1.525616 0.000000 4.001271 1.485738 2.575509 2.573304 0.000000 4.145797 2.553800 1.491424 2.647762 3.794832 0.000000 1.212670 2.534118 2.697780 1.515387 3.766057 3.202517 0.000000 4.049765 2.523563 3.545706 2.950300 1.508697 4.932638 4.005133 0.000000 4.033280 2.925417 2.528201 3.302449 4.238444 1.402640 3.391819 5.448379 0.000000 5.311393 3.830702 2.490180 3.693284 4.932170 1.404969 4.241668 6.020598 2.428117 0.000000 2.365217 3.718739 3.337755 2.571110 5.054824 3.361782 1.487510 5.367460 3.588884 3.998978 0.000000 5.128001 4.320520 3.803922 4.620289 5.598660 2.424720 4.518899 6.842106 1.397350 2.797774 4.370655 0.000000 6.179379 4.976295 3.778716 4.905493 6.139323 2.426140 5.183774 7.304477 2.798349 1.396909 4.709980 2.420471 0.000000 5.319929 3.701858 4.423319 3.992222 2.519764 5.876946 5.175075 1.402002 6.580008 6.783938 6.429389 7.960418 8.129327 0.000000 3.326386 3.007055 4.162479 3.102901 2.526898 5.442921 3.644345 1.403677 5.762696 6.625719 5.065618 7.136092 7.846869 2.427025 0.000000 3.621498 4.220088 3.351697 2.969924 5.485021 3.299014 2.536616 5.837618 3.940669 3.450967 1.402491 4.599393 4.186396 6.694511 5.784804 0.000000 2.814866 4.812068 4.592795 3.838777 6.177991 4.366780 2.480366 6.479081 4.214797 4.964326 1.406354 4.691487 5.370516 7.623740 5.979458 2.424213 0.000000 6.104476 5.175992 4.293840 5.286602 6.421576 2.802794 5.302602 7.660426 2.424075 2.423835 4.874959 1.398237 1.398836 8.648980 8.070508 4.708431 5.248892 0.000000 5.901206 4.863462 5.590262 4.904382 3.805542 7.067760 5.892111 2.424942 7.766998 7.959683 7.118049 9.159850 9.323066 1.398407 2.797774 7.409230 8.245205 9.861301 0.000000 4.196609 4.356870 5.383689 4.210952 3.808545 6.709062 4.606876 2.424539 7.087025 7.822305 5.915339 8.452465 9.075179 2.797604 1.396205 6.597382 6.755213 9.356363 2.420497 0.000000 4.779770 5.561897 4.598866 4.360939 6.854527 4.260985 3.807957 7.227273 4.795184 4.055365 2.426462 5.108480 4.420906 8.047235 7.147816 1.394725 2.795630 4.938140 8.723082 7.899534 0.000000 4.201841 6.022729 5.568484 4.994342 7.420409 5.130743 3.771538 7.755540 5.019351 5.400861 2.430808 5.186782 5.552918 8.836947 7.307385 2.800592 1.393436 5.451787 9.445864 8.033898 2.428001 0.000000 5.020702 6.346239 5.578426 5.212511 7.720793 5.092484 4.297938 8.088449 5.280316 5.010997 2.811373 5.385358 5.119464 9.031373 7.823854 2.428310 2.424576 5.307558 9.666548 8.548809 1.405443 1.405225 0.000000 5.432558 5.130238 5.998902 4.997579 4.310507 7.431248 5.654182 2.802102 7.989463 8.424569 6.894132 9.380186 9.751721 2.424066 2.423798 7.367728 7.860097 10.181378 1.397819 1.399388 8.657377 9.082717 9.446836 0.000000 6.485565 7.790598 6.934834 6.670803 9.169437 6.326986 5.790747 9.554952 6.492800 6.021957 4.304253 6.366555 5.884203 10.458245 9.303452 3.795374 3.792106 6.063656 11.074734 9.990878 2.513835 2.513106 1.492946 10.858970 0.000000 4.557903 2.252629 1.104837 2.245882 2.782885 2.170992 3.601883 3.653309 3.414198 2.652331 4.146514 4.565411 4.029566 4.195142 4.531747 3.858047 5.479292 4.812921 5.383919 5.646366 5.025794 6.356443 6.172866 6.012425 7.454652 0.000000 2.878260 2.264781 2.266836 1.105701 2.809661 3.557643 2.163308 2.667966 4.372977 4.399531 3.094909 5.672680 5.692110 3.438980 2.813298 3.282739 4.394430 6.232664 4.160575 3.658292 4.642188 5.487350 5.596162 4.255438 7.021615 2.536588 0.000000 4.955786 2.159911 2.689154 3.156625 1.111892 3.867438 4.531730 2.175205 4.519906 4.781519 5.663393 5.804936 6.011015 2.622765 3.450248 5.855426 6.878575 6.448423 4.018325 4.598154 7.174851 8.031475 8.168543 4.826632 9.564970 2.483580 3.301695 0.000000 4.341390 2.066932 3.348005 3.397790 1.123061 4.299423 4.336825 2.148043 4.418533 5.526889 5.679496 5.702710 6.596773 3.155847 2.896808 6.272631 6.651441 6.673992 4.361205 4.177181 7.625198 7.938521 8.374364 4.773685 9.828756 3.693576 3.792847 1.782536 0.000000 3.458310 2.542585 2.747526 3.163380 3.805882 2.164014 3.123035 4.965956 1.093177 3.418048 3.674920 2.165278 3.891521 6.213371 5.133974 4.359446 4.208004 3.415994 7.358404 6.472958 5.348328 5.221869 5.727952 7.472177 7.027169 3.754733 4.262821 4.303004 3.791817 0.000000 5.767177 4.172634 2.693388 3.864266 5.089391 2.168375 4.619207 6.038697 3.416766 1.087530 4.365130 3.885280 2.153463 6.603967 6.746015 3.545749 5.471638 3.406380 7.728123 7.846091 4.115282 5.857005 5.276037 8.290144 6.231088 2.435566 4.320803 4.790199 5.838443 4.320154 0.000000 5.456790 4.944140 4.681342 5.345306 6.188463 3.410124 5.058939 7.426005 2.155806 3.886720 4.954210 1.088946 3.408030 8.621859 7.607608 5.383825 5.021652 2.159758 9.803806 8.924806 5.838571 5.500569 5.895304 9.941068 6.814396 5.517593 6.433901 6.491120 6.124395 2.488673 4.974225 0.000000 7.136929 5.941341 4.645331 5.780342 7.042724 3.411992 6.088988 8.172990 3.886679 2.156099 5.479744 3.406810 1.088330 8.898777 8.765772 4.746426 6.113341 2.158920 10.074781 9.954388 4.735655 6.103152 5.456987 10.558970 5.992670 4.717406 6.464967 6.817474 7.555534 4.979851 2.476534 4.307170 0.000000 6.063008 3.993217 4.495552 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-2987.8510 -1328.1567 446.0320 176.7856 421.0923 411.9796 280.9388 336.0579 -1747.5877 -1572.2153 -714.6791 78.7705 117.2838 184.7186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:25,24,18,19,20,12,13,14,15,9,10,21,22,16,17,5,23,8,6,11,3,4,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:46O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s1s4;s5;s6;s6;s7;s9;s10;s8;s8;s11;s11;s12s13;s14;s15;s16;s17;s21s22;s19s20;s23;s3;s4;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.897656 0.000000 3.394101 1.488998 0.000000 2.427242 1.487761 1.566028 0.000000 4.134847 1.483125 2.545526 2.534848 0.000000 3.658928 2.581430 1.494631 2.706774 3.803564 0.000000 1.267496 2.577310 2.709122 1.511826 3.794760 3.239786 0.000000 4.287294 2.491779 3.834517 3.287235 1.526266 5.056780 4.186418 0.000000 3.310517 2.991459 2.542862 3.340244 4.325669 1.419321 3.401121 5.332457 0.000000 4.893440 3.858174 2.512854 3.793152 4.910730 1.419073 4.326937 6.279377 2.449750 0.000000 2.412567 3.920654 3.679876 2.570195 5.048129 4.072808 1.497841 5.442803 4.385123 4.806842 0.000000 4.362635 4.398012 3.831255 4.681675 5.695441 2.451442 4.557412 6.705781 1.411298 2.820160 5.318067 0.000000 5.658924 5.030975 3.816144 5.017354 6.154818 2.458310 5.285441 7.482998 2.831835 1.411799 5.671299 2.446711 0.000000 5.622130 3.797124 5.000641 4.479273 2.542291 6.307522 5.444534 1.418040 6.689138 7.435890 6.573134 8.059899 8.691835 0.000000 3.583235 2.839390 4.295654 3.470416 2.567729 5.305636 3.849695 1.417145 5.257833 6.657885 5.147058 6.569678 7.737109 2.445347 0.000000 3.698452 4.434362 3.819442 2.973166 5.410718 4.283203 2.560806 6.009221 4.970512 4.663357 1.420723 5.858934 5.601863 7.005242 6.010651 0.000000 2.850762 5.086275 4.988403 3.860181 6.235066 5.197602 2.511079 6.423685 5.225978 5.920557 1.421118 5.963336 6.579927 7.549335 5.867301 2.444570 0.000000 5.439064 5.251045 4.333260 5.382817 6.487701 2.838888 5.383779 7.669070 2.453684 2.446761 5.897246 1.415159 1.414317 8.969229 7.701997 6.140409 6.600572 0.000000 6.271120 4.942047 6.241072 5.525479 3.848213 7.511835 6.250361 2.459171 7.754353 8.708844 7.327165 9.109048 9.935803 1.412305 2.829484 7.877413 8.121759 10.116996 0.000000 4.531388 4.248424 5.690198 4.741199 3.862208 6.692234 4.920471 2.452964 6.559999 8.054442 6.076883 7.822292 9.112714 2.817709 1.414153 7.003966 6.583865 9.013529 2.443633 0.000000 4.862379 5.843945 5.172042 4.379713 6.789582 5.505242 3.846195 7.337473 6.163704 5.671517 2.456578 6.883613 6.447168 8.263850 7.300637 1.409612 2.817092 7.014880 9.067693 8.195590 0.000000 4.253100 6.348930 6.083207 5.020136 7.457802 6.242020 3.811286 7.674870 6.371983 6.742639 2.455798 6.974902 7.314122 8.723152 7.178411 2.819109 1.405896 7.423433 9.274016 7.834810 2.438037 0.000000 5.110063 6.693554 6.184001 5.255324 7.722389 6.395257 4.359365 8.100704 6.801076 6.653906 2.862223 7.406720 7.271374 9.066940 7.834920 2.463297 2.461518 7.628311 9.727768 8.587144 1.419491 1.422158 0.000000 5.814590 5.127106 6.534637 5.637864 4.368697 7.680977 6.031895 2.842853 7.702641 8.984526 7.112150 9.008269 10.127127 2.448511 2.455607 7.880020 7.691517 10.140547 1.414917 1.413620 9.039473 8.869760 9.509472 0.000000 6.594792 8.188473 7.611257 6.739195 9.189488 7.765020 5.876093 9.564355 8.188686 7.871204 4.379188 8.679847 8.380233 10.475223 9.308421 3.855132 3.852039 8.771867 11.101320 10.003863 2.555911 2.556743 1.517152 10.883453 0.000000 4.402756 2.217989 1.104999 2.230894 2.703001 2.194950 3.563705 4.123137 3.464338 2.682657 4.316909 4.629174 4.082800 5.059605 4.878020 4.119479 5.705421 4.881239 6.392174 6.247592 5.385875 6.673203 6.562172 6.903129 7.913518 0.000000 3.265601 2.221754 2.245891 1.103218 2.695550 3.563622 2.212381 3.318640 4.385260 4.438094 2.815943 5.707605 5.750704 4.244945 3.728168 2.850620 4.136957 6.289449 5.281983 4.871968 4.166184 5.127059 5.164155 5.550442 6.581309 2.421057 0.000000 4.765692 2.168122 2.700195 2.714487 1.119201 4.113877 4.149389 2.170334 4.932010 4.993775 5.168817 6.287533 6.339686 2.722654 3.384630 5.245685 6.455836 6.895317 4.098582 4.561869 6.554739 7.551905 7.619454 4.853574 9.022357 2.425995 2.464408 0.000000 4.845359 2.089614 2.957528 3.403681 1.107746 3.948848 4.635415 2.171873 4.383541 4.976481 5.946103 5.644758 6.120467 2.953475 3.184181 6.304006 7.131834 6.407345 4.249487 4.411684 7.694116 8.380855 8.652125 4.846096 10.123148 3.036003 3.693772 1.788353 0.000000 2.664829 2.608795 2.742967 3.150615 3.927018 2.168215 3.079851 4.679140 1.094583 3.434266 4.299277 2.190456 3.926240 6.073740 4.399441 5.132646 5.043172 3.453186 7.018364 5.632423 6.390528 6.319032 6.926242 6.834978 8.373591 3.787028 4.245573 4.719351 4.034971 0.000000 5.494715 4.177628 2.713459 3.971986 5.016655 2.182029 4.718100 6.447585 3.444587 1.097896 5.044117 3.918041 2.176876 7.471180 7.006269 4.604725 6.262809 3.440602 8.795574 8.403503 5.532834 6.971867 6.673794 9.211914 7.819779 2.440416 4.359619 4.852739 5.126371 4.338404 0.000000 4.627651 5.034927 4.712827 5.397172 6.319737 3.442212 5.085168 7.168180 2.172707 3.915907 5.881852 1.095751 3.439896 8.542589 6.853839 6.597049 6.330010 2.179386 9.486771 8.001287 7.590284 7.362519 7.955789 9.250523 9.212627 5.589244 6.470441 7.033641 6.235607 2.522563 5.013782 0.000000 6.670182 5.994139 4.688950 5.907212 7.040852 3.449611 6.211486 8.422249 3.927744 2.177039 6.441394 3.441474 1.095919 9.577608 8.753057 6.187314 7.336050 2.180819 10.858918 10.139491 6.875918 7.926699 7.731546 11.115799 8.706898 4.770473 6.536013 7.113413 6.984733 5.022114 2.504564 4.347659 0.000000 6.344449 4.163805 5.145282 4.841901 2.737655 6.495791 6.006664 2.182251 7.055573 7.478360 7.068406 8.415482 8.775709 1.098203 3.441440 7.306500 8.161833 9.194138 2.175527 3.915894 8.545418 9.280168 9.476336 3.441095 10.852324 4.970059 4.483197 2.551247 2.979324 6.577776 7.376335 8.992294 9.581468 0.000000 2.620938 2.446157 3.840453 3.022423 2.769031 4.629456 3.113974 2.173143 4.395313 6.027605 4.496385 5.656342 7.001604 3.435215 1.095454 5.506368 5.146346 6.847228 3.924911 2.187022 6.806037 6.514779 7.263056 3.451136 8.758234 4.626433 3.566467 3.691317 3.365422 3.470897 6.506265 5.880657 8.050561 4.342569 0.000000 4.042485 4.004362 3.194734 2.617086 4.845831 3.822534 2.796081 5.635607 4.776493 4.092614 2.186398 5.744363 5.191875 6.567338 5.887284 1.095372 3.442309 5.926156 7.573729 6.988677 2.168839 3.914306 3.448580 7.763966 4.723642 3.253094 2.334674 4.525649 5.686062 5.039489 3.842723 6.603915 5.732915 6.723998 5.485260 0.000000 2.501351 5.166311 5.310480 4.164289 6.330085 5.456203 2.677596 6.356147 5.215202 6.340241 2.164095 5.915873 6.927058 7.523610 5.581631 3.428027 1.095201 6.737615 7.979115 6.178491 3.912089 2.185659 3.460431 7.379545 4.740563 6.160388 4.597489 6.721717 7.181310 4.846940 6.825665 6.106113 7.769621 8.252093 4.780803 4.336623 0.000000 6.336174 6.320806 5.429167 6.453372 7.553676 3.934813 6.359131 8.714886 3.446053 3.440438 6.791382 2.182675 2.180788 10.022164 8.697942 7.036088 7.367676 1.095927 11.152555 9.980742 7.800033 8.103815 8.318879 11.137669 9.365785 5.956403 7.364941 7.979618 7.428521 4.360971 4.346143 2.512818 2.513481 10.255544 7.811009 6.882111 7.466494 0.000000 7.340258 5.919001 7.151752 6.477592 4.718394 8.463828 7.262020 3.449671 8.774013 9.606804 8.275977 10.132386 10.863183 2.176902 3.925594 8.737784 9.080765 11.102902 1.096124 3.439121 9.882970 10.180225 10.571825 2.181600 11.902245 7.191279 6.130542 4.809183 5.039535 8.069876 9.619845 10.533002 11.753215 2.500981 5.021005 8.390411 8.975203 12.145124 0.000000 4.521766 4.868264 6.281997 5.257313 4.739358 7.136961 5.129332 3.442202 6.824798 8.531620 6.219221 7.994862 9.493761 3.913708 2.173776 7.295755 6.498070 9.259248 3.438538 1.096020 8.419701 7.734944 8.637026 2.179245 10.022772 6.962311 5.493738 5.502113 5.282474 5.825637 8.975495 8.046031 10.548953 5.011891 2.512874 7.432862 5.932923 10.171700 4.347697 0.000000 5.827541 6.453203 5.633414 5.012518 7.292820 5.986019 4.730471 7.938741 6.810804 5.939250 3.447326 7.497293 6.716392 8.774398 8.058527 2.172666 3.913749 7.457674 9.636737 8.985949 1.096671 3.433129 2.176829 9.736966 2.757403 5.646876 4.662463 6.909774 8.167581 7.147178 5.612164 8.286190 6.995834 8.934037 7.637383 2.490741 5.008709 8.221555 10.388312 9.293000 0.000000 4.907166 7.253440 7.072038 5.986997 8.374166 7.161312 4.680326 8.486144 7.147458 7.681454 3.446615 7.650752 8.150356 9.530801 7.858937 3.915804 2.169820 8.136632 9.977100 8.390905 3.432922 1.096706 2.179571 9.451780 2.758247 7.716369 6.133870 8.530783 9.293235 7.035935 7.973943 7.916807 8.759133 10.153320 7.170054 5.011011 2.519103 8.734870 10.883914 8.162269 4.340770 0.000000 6.638220 6.192084 7.603238 6.647311 5.464642 8.729019 6.925595 3.938836 8.692013 10.047506 7.935471 9.970212 11.172285 3.442498 3.448874 8.742008 8.388384 11.140358 2.182173 2.182497 9.837044 9.518369 10.212795 1.095984 11.539226 7.986648 6.538592 5.928039 5.919262 7.784335 10.288909 10.151781 12.172099 4.346468 4.358168 8.694051 8.011379 12.120101 2.515552 2.514809 10.553340 10.015848 0.000000 6.953963 8.782059 8.352448 7.347083 9.762062 8.548525 6.365554 9.986597 8.866909 8.769696 4.898813 9.373264 9.280151 10.867730 9.611962 4.604826 4.115860 9.571871 11.370147 10.172404 3.420623 2.733309 2.179425 11.044822 1.104136 8.720559 7.188581 9.646612 10.732845 8.945873 8.778336 9.820812 9.663552 11.317240 9.074635 5.547828 4.840287 10.155031 12.158521 10.095640 3.738298 2.536198 11.613469 0.000000 7.239115 8.523096 7.881016 7.045294 9.409621 8.144325 6.382304 9.821234 8.729983 8.160461 4.900924 9.283400 8.749574 10.632301 9.700936 4.105306 4.617632 9.294311 11.285572 10.408627 2.712600 3.440886 2.180758 11.182887 1.103863 8.035913 6.734445 9.112459 10.355366 8.962572 7.960641 9.905818 9.002006 10.915658 9.243620 4.797139 5.581895 9.923402 12.020181 10.518484 2.496134 3.768187 11.848644 1.788861 0.000000 6.998495 8.634623 7.938369 7.230844 9.735057 7.890544 6.336368 10.217506 8.257437 7.857873 4.871348 8.573384 8.188411 11.206544 9.955288 4.360757 4.324814 8.540782 11.897054 10.723271 3.103482 3.060481 2.172768 11.674048 1.107646 8.262359 7.190242 9.604779 10.605706 8.541085 7.846936 9.077907 8.424413 11.576222 9.322027 5.189851 5.161465 9.023077 12.736621 10.723143 3.223833 3.151848 12.364477 1.779776 1.781223 0.000000 0.2354578 0.1460851 0.1034020 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= 281 281 281 281 281 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94983 LenC2= 15600 LenP2D= 48087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.81D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 277 277 278 278 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1017.20093374786 -1017.28870575987 -0.087772012004 -1017.47224894670 -0.183543186837 -1016.51009391837 0.962155028331 -1017.47317003637 -0.963076118000 -1017.58222870837 -0.109058671997 -1017.58375037353 -0.001521665157 -1017.58429837874 -0.000548005213 -1017.58435607191 -0.000057693165 -1017.58399556243 0.000360509477 -1017.58399553682 0.000000025606 -1017.58399676697 -0.000001230144 -1017.58399710880 -0.000000341835 -1017.58399721385 -0.000000105052 -1017.58399721609 -0.000000002236 -1017.58399721643 -0.000000000342 -1017.58399721648 -0.000000000047 -1017.58399721645 0.000000000029 -1017.58399722 18 1.013426928692e+03 -6.429537652088e+03 2.366910299963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.67156913e-01 3.34140716e-01 1.14582170e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 7 6 6 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 1 1 -0.037435347 0.001659349 -0.069071239 0.003439951 0.003328872 0.001226125 0.004048096 -0.002559620 0.001002418 -0.001053485 0.004641623 0.002719943 -0.011348853 -0.017142360 -0.006587684 -0.008247382 0.004059841 0.004854274 0.035332361 -0.000760867 0.061642449 0.004087708 -0.009590228 0.005543249 -0.005843627 -0.000066364 -0.008884076 -0.000070013 -0.000063335 0.002066030 -0.006592741 -0.001796478 -0.004058473 0.000394240 -0.004087340 -0.007938119 0.007091812 -0.000065828 0.007664905 -0.000552189 -0.001343222 0.003820821 0.006302062 -0.003742777 -0.010769890 -0.003894996 -0.001111727 0.009870673 -0.002058828 -0.000517229 -0.011370320 0.008892308 -0.005836260 -0.000943109 -0.006957766 0.003657827 0.007860284 0.000432249 0.005013988 -0.008922710 -0.000109452 0.001057754 0.002559761 -0.001590755 -0.000860913 -0.004118514 0.006627017 0.003823338 0.001948300 -0.005636265 0.008836787 -0.001213155 0.012150204 0.002837569 0.000544890 -0.003934862 0.002986203 -0.002375885 -0.002340861 -0.005108585 0.002962716 0.001653704 0.002974237 -0.000802233 0.001695473 0.005059865 0.006173723 -0.002609215 0.001021939 0.000983246 -0.001838136 0.003526477 0.005544448 0.000606014 -0.002673470 -0.003910011 0.003745433 -0.000410886 0.003901329 0.000425475 -0.003732684 0.005115732 -0.000222783 0.000292360 0.000680495 -0.002167674 0.000116419 0.001909630 -0.001813007 -0.000209065 0.000252231 0.004547688 -0.003244291 -0.000459112 -0.003142289 0.001980476 0.003848544 0.000357723 0.002155141 -0.003694502 0.003081810 0.001529134 0.004538998 0.003765507 0.000710730 -0.004075332 -0.002955310 0.004648542 -0.000407499 0.000490136 0.000900605 -0.003960623 -0.000050409 0.001349754 0.004015314 0.003299275 -0.003245300 0.000311958 0.069071239 0.010092904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1017.60482109168 -1017.60487697986 -0.000055888179 -1017.60487668611 0.000000293741 -1017.60487715977 -0.000000473655 -1017.60487721730 -0.000000057526 -1017.60487723344 -0.000000016146 -1017.60487723400 -0.000000000560 -1017.60487723408 -0.000000000075 -1017.60487723401 0.000000000063 -1017.60487723 9 1.012300874786e+03 -6.284819386755e+03 2.295178718287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749999 -14.013976 -9.986907 -9.953187 -9.944862 -9.934715 -9.930382 -9.919851 -9.919475 -9.914177 -9.913965 -9.912326 -9.911932 -9.909231 -9.904809 -9.903781 -9.902273 -9.901504 -9.900049 -9.899827 -9.899065 -9.897374 -9.895747 -9.894453 -9.888734 -0.945614 -0.900961 -0.789425 -0.774072 -0.768681 -0.719824 -0.710964 -0.684645 -0.682380 -0.669278 -0.664571 -0.655366 -0.636218 -0.601988 -0.576932 -0.556601 -0.544551 -0.542814 -0.536757 -0.521632 -0.510856 -0.493058 -0.475198 -0.457859 -0.450582 -0.438966 -0.426734 -0.416417 -0.405535 -0.400578 -0.398402 -0.393434 -0.385196 -0.384619 -0.381673 -0.380992 -0.371942 -0.367981 -0.362621 -0.361640 -0.361322 -0.353132 -0.342605 -0.330595 -0.321767 -0.313945 -0.311804 -0.306494 -0.304688 -0.302725 -0.296130 -0.290597 -0.285066 -0.282156 -0.236146 -0.227049 -0.221566 -0.217236 -0.216073 -0.212808 -0.203749 -0.194269 -0.095045 -0.046696 -0.039916 -0.032898 -0.031043 -0.027073 -0.009628 0.062722 0.071316 0.074364 0.090042 0.092864 0.095769 0.101675 0.102307 0.107874 0.109779 0.114319 0.125127 0.132845 0.136612 0.139685 0.145102 0.145689 0.148024 0.152150 0.154598 0.161908 0.162728 0.163543 0.172096 0.174337 0.178843 0.183699 0.193182 0.194620 0.196089 0.209988 0.214847 0.218618 0.222705 0.225483 0.237947 0.239085 0.241456 0.241985 0.249044 0.252434 0.267096 0.267981 0.271749 0.277747 0.285427 0.288654 0.291909 0.297916 0.303917 0.306159 0.310769 0.319887 0.323063 0.329580 0.338625 0.340878 0.343234 0.348014 0.351869 0.354870 0.356831 0.365392 0.367770 0.372382 0.374695 0.375287 0.378502 0.382606 0.383543 0.389846 0.394690 0.395897 0.400440 0.404975 0.408892 0.411290 0.413997 0.414481 0.420726 0.420928 0.427707 0.436245 0.439474 0.440103 0.442988 0.446775 0.451830 0.465492 0.467569 0.479404 0.485123 0.498185 0.501528 0.515630 0.518088 0.525271 0.530409 0.558853 0.565951 0.577001 0.592802 0.598417 0.610294 0.614329 0.623826 0.627225 0.629067 0.637249 0.644701 0.653057 0.659920 0.669679 0.680253 0.684995 0.697528 0.711753 0.721938 0.728574 0.733491 0.754448 0.773129 0.798456 0.803626 0.818622 0.852614 0.872142 0.882235 0.890341 0.901838 0.912683 0.918929 0.926061 0.934748 0.939387 0.954479 0.957971 0.979584 0.985134 0.991685 1.001249 1.007813 1.011564 1.028394 1.041139 1.050372 1.058392 1.063692 1.077380 1.087903 1.113655 1.126185 1.132836 1.146577 1.176879 1.185664 1.191450 1.203987 1.223940 1.257521 1.270591 1.292878 1.296895 1.326542 1.350523 1.381382 1.423336 1.476237 1.497848 1.505241 1.528247 1.577991 1.755371 22.284318 22.324719 22.377742 22.503787 22.532466 22.543075 22.560148 22.565641 22.566607 22.573794 22.589763 22.628923 22.638895 22.644913 22.667221 22.687123 22.691345 22.692640 22.700408 22.712605 22.779931 22.782959 22.790498 31.546575 41.579695 29.116707 22.046841 15.955110 15.956074 15.954444 15.957061 15.956567 15.952731 15.954513 15.954545 15.954567 15.954038 15.954726 15.955567 15.954680 15.955922 15.956187 15.955941 15.955672 15.955983 15.955158 15.956218 15.955856 15.954135 15.954306 2.544634 1.817139 1.501719 1.488570 1.494261 1.574551 1.539560 1.601195 1.612299 1.609957 1.604282 1.597052 1.590385 1.596434 1.531315 1.487795 1.472617 1.453108 1.466316 1.499698 1.437781 1.360126 1.072086 1.190945 1.094386 1.249086 1.355391 1.337321 1.336437 1.387522 1.276451 1.349463 1.215577 1.275057 1.075206 1.206801 1.444798 1.203247 1.337871 1.233058 1.412714 1.379700 1.502275 1.089326 1.472394 1.295039 1.205850 1.301379 1.307409 1.400508 1.404910 1.393341 1.448108 1.557446 1.137609 1.353273 1.171190 1.163949 1.319825 1.256289 2.064158 1.858702 1.789725 1.365578 1.472937 1.375354 1.373786 1.394648 1.678162 1.695458 1.496928 1.410046 1.333527 1.267002 1.284712 1.403690 1.599707 1.300151 1.330097 1.463293 1.444853 1.111677 1.130773 1.145807 1.243816 1.248272 1.226996 1.237496 1.298730 1.306113 1.239704 1.156573 1.289634 1.318868 1.198518 1.341890 1.238196 1.396188 1.193212 1.427719 1.459884 1.487601 1.227543 1.351386 1.263832 1.212547 1.542664 1.450302 1.438193 1.353894 1.365736 1.221844 1.427406 1.397450 1.308320 1.471059 1.550501 1.485543 1.317320 1.399639 1.526135 1.432474 1.412280 1.820496 2.080043 1.453082 1.478565 1.631083 1.708117 1.996111 1.689954 1.815035 1.859038 1.849568 1.839623 1.766369 1.904223 2.022635 1.812956 1.778248 1.618662 1.965135 1.728166 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0.50997 0.26289 0.50554 0.25328 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O N C C 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 H H -0.223829 -0.165876 -0.262966 -0.269389 -0.512765 0.459689 0.095273 0.416914 -0.368592 -0.421202 0.318980 -0.243798 -0.237253 -0.403762 -0.392453 -0.339220 -0.354911 -0.239689 -0.226955 -0.239032 -0.401157 -0.384537 0.438940 -0.243237 -0.805610 0.227884 0.263796 0.181121 0.257001 0.291134 0.223910 0.228069 0.223328 0.224000 0.301882 0.242856 0.273559 0.226908 0.222825 0.228108 0.232140 0.234416 0.225716 0.229469 0.227132 0.241184 0.00000 1.16392068e+00 7.69724132e-01 1.21320541e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9584 1.9564 3.0837 4.6999 -131.2556 -141.5835 -133.4939 1.6129 -2.9270 -1.7058 4.1888 -6.1392 1.9505 1.6129 -2.9270 -1.7058 45.5686 -1.9286 -5.9678 41.7263 78.7244 1.0494 -3.7486 16.1156 -27.8057 -9.8745 -8112.7699 -4752.5254 -1317.0524 168.2224 174.4734 68.1829 527.2441 232.5471 406.5828 -1914.9650 -1492.0607 -976.7862 59.5198 86.8210 56.5615 0 -1017.6048772 4.987E-9 2.277E-5 3.114236,-4.564357,1.4501211,1.1991539,-2.1761669,-1.2682058 C01 [X(C23H21N1O1)] 1.1639207 0.7697241 1.2132054 @ 0.000020802 0.000014159 0.000045642 -0.000011074 0.000014678 0.000018575 0.000004722 0.000051984 -0.000108458 0.000023599 -0.000078565 0.000129378 -0.000039596 -0.000015510 -0.000012788 -0.000016566 -0.000003539 0.000005806 0.000029940 0.000019646 -0.000105920 0.000000181 -0.000011678 0.000048179 -0.000004553 0.000011587 0.000009317 0.000019690 -0.000023722 0.000004639 -0.000003905 -0.000003972 -0.000013858 0.000021915 -0.000014181 -0.000006830 -0.000001302 0.000019718 0.000008625 0.000005756 -0.000014660 0.000004747 -0.000001908 0.000012261 -0.000037338 -0.000016885 -0.000004155 0.000019976 -0.000018427 0.000003857 -0.000006166 -0.000012980 -0.000001372 -0.000024300 -0.000002931 -0.000002568 -0.000013774 0.000009140 -0.000016109 0.000000693 -0.000012085 0.000013210 -0.000003595 0.000007915 -0.000015439 0.000004311 -0.000006234 -0.000005126 0.000011637 -0.000001461 0.000009443 0.000009895 0.000028630 0.000024034 0.000015887 -0.000016872 0.000022201 0.000012141 0.000018612 0.000004060 -0.000012613 -0.000000022 -0.000003763 -0.000007183 -0.000008371 0.000003927 -0.000009118 -0.000007638 0.000004591 -0.000000030 -0.000005858 0.000000327 0.000002503 -0.000001380 0.000002473 -0.000004400 0.000002331 -0.000001778 -0.000003594 -0.000001885 -0.000002220 0.000002829 0.000010328 -0.000015676 0.000010305 -0.000006620 -0.000006318 -0.000003057 0.000006501 0.000002200 0.000002398 0.000003581 -0.000000570 -0.000002363 -0.000002706 -0.000004479 0.000002949 0.000001605 0.000007025 -0.000000814 0.000002556 0.000000589 0.000004515 0.000003503 0.000006866 -0.000000069 -0.000001776 -0.000000300 -0.000000416 -0.000008443 0.000009553 0.000009081 -0.000002537 -0.000014157 0.000006939 -0.000007296 0.000001470 -0.000014285 306.2521999999998 AuxInfo=1/0/N:25,24,18,19,20,12,13,14,15,9,10,21,22,16,17,5,23,8,6,11,3,4,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:46O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s1s4;s5;s6;s6;s7;s9;s10;s8;s8;s11;s11;s12s13;s14;s15;s16;s17;s21s22;s19s20;s23;s3;s4;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000296688 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C23H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 0 1 AuxInfo=1/0/N:25,24,18,19,20,12,13,14,15,9,10,21,22,16,17,5,23,8,6,11,3,4,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:46O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s1s4;s5;s6;s6;s7;s9;s10;s8;s8;s11;s11;s12s13;s14;s15;s16;s17;s21s22;s19s20;s23;s3;s4;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14420.inp" -scrdir="/scratch/" chk=000296688-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 000296688 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 14 12 12 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 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 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 0 2 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000045 0.100334 0.025525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.896936e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1959.7349180586 292 684 292 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:25,24,18,19,20,12,13,14,15,9,10,21,22,16,17,5,23,8,6,11,3,4,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:46O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s1s4;s5;s6;s6;s7;s9;s10;s8;s8;s11;s11;s12s13;s14;s15;s16;s17;s21s22;s19s20;s23;s3;s4;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.897656 0.000000 3.394101 1.488998 0.000000 2.427242 1.487761 1.566028 0.000000 4.134847 1.483125 2.545526 2.534848 0.000000 3.658928 2.581431 1.494631 2.706774 3.803564 0.000000 1.267496 2.577310 2.709122 1.511826 3.794760 3.239786 0.000000 4.287294 2.491778 3.834517 3.287235 1.526266 5.056780 4.186418 0.000000 3.310518 2.991460 2.542863 3.340245 4.325670 1.419322 3.401121 5.332457 0.000000 4.893440 3.858174 2.512855 3.793153 4.910730 1.419073 4.326937 6.279377 2.449750 0.000000 2.412566 3.920654 3.679876 2.570194 5.048129 4.072808 1.497840 5.442803 4.385124 4.806842 0.000000 4.362636 4.398013 3.831255 4.681676 5.695441 2.451442 4.557413 6.705781 1.411298 2.820160 5.318068 0.000000 5.658924 5.030975 3.816145 5.017355 6.154818 2.458311 5.285442 7.482998 2.831835 1.411799 5.671299 2.446712 0.000000 5.622130 3.797124 5.000641 4.479274 2.542290 6.307522 5.444534 1.418040 6.689139 7.435890 6.573134 8.059899 8.691836 0.000000 3.583235 2.839390 4.295653 3.470417 2.567729 5.305637 3.849695 1.417146 5.257834 6.657886 5.147059 6.569678 7.737109 2.445348 0.000000 3.698451 4.434361 3.819442 2.973165 5.410718 4.283203 2.560806 6.009221 4.970512 4.663357 1.420723 5.858934 5.601862 7.005242 6.010652 0.000000 2.850761 5.086274 4.988402 3.860180 6.235065 5.197602 2.511078 6.423684 5.225978 5.920557 1.421117 5.963336 6.579927 7.549335 5.867301 2.444569 0.000000 5.439064 5.251044 4.333260 5.382817 6.487701 2.838888 5.383778 7.669070 2.453683 2.446761 5.897246 1.415159 1.414318 8.969229 7.701997 6.140409 6.600571 0.000000 6.271120 4.942046 6.241072 5.525479 3.848213 7.511835 6.250361 2.459171 7.754354 8.708844 7.327165 9.109048 9.935803 1.412305 2.829484 7.877413 8.121759 10.116995 0.000000 4.531388 4.248424 5.690198 4.741200 3.862208 6.692234 4.920471 2.452965 6.560000 8.054442 6.076884 7.822292 9.112714 2.817710 1.414153 7.003966 6.583865 9.013529 2.443633 0.000000 4.862379 5.843944 5.172042 4.379712 6.789582 5.505242 3.846195 7.337473 6.163705 5.671517 2.456578 6.883614 6.447168 8.263850 7.300637 1.409612 2.817092 7.014880 9.067693 8.195590 0.000000 4.253100 6.348929 6.083207 5.020136 7.457802 6.242020 3.811286 7.674870 6.371983 6.742638 2.455798 6.974902 7.314122 8.723152 7.178411 2.819109 1.405897 7.423432 9.274016 7.834811 2.438037 0.000000 5.110063 6.693554 6.184000 5.255323 7.722388 6.395257 4.359365 8.100703 6.801075 6.653906 2.862223 7.406720 7.271374 9.066940 7.834920 2.463297 2.461518 7.628310 9.727768 8.587144 1.419491 1.422158 0.000000 5.814591 5.127107 6.534637 5.637865 4.368697 7.680977 6.031895 2.842854 7.702642 8.984526 7.112150 9.008270 10.127128 2.448512 2.455608 7.880021 7.691516 10.140547 1.414917 1.413620 9.039473 8.869761 9.509472 0.000000 6.594792 8.188472 7.611257 6.739195 9.189489 7.765020 5.876093 9.564356 8.188686 7.871204 4.379188 8.679847 8.380233 10.475224 9.308422 3.855133 3.852040 8.771867 11.101320 10.003863 2.555911 2.556743 1.517153 10.883454 0.000000 4.402756 2.217989 1.104999 2.230894 2.703001 2.194950 3.563705 4.123137 3.464338 2.682657 4.316910 4.629174 4.082801 5.059605 4.878020 4.119479 5.705421 4.881239 6.392173 6.247592 5.385876 6.673203 6.562172 6.903129 7.913519 0.000000 3.265601 2.221753 2.245890 1.103217 2.695550 3.563621 2.212381 3.318640 4.385260 4.438094 2.815942 5.707605 5.750704 4.244946 3.728169 2.850619 4.136957 6.289448 5.281983 4.871968 4.166183 5.127059 5.164155 5.550442 6.581309 2.421057 0.000000 4.765691 2.168122 2.700195 2.714486 1.119200 4.113876 4.149389 2.170334 4.932010 4.993775 5.168817 6.287533 6.339686 2.722654 3.384630 5.245685 6.455835 6.895317 4.098583 4.561869 6.554738 7.551905 7.619453 4.853575 9.022357 2.425995 2.464408 0.000000 4.845359 2.089615 2.957528 3.403681 1.107747 3.948847 4.635415 2.171873 4.383541 4.976481 5.946103 5.644758 6.120468 2.953475 3.184180 6.304005 7.131834 6.407344 4.249487 4.411685 7.694116 8.380855 8.652124 4.846096 10.123149 3.036003 3.693772 1.788353 0.000000 2.664830 2.608795 2.742967 3.150616 3.927019 2.168216 3.079852 4.679140 1.094583 3.434266 4.299277 2.190456 3.926240 6.073741 4.399441 5.132646 5.043171 3.453185 7.018364 5.632423 6.390528 6.319032 6.926242 6.834979 8.373591 3.787029 4.245573 4.719351 4.034971 0.000000 5.494714 4.177628 2.713460 3.971986 5.016655 2.182029 4.718100 6.447585 3.444587 1.097896 5.044117 3.918042 2.176876 7.471180 7.006269 4.604725 6.262809 3.440602 8.795574 8.403503 5.532834 6.971867 6.673794 9.211915 7.819779 2.440417 4.359619 4.852739 5.126372 4.338404 0.000000 4.627651 5.034927 4.712827 5.397172 6.319737 3.442212 5.085169 7.168180 2.172707 3.915907 5.881853 1.095751 3.439897 8.542589 6.853839 6.597049 6.330009 2.179386 9.486771 8.001287 7.590285 7.362519 7.955789 9.250523 9.212628 5.589244 6.470440 7.033640 6.235606 2.522562 5.013783 0.000000 6.670182 5.994139 4.688950 5.907212 7.040852 3.449611 6.211485 8.422248 3.927743 2.177038 6.441394 3.441474 1.095918 9.577608 8.753057 6.187313 7.336049 2.180819 10.858917 10.139491 6.875918 7.926699 7.731546 11.115799 8.706898 4.770473 6.536013 7.113413 6.984733 5.022113 2.504564 4.347659 0.000000 6.344450 4.163805 5.145283 4.841901 2.737655 6.495792 6.006665 2.182252 7.055574 7.478360 7.068406 8.415482 8.775710 1.098202 3.441441 7.306500 8.161832 9.194138 2.175526 3.915894 8.545418 9.280169 9.476336 3.441094 10.852324 4.970059 4.483198 2.551248 2.979325 6.577777 7.376336 8.992294 9.581468 0.000000 2.620938 2.446156 3.840452 3.022423 2.769031 4.629456 3.113973 2.173143 4.395313 6.027605 4.496385 5.656342 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7.036087 7.367676 1.095927 11.152554 9.980742 7.800033 8.103814 8.318879 11.137669 9.365786 5.956403 7.364941 7.979617 7.428520 4.360971 4.346143 2.512818 2.513481 10.255544 7.811008 6.882111 7.466494 0.000000 7.340258 5.919001 7.151751 6.477592 4.718393 8.463828 7.262020 3.449671 8.774013 9.606804 8.275977 10.132386 10.863183 2.176902 3.925594 8.737784 9.080764 11.102901 1.096123 3.439121 9.882969 10.180225 10.571824 2.181600 11.902245 7.191278 6.130542 4.809183 5.039535 8.069877 9.619844 10.533002 11.753215 2.500980 5.021005 8.390410 8.975203 12.145124 0.000000 4.521766 4.868263 6.281996 5.257313 4.739357 7.136961 5.129332 3.442201 6.824798 8.531620 6.219220 7.994862 9.493762 3.913709 2.173775 7.295755 6.498069 9.259248 3.438538 1.096020 8.419700 7.734944 8.637026 2.179245 10.022773 6.962311 5.493738 5.502112 5.282474 5.825637 8.975495 8.046030 10.548952 5.011891 2.512874 7.432861 5.932922 10.171700 4.347697 0.000000 5.827540 6.453203 5.633414 5.012518 7.292820 5.986019 4.730470 7.938741 6.810804 5.939250 3.447326 7.497294 6.716392 8.774398 8.058528 2.172666 3.913749 7.457673 9.636737 8.985949 1.096670 3.433129 2.176828 9.736966 2.757403 5.646877 4.662463 6.909774 8.167581 7.147178 5.612164 8.286190 6.995834 8.934038 7.637382 2.490741 5.008709 8.221555 10.388312 9.292999 0.000000 4.907165 7.253440 7.072038 5.986997 8.374166 7.161312 4.680325 8.486144 7.147459 7.681454 3.446614 7.650753 8.150356 9.530801 7.858937 3.915804 2.169820 8.136631 9.977100 8.390905 3.432922 1.096705 2.179571 9.451780 2.758247 7.716369 6.133869 8.530783 9.293235 7.035935 7.973943 7.916807 8.759133 10.153320 7.170053 5.011011 2.519103 8.734871 10.883914 8.162269 4.340769 0.000000 6.638220 6.192085 7.603239 6.647312 5.464642 8.729019 6.925595 3.938837 8.692014 10.047506 7.935471 9.970213 11.172286 3.442499 3.448874 8.742008 8.388384 11.140358 2.182174 2.182497 9.837044 9.518370 10.212795 1.095984 11.539227 7.986648 6.538592 5.928040 5.919263 7.784336 10.288910 10.151781 12.172099 4.346468 4.358169 8.694051 8.011379 12.120101 2.515552 2.514809 10.553340 10.015848 0.000000 6.953963 8.782058 8.352448 7.347082 9.762061 8.548524 6.365553 9.986597 8.866908 8.769696 4.898812 9.373263 9.280151 10.867730 9.611962 4.604826 4.115861 9.571870 11.370147 10.172404 3.420623 2.733309 2.179425 11.044822 1.104136 8.720559 7.188580 9.646611 10.732845 8.945872 8.778336 9.820812 9.663552 11.317240 9.074634 5.547828 4.840287 10.155031 12.158521 10.095639 3.738297 2.536197 11.613469 0.000000 7.239114 8.523095 7.881016 7.045293 9.409620 8.144325 6.382303 9.821233 8.729983 8.160461 4.900924 9.283400 8.749574 10.632301 9.700936 4.105306 4.617632 9.294311 11.285572 10.408627 2.712600 3.440886 2.180758 11.182886 1.103863 8.035913 6.734445 9.112458 10.355366 8.962572 7.960641 9.905818 9.002006 10.915658 9.243620 4.797139 5.581894 9.923403 12.020181 10.518483 2.496134 3.768186 11.848644 1.788861 0.000000 6.998494 8.634622 7.938369 7.230843 9.735057 7.890544 6.336368 10.217506 8.257437 7.857873 4.871348 8.573384 8.188411 11.206544 9.955288 4.360758 4.324815 8.540781 11.897054 10.723271 3.103482 3.060481 2.172768 11.674048 1.107645 8.262360 7.190241 9.604779 10.605706 8.541085 7.846935 9.077908 8.424413 11.576222 9.322027 5.189851 5.161465 9.023077 12.736621 10.723142 3.223832 3.151848 12.364477 1.779775 1.781223 0.000000 C23H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:25,24,18,19,20,12,13,14,15,9,10,21,22,16,17,5,23,8,6,11,3,4,7,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:46O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s3;s1s4;s5;s6;s6;s7;s9;s10;s8;s8;s11;s11;s12s13;s14;s15;s16;s17;s21s22;s19s20;s23;s3;s4;s5;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2354578 0.1460851 0.1034020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94983 LenC2= 15600 LenP2D= 48087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.81D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 279 280 280 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1017.23574694714 -1017.26939097152 -0.033644024376 -1017.44845542787 -0.179064456348 -1016.92247057336 0.525984854510 -1017.56913946986 -0.646668896505 -1017.60260694692 -0.033467477062 -1017.60457694361 -0.001969996683 -1017.60474746712 -0.000170523509 -1017.60479643737 -0.000048970250 -1017.60483215584 -0.000035718473 -1017.60483042381 0.000001732026 -1017.60483287998 -0.000002456171 -1017.60483284146 0.000000038520 -1017.60483295370 -0.000000112238 -1017.60483295609 -0.000000002391 -1017.60483295633 -0.000000000243 -1017.60483295636 -0.000000000026 -1017.60483295635 0.000000000009 -1017.60483296 18 1.012301023343e+03 -6.284819612689e+03 2.295178838331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590385. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 5.10D+02 1.17D+01. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.53D+02 1.79D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 4.63D-01 4.98D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.44D-04 5.98D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 3.26D-08 1.24D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 7 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.18D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.35D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 658 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.052 12.371 244.840 -5.591 -10.286 230.826 480.825 27.176 399.330 -33.354 -28.737 534.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5654.500S 2018-04-22T10:21:52.000+02:00 -18.75001 -14.01399 -9.98691 -9.95319 -9.94486 -9.93471 -9.93039 -9.91986 -9.91948 -9.91417 -9.91397 -9.91233 -9.91193 -9.90922 -9.90480 -9.90377 -9.90227 -9.90151 -9.90004 -9.89982 -9.89906 -9.89736 -9.89575 -9.89445 -9.88872 -0.94562 -0.90096 -0.78943 -0.77406 -0.76867 -0.71983 -0.71096 -0.68465 -0.68238 -0.66928 -0.66456 -0.65537 -0.63622 -0.60199 -0.57693 -0.55661 -0.54455 -0.54281 -0.53675 -0.52163 -0.51085 -0.49306 -0.47519 -0.45785 -0.45057 -0.43896 -0.42674 -0.41642 -0.40553 -0.40058 -0.39840 -0.39344 -0.38520 -0.38462 -0.38167 -0.38100 -0.37194 -0.36798 -0.36262 -0.36163 -0.36132 -0.35313 -0.34261 -0.33060 -0.32177 -0.31395 -0.31181 -0.30649 -0.30469 -0.30273 -0.29613 -0.29059 -0.28506 -0.28216 -0.23615 -0.22705 -0.22156 -0.21723 -0.21608 -0.21280 -0.20375 -0.19428 -0.09504 -0.04670 -0.03992 -0.03290 -0.03103 -0.02707 -0.00963 0.06272 0.07132 0.07436 0.09004 0.09286 0.09577 0.10168 0.10231 0.10787 0.10979 0.11432 0.12513 0.13284 0.13661 0.13969 0.14510 0.14569 0.14803 0.15215 0.15460 0.16191 0.16273 0.16354 0.17209 0.17435 0.17884 0.18369 0.19319 0.19462 0.19608 0.20999 0.21485 0.21861 0.22270 0.22548 0.23795 0.23909 0.24148 0.24200 0.24904 0.25244 0.26710 0.26799 0.27175 0.27774 0.28544 0.28866 0.29191 0.29792 0.30392 0.30617 0.31078 0.31990 0.32308 0.32958 0.33862 0.34086 0.34325 0.34801 0.35189 0.35489 0.35682 0.36540 0.36778 0.37240 0.37470 0.37529 0.37851 0.38259 0.38355 0.38984 0.39470 0.39590 0.40047 0.40499 0.40888 0.41129 0.41401 0.41450 0.42071 0.42095 0.42771 0.43627 0.43950 0.44011 0.44301 0.44676 0.45183 0.46550 0.46756 0.47941 0.48511 0.49820 0.50155 0.51563 0.51810 0.52525 0.53041 0.55885 0.56595 0.57701 0.59285 0.59843 0.61030 0.61434 0.62383 0.62721 0.62907 0.63725 0.64471 0.65307 0.65991 0.66972 0.68027 0.68503 0.69751 0.71180 0.72194 0.72856 0.73350 0.75446 0.77312 0.79846 0.80363 0.81861 0.85261 0.87211 0.88223 0.89032 0.90184 0.91269 0.91893 0.92606 0.93476 0.93936 0.95448 0.95797 0.97957 0.98515 0.99166 1.00124 1.00779 1.01156 1.02843 1.04114 1.05036 1.05842 1.06370 1.07736 1.08790 1.11365 1.12619 1.13284 1.14660 1.17689 1.18566 1.19144 1.20396 1.22391 1.25751 1.27059 1.29287 1.29690 1.32654 1.35053 1.38140 1.42335 1.47624 1.49784 1.50523 1.52825 1.57797 1.75542 22.28432 22.32473 22.37775 22.50379 22.53247 22.54308 22.56016 22.56565 22.56661 22.57380 22.58976 22.62893 22.63889 22.64492 22.66723 22.68712 22.69135 22.69265 22.70041 22.71260 22.77993 22.78297 22.79051 31.54657 41.57968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O N C C 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 H H -0.223829 -0.166065 -0.262949 -0.269195 -0.512739 0.459645 0.095224 0.417020 -0.368621 -0.421147 0.318928 -0.243723 -0.237247 -0.403624 -0.392634 -0.339195 -0.354880 -0.239749 -0.226968 -0.239028 -0.401118 -0.384455 0.438859 -0.243247 -0.805575 0.227842 0.263719 0.181131 0.257014 0.291213 0.223848 0.228048 0.223310 0.223993 0.301880 0.242868 0.273576 0.226919 0.222832 0.228085 0.232109 0.234413 0.225729 0.229474 0.227124 0.241185 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 25 O N C C C C C C C C C C C C C C C C C C C C C C C -0.223829 -0.166065 -0.035106 -0.005476 -0.074595 0.459645 0.095224 0.417020 -0.077408 -0.197299 0.318928 -0.015675 -0.013937 -0.179630 -0.090754 -0.096327 -0.081304 -0.012830 -0.004136 -0.010943 -0.169009 -0.150042 0.438859 -0.017518 -0.107793 0.00000 1.03027698e+00 -5.02687903e-01 -1.45142842e+00 2.92052277e+02 1.23707703e+01 2.44839585e+02 -5.59050504e+00 -1.02861010e+01 2.30826313e+02 -31.5197 -6.0675 -1.2210 0.0001 0.0004 0.0005 1.1727 13.5025 25.3420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.4610 13.4843 25.2536 35.5998 38.7303 45.3586 52.7267 75.0101 92.7947 107.3371 125.8665 170.6387 181.0723 210.4826 235.2013 258.0344 267.0804 310.3330 341.9783 365.9668 382.4386 404.5578 405.4157 406.7313 433.8800 454.0656 465.2983 489.2739 538.5696 578.2329 595.5054 604.1034 615.7166 617.1264 632.7229 669.3344 705.7190 706.9482 712.0246 738.9526 747.6422 760.9954 787.2421 794.8625 811.2666 832.0952 852.0498 857.7074 859.8096 861.4145 898.5196 915.3776 930.6042 944.4153 966.7709 980.4369 981.8458 988.0288 988.3426 989.2878 993.6296 996.1781 1001.0309 1010.1239 1016.9382 1026.7677 1027.2441 1046.4127 1047.8235 1058.2850 1072.4761 1083.2097 1089.0197 1123.8119 1171.4021 1171.7136 1183.8187 1186.9912 1188.8474 1190.7206 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