Gaussian 09 GINC-KIMIK2034 CBGUSER 000284257 EM64L-G09RevD.01 30-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 286.1748999999998 0 1 AuxInfo=1/0/N:22,10,13,17,18,19,20,8,14,7,15,9,21,16,12,11,6,3,4,2,1,5/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:39O1O1OO1ONCCC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s6;s2s9s11;s10;s9;s14;s3s4s13;s15;s15;s17;s18;s5s19s20;s5;s7;s7;s8;s8;s10;s10;s13;s13;s14;s17;s18;s19;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22413.inp" -scrdir="/scratch/" chk=000284257.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 000284257 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 22 22 22 11 12 16 36 16 21 22 7 8 11 9 23 24 10 25 26 12 14 13 27 28 12 16 29 30 15 31 17 18 19 32 20 33 21 34 21 35 37 38 39 1.2107 1.198 1.3789 0.9935 1.2097 1.3727 1.4494 1.4938 1.4773 1.3918 1.5097 1.1123 1.1126 1.54 1.1113 1.1216 1.493 1.3396 1.53 1.1093 1.1087 1.5603 1.4955 1.1108 1.1277 1.4666 1.1018 1.4104 1.4042 1.3872 1.0914 1.3961 1.0915 1.4128 1.0885 1.4017 1.0852 1.0986 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 21 7 7 8 6 6 6 9 9 23 6 6 6 10 10 25 7 7 12 8 8 8 13 13 27 1 1 6 2 2 9 10 10 10 16 16 29 9 9 15 14 14 17 3 3 4 15 15 19 15 15 20 17 17 21 18 18 21 5 5 19 5 5 5 37 37 38 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 36 22 8 11 11 9 23 24 23 24 24 10 25 26 25 26 26 12 14 14 13 27 28 27 28 28 6 12 12 9 11 11 16 29 30 29 30 30 15 31 31 17 18 18 4 13 13 19 32 32 20 33 33 21 34 34 21 35 35 19 20 20 37 38 39 38 39 39 112.8269 118.0797 120.593 113.8807 125.3611 104.6031 111.0584 110.0658 111.5526 111.8117 107.7742 112.4031 109.1994 108.5977 110.2269 109.9494 106.2631 108.6856 127.8809 123.4167 112.3516 109.0865 110.4422 109.9036 109.1157 105.7284 125.6783 127.9912 106.3302 128.0123 125.5731 106.412 111.9309 111.1826 110.1082 110.5628 107.9817 104.7857 125.7029 119.2413 115.0511 121.2745 119.2143 119.4984 119.2948 109.8148 130.8899 120.6716 119.6326 119.688 120.8863 119.8604 119.2513 118.7643 121.856 119.3791 118.5319 119.9251 121.5424 112.6457 125.7173 121.637 101.6402 110.3485 110.3501 110.9417 110.9763 112.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 22 22 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 23 23 24 24 6 6 6 25 25 25 26 26 26 7 7 14 14 7 7 12 12 8 8 8 27 27 27 28 28 28 1 1 6 6 10 10 29 29 30 30 9 9 31 31 14 14 18 18 14 14 17 17 15 15 32 32 15 15 33 33 17 17 34 34 18 18 35 35 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 21 21 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 13 19 20 37 38 39 9 23 24 9 23 24 10 25 26 10 25 26 1 12 1 12 12 14 12 14 12 14 13 27 28 13 27 28 13 27 28 2 11 2 11 15 31 15 31 16 29 30 16 29 30 16 29 30 2 9 2 9 3 4 3 4 3 4 17 18 17 18 19 32 19 32 20 33 20 33 21 34 21 34 21 35 21 35 5 20 5 20 5 19 5 19 2.4611 -177.3164 -179.2189 0.7496 179.6939 61.944 -62.5159 177.0417 56.5707 -62.6972 1.4691 -119.0019 121.7302 -102.9321 19.7203 135.1914 72.1026 -165.2451 -49.774 177.0294 -2.7913 1.7031 -178.1176 0.5859 -177.9501 120.7272 -57.8088 -118.5028 62.9613 -89.2884 148.5855 32.794 148.6402 26.5142 -89.2774 31.8165 -90.3096 153.8988 178.4131 -2.1542 -2.9713 176.4613 -0.9924 178.1658 -179.3307 -0.1726 -71.0559 164.7431 49.0634 50.6053 -73.5957 170.7246 166.1116 41.9107 -73.769 2.6311 -176.8193 -177.5537 2.9959 -150.3291 29.9277 -25.7826 154.4741 88.317 -91.4263 -49.2898 132.0187 131.5211 -47.1704 -179.3256 -0.3479 -0.6378 178.34 179.9273 -0.5933 1.2122 -179.3083 -0.2108 179.5226 -179.188 0.5454 -0.9074 179.3749 179.6101 -0.1076 -179.5112 0.5189 0.7487 -179.2213 -179.9297 0.0361 -0.2168 179.7491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71389 LenC2= 11031 LenP2D= 34771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.86D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00304 0.00453 0.00468 0.00633 0.00748 0.00829 0.00921 0.01039 0.01281 0.01779 0.01864 0.01980 0.02004 0.02052 0.02058 0.02075 0.02093 0.02107 0.02137 0.02178 0.02191 0.02836 0.03213 0.03597 0.03750 0.03781 0.04383 0.04702 0.04963 0.05155 0.05243 0.05656 0.07061 0.08348 0.08705 0.09469 0.09577 0.09973 0.10014 0.10633 0.12267 0.13021 0.13212 0.15512 0.15958 0.15996 0.16001 0.16003 0.16023 0.16052 0.16097 0.16435 0.21668 0.21992 0.22487 0.22898 0.23068 0.23552 0.23748 0.24146 0.24349 0.24578 0.24939 0.24999 0.25071 0.25178 0.25392 0.25897 0.26186 0.27702 0.29416 0.30050 0.30838 0.31123 0.31408 0.31591 0.31898 0.32366 0.32419 0.32506 0.32643 0.32684 0.32878 0.33087 0.33449 0.33606 0.33851 0.34384 0.34405 0.34638 0.34929 0.34989 0.35378 0.36739 0.38636 0.38875 0.41225 0.42277 0.43662 0.44497 0.44985 0.45805 0.47821 0.48777 0.49273 0.51121 0.58667 0.77327 0.99267 1.02234 RFO step: Lambda=-1.55886826D-07. 1 2 3 0.00182074 0.00000170 0.00000000 0.00000102 0.00000046 0.00000046 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 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 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 2.38278 2.38093 2.64104 1.88109 2.36462 2.63396 2.77617 2.79374 2.77637 2.63463 2.87132 2.09770 2.09884 2.92960 2.09256 2.08607 2.80495 2.59743 2.91218 2.08979 2.09248 2.91403 2.86995 2.09258 2.08796 2.75520 2.08313 2.70871 2.69678 2.64477 2.06415 2.65741 2.07235 2.68670 2.06757 2.68259 2.06669 2.07707 2.09092 2.09097 1.90853 2.06003 2.13395 2.00049 2.14811 1.81449 1.93325 1.92101 1.95749 1.95884 1.87915 1.98157 1.89401 1.87549 1.91374 1.90924 1.88731 1.89214 2.27707 2.11398 1.97416 1.87912 1.91890 1.91024 1.90651 1.87204 2.20055 2.23433 1.84830 2.23118 2.18267 1.86933 1.96363 1.93486 1.95062 1.87626 1.88234 1.85082 2.28911 1.97933 2.01475 2.17926 2.05764 2.04628 2.13321 1.93625 2.21352 2.11619 2.10278 2.06421 2.13330 2.07218 2.07771 2.09812 2.12025 2.06482 2.07926 2.08848 2.11545 2.01133 2.17863 2.09323 1.83206 1.93902 1.93889 1.91689 1.91698 1.91833 0.06779 -3.09410 -3.13986 0.00087 3.14122 1.07030 -1.07101 -3.10366 1.07367 -1.00242 0.00084 -2.10502 2.10208 -1.42783 0.70475 2.74168 1.75400 -2.39660 -0.35967 3.13467 -0.00518 -0.04435 3.09898 0.00410 -3.13708 2.09358 -1.04760 -2.07143 1.07058 -1.15287 3.01753 0.98351 3.00871 0.89592 -1.13809 0.94176 -1.17103 3.07815 3.13903 -0.00714 -0.00293 3.13409 0.00083 3.14100 -3.14030 -0.00013 -1.20302 2.97852 0.91778 0.89207 -1.20957 3.01286 2.93689 0.83525 -1.22550 0.00487 -3.13231 -3.13851 0.00750 3.03003 -0.13302 -1.11808 2.00206 0.87079 -2.29226 -0.01240 3.12873 3.13063 -0.01142 3.13970 -0.00484 -0.00143 3.13721 -3.13931 0.00151 0.00186 -3.14050 -0.00003 3.14030 -3.13874 0.00159 -0.00080 3.14126 3.14157 0.00045 -3.14125 0.00115 0.00157 -3.13922 -3.14144 -0.00074 -0.00033 3.14037 0.00012 0.00008 -0.00003 0.00001 0.00011 0.00003 0.00001 0.00005 -0.00003 -0.00013 0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00009 0.00010 -0.00002 0.00002 0.00013 0.00006 0.00005 0.00008 -0.00009 -0.00016 0.00007 0.00002 -0.00002 -0.00005 0.00012 -0.00004 -0.00003 0.00008 -0.00004 -0.00001 0.00004 0.00016 0.00014 0.00000 0.00002 -0.00003 -0.00001 -0.00008 -0.00004 0.00000 -0.00001 -0.00005 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00024 -0.00001 -0.00008 0.00007 0.00001 -0.00003 0.00014 0.00005 -0.00010 0.00004 -0.00009 -0.00009 0.00026 -0.00032 -0.00002 -0.00007 0.00024 -0.00003 0.00003 0.00000 0.00009 -0.00016 0.00021 -0.00004 -0.00010 -0.00001 0.00005 0.00000 -0.00005 -0.00001 -0.00003 0.00003 -0.00006 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0.00017 -0.00035 -0.00024 -0.00012 -0.00003 -0.00006 -0.00007 -0.00044 -0.00020 -0.00019 0.00042 0.00065 0.00066 -0.00031 -0.00046 -0.00039 -0.00123 -0.00139 -0.00132 -0.00072 -0.00069 0.00014 0.00017 0.00006 -0.00028 -0.00025 -0.00060 -0.00013 -0.00047 -0.00056 -0.00055 -0.00057 -0.00035 -0.00034 -0.00036 -0.00035 -0.00034 -0.00036 -0.00084 -0.00045 -0.00054 -0.00015 0.00085 0.00033 0.00047 -0.00005 0.00076 0.00079 0.00066 0.00080 0.00083 0.00070 0.00075 0.00079 0.00066 0.00109 0.00071 0.00106 0.00069 0.00008 -0.00047 -0.00008 -0.00063 0.00028 -0.00027 0.00118 0.00097 0.00171 0.00149 0.00013 0.00024 0.00035 0.00045 0.00003 -0.00006 -0.00017 -0.00026 -0.00024 -0.00004 -0.00034 -0.00014 -0.00012 -0.00009 -0.00002 0.00001 0.00005 -0.00006 -0.00014 -0.00025 0.00011 0.00023 0.00008 0.00020 0.00021 0.00017 -0.00006 0.00006 0.00023 0.00007 0.00005 0.00014 -0.00001 -0.00042 0.00010 0.00006 -0.00006 -0.00009 -0.00001 0.00004 -0.00006 0.00005 -0.00004 0.00000 0.00006 0.00014 0.00010 0.00001 -0.00002 -0.00002 -0.00002 -0.00010 -0.00003 0.00004 -0.00001 -0.00002 -0.00003 -0.00005 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00031 -0.00003 -0.00013 0.00011 0.00005 -0.00010 -0.00005 0.00016 -0.00018 0.00024 -0.00006 -0.00005 0.00011 -0.00013 -0.00007 -0.00012 0.00029 -0.00002 0.00007 -0.00005 0.00011 -0.00012 0.00022 -0.00007 -0.00013 -0.00002 0.00013 -0.00014 0.00001 0.00008 -0.00007 -0.00001 -0.00015 -0.00031 0.00003 -0.00008 0.00016 0.00038 -0.00015 0.00002 0.00013 -0.00012 0.00006 0.00006 -0.00003 0.00014 -0.00012 -0.00005 -0.00004 0.00009 -0.00004 0.00008 -0.00005 0.00004 -0.00009 0.00005 0.00003 -0.00008 0.00005 0.00008 -0.00003 -0.00005 0.00006 -0.00006 0.00006 0.00007 0.00000 -0.00012 0.00027 -0.00008 -0.00030 -0.00005 0.00008 -0.00001 0.00014 -0.00043 -0.00013 -0.00013 0.00058 0.00088 0.00089 0.00027 0.00022 0.00054 -0.00084 -0.00088 -0.00056 -0.00068 -0.00078 0.00034 0.00025 -0.00013 -0.00066 -0.00034 -0.00088 -0.00038 -0.00091 0.00012 0.00022 0.00019 0.00007 0.00017 0.00014 -0.00017 -0.00007 -0.00010 -0.00044 -0.00031 0.00004 0.00017 0.00093 0.00071 0.00033 0.00011 0.00148 0.00190 0.00160 0.00135 0.00177 0.00147 0.00121 0.00163 0.00133 0.00067 0.00055 0.00077 0.00065 -0.00205 -0.00242 -0.00259 -0.00296 -0.00210 -0.00247 0.00165 0.00151 0.00187 0.00174 0.00005 0.00086 0.00018 0.00099 -0.00011 -0.00027 -0.00024 -0.00039 0.00009 0.00031 -0.00070 -0.00049 0.00001 -0.00019 0.00017 -0.00004 -0.00009 -0.00033 -0.00030 -0.00053 0.00002 0.00027 0.00022 0.00048 2.38299 2.38109 2.64098 1.88114 2.36485 2.63403 2.77622 2.79389 2.77636 2.63421 2.87142 2.09775 2.09878 2.92951 2.09255 2.08610 2.80489 2.59748 2.91214 2.08979 2.09254 2.91416 2.87006 2.09260 2.08794 2.75518 2.08310 2.70861 2.69674 2.64481 2.06414 2.65738 2.07232 2.68665 2.06757 2.68262 2.06670 2.07705 2.09091 2.09095 1.90822 2.05999 2.13382 2.00060 2.14817 1.81439 1.93320 1.92116 1.95731 1.95908 1.87909 1.98152 1.89412 1.87535 1.91367 1.90911 1.88759 1.89212 2.27714 2.11393 1.97427 1.87900 1.91912 1.91017 1.90639 1.87202 2.20069 2.23419 1.84831 2.23126 2.18259 1.86932 1.96347 1.93455 1.95066 1.87618 1.88250 1.85120 2.28895 1.97935 2.01488 2.17914 2.05770 2.04634 2.13318 1.93639 2.21340 2.11614 2.10275 2.06430 2.13326 2.07226 2.07767 2.09816 2.12016 2.06486 2.07929 2.08840 2.11550 2.01141 2.17860 2.09318 1.83212 1.93896 1.93895 1.91697 1.91698 1.91822 0.06805 -3.09419 -3.14016 0.00083 3.14130 1.07029 -1.07087 -3.10409 1.07353 -1.00255 0.00143 -2.10413 2.10297 -1.42756 0.70497 2.74223 1.75317 -2.39748 -0.36023 3.13399 -0.00596 -0.04401 3.09923 0.00397 -3.13774 2.09324 -1.04847 -2.07181 1.06967 -1.15275 3.01775 0.98371 3.00878 0.89609 -1.13795 0.94159 -1.17109 3.07805 3.13860 -0.00744 -0.00289 3.13426 0.00176 -3.14148 -3.13997 -0.00002 -1.20155 2.98042 0.91938 0.89341 -1.20781 3.01433 2.93810 0.83688 -1.22417 0.00554 -3.13176 -3.13774 0.00814 3.02798 -0.13543 -1.12067 1.99911 0.86868 -2.29473 -0.01076 3.13024 3.13250 -0.00968 3.13975 -0.00398 -0.00125 3.13821 -3.13942 0.00125 0.00163 -3.14090 0.00006 3.14060 -3.13944 0.00110 -0.00079 3.14107 -3.14145 0.00041 -3.14134 0.00083 0.00127 -3.13975 -3.14143 -0.00047 -0.00011 3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000020 0.007808 0.001821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.110846e-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 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 13 14 14 15 15 17 17 18 18 19 19 20 20 22 22 22 11 12 16 36 16 21 22 7 8 11 9 23 24 10 25 26 12 14 13 27 28 12 16 29 30 15 31 17 18 19 32 20 33 21 34 21 35 37 38 39 1.2609 1.2599 1.3976 0.9954 1.2513 1.3938 1.4691 1.4784 1.4692 1.3942 1.5194 1.1101 1.1107 1.5503 1.1073 1.1039 1.4843 1.3745 1.5411 1.1059 1.1073 1.542 1.5187 1.1073 1.1049 1.458 1.1023 1.4334 1.4271 1.3996 1.0923 1.4062 1.0966 1.4217 1.0941 1.4196 1.0936 1.0991 1.1065 1.1065 -DE/DX = 0.0001|-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 = -0.0001|-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 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 16 21 7 7 8 6 6 6 9 9 23 6 6 6 10 10 25 7 7 12 8 8 8 13 13 27 1 1 6 2 2 9 10 10 10 16 16 29 9 9 15 14 14 17 3 3 4 15 15 19 15 15 20 17 17 21 18 18 21 5 5 19 5 5 5 37 37 38 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 36 22 8 11 11 9 23 24 23 24 24 10 25 26 25 26 26 12 14 14 13 27 28 27 28 28 6 12 12 9 11 11 16 29 30 29 30 30 15 31 31 17 18 18 4 13 13 19 32 32 20 33 33 21 34 34 21 35 35 19 20 20 37 38 39 38 39 39 109.351 118.0309 122.2665 114.6196 123.0778 103.9626 110.7671 110.0655 112.1558 112.2335 107.6672 113.5357 108.519 107.4576 109.6492 109.3912 108.1346 108.4117 130.4663 121.1221 113.1108 107.6657 109.9449 109.4486 109.2353 107.2598 126.0825 128.0177 105.8997 127.8372 125.0576 107.1046 112.5076 110.8596 111.7626 107.5017 107.8502 106.0442 131.1563 113.4072 115.4365 124.8626 117.8943 117.2431 122.2241 110.9387 126.8256 121.2486 120.4807 118.2705 122.2289 118.7269 119.0442 120.2134 121.4813 118.3052 119.1326 119.6609 121.2064 115.2406 124.8261 119.9332 104.9695 111.0979 111.09 109.8299 109.8349 109.9123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 22 22 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 23 23 24 24 6 6 6 25 25 25 26 26 26 7 7 14 14 7 7 12 12 8 8 8 27 27 27 28 28 28 1 1 6 6 10 10 29 29 30 30 9 9 31 31 14 14 18 18 14 14 17 17 15 15 32 32 15 15 33 33 17 17 34 34 18 18 35 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 16 16 21 21 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 13 19 20 37 38 39 9 23 24 9 23 24 10 25 26 10 25 26 1 12 1 12 12 14 12 14 12 14 13 27 28 13 27 28 13 27 28 2 11 2 11 15 31 15 31 16 29 30 16 29 30 16 29 30 2 9 2 9 3 4 3 4 3 4 17 18 17 18 19 32 19 32 20 33 20 33 21 34 21 34 21 35 21 35 5 20 5 20 5 19 5 3.8838 -177.2791 -179.9009 0.0501 179.9786 61.3234 -61.3643 -177.8266 61.5166 -57.4344 0.0483 -120.6085 120.4405 -81.8086 40.3791 157.0867 100.497 -137.3153 -20.6076 179.6034 -0.297 -2.5411 177.5585 0.2349 -179.7412 119.9532 -60.0229 -118.6841 61.3397 -66.0546 172.8915 56.3511 172.3865 51.3326 -65.2077 53.959 -67.0949 176.3647 179.8534 -0.4088 -0.1678 179.57 0.0476 -180.0338 -179.926 -0.0073 -68.9281 170.6569 52.5847 51.1116 -69.3034 172.6243 168.2713 47.8563 -70.2159 0.2787 -179.4683 -179.8234 0.4295 173.6078 -7.6212 -64.0612 114.7098 49.8924 -131.3366 -0.7107 179.2631 179.3719 -0.6543 179.8918 -0.2771 -0.0822 179.7489 -179.8691 0.0867 0.1067 -179.9375 -0.0018 179.9258 -179.8365 0.0911 -0.0458 179.9812 -180.0014 0.0255 -179.9803 0.066 0.0898 -179.8638 -179.9915 -0.0425 -0.0188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.1748999999998 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6.597842 7.739883 7.843832 8.840791 8.886323 11.260072 3.641711 4.676536 3.849905 3.037725 3.104862 2.604103 1.767294 0.000000 5.112695 2.566004 8.197825 8.423474 6.235148 4.388709 3.539810 5.836688 2.075633 6.603346 4.077310 2.592582 6.838510 1.102343 2.172902 7.786383 3.504660 2.612682 4.641416 4.018604 4.852603 6.912249 3.990075 3.995647 6.151208 6.376511 7.632958 6.336155 7.482865 5.993064 0.000000 6.133544 5.393583 8.370927 7.878219 4.522389 3.982890 2.532149 4.762227 2.952737 5.231454 4.891456 4.413358 6.198013 2.832360 2.199115 7.452084 1.092299 3.443543 2.144756 3.926470 3.424631 5.843405 2.257230 2.257505 4.496146 5.745706 5.956349 4.536955 6.654719 5.892680 3.908980 0.000000 7.403575 4.839137 10.322706 10.526407 4.647074 6.372732 5.205365 7.736329 4.025625 8.395152 6.308249 4.882805 8.766804 2.656456 2.177964 9.870025 3.437102 1.096640 3.910247 2.162753 3.427804 4.959316 5.382404 5.403541 7.867364 8.418952 9.382934 7.908838 9.278134 7.972942 2.319334 4.356147 0.000000 8.620488 7.619229 10.684015 10.160762 2.552288 6.451275 5.017209 7.087445 5.293373 7.386589 7.374657 6.777667 8.414785 4.738118 3.468089 9.746213 2.180629 3.907368 1.094111 3.439189 2.166475 4.019208 4.597834 4.612658 6.663983 8.104966 7.967069 6.537419 8.702665 8.179874 5.629193 2.488439 5.003977 0.000000 9.562229 7.236579 12.268625 12.322913 2.790030 8.144028 6.770818 9.345499 5.959086 9.879414 8.378978 7.091155 10.448522 4.638596 3.462804 11.694621 3.928013 2.166959 3.458979 1.093647 2.195450 2.599805 6.708930 6.735590 9.275072 10.172076 10.768009 9.200769 10.837771 9.782134 4.671708 5.020092 2.479864 4.350074 0.000000 4.244685 6.916268 0.995428 2.398579 13.515701 5.474472 6.827138 4.948902 7.336541 4.498913 5.141413 6.453383 3.272455 8.611837 9.763600 1.966228 9.935112 10.983720 11.221824 12.174073 12.283256 14.685289 6.954909 7.552687 5.907537 4.353184 4.647737 5.391624 3.584032 3.488054 8.899930 9.181656 11.084962 11.530944 13.092061 0.000000 12.317811 10.475464 14.644524 14.412769 2.049512 10.446658 8.969071 11.333534 8.675483 11.672125 11.064259 10.043488 12.509282 7.578355 6.141482 13.877343 5.710444 5.364970 4.426705 3.967344 3.324543 1.099138 8.650467 8.677242 11.001522 12.302727 12.349981 10.806531 12.742002 12.080074 7.964695 6.571451 6.053909 4.473380 3.694065 15.521453 0.000000 11.425205 9.340726 14.103617 13.897628 2.133710 9.747620 8.299697 10.775911 7.778345 11.309886 10.198091 9.047855 12.097377 6.573473 5.223484 13.379054 5.131782 4.231805 4.099073 2.886112 2.779013 1.106469 8.181895 8.008776 10.492254 11.658503 12.066616 10.559025 12.461102 11.572758 6.800525 6.118131 4.756559 4.516114 2.397096 14.933367 1.804852 0.000000 11.415288 9.340239 13.731251 13.752119 2.133630 9.738748 8.292732 10.772613 7.774766 11.081893 10.190242 9.044608 11.731866 6.573010 5.223688 13.102221 5.132665 4.231963 4.100119 2.885940 2.779190 1.106493 7.974438 8.202673 10.610187 11.716252 11.876241 10.238456 11.952980 11.177196 6.802644 6.120169 4.756547 4.518133 2.396541 14.619073 1.804927 1.811780 0.000000 0.6991882 0.0942637 0.0866347 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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71389 LenC2= 10981 LenP2D= 34755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.80D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 237 237 237 237 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1048.98987030807 -1049.11306074780 -0.123190439730 -1049.22625358877 -0.113192840965 -1048.57101781151 0.655235777258 -1049.37515506908 -0.804137257570 -1049.42441012014 -0.049255051060 -1049.42885164116 -0.004441521022 -1049.42950414463 -0.000652503472 -1049.42955525718 -0.000051112545 -1049.42956095989 -0.000005702712 -1049.42947124531 0.000089714579 -1049.42947137836 -0.000000133044 -1049.42947148035 -0.000000101991 -1049.42947166176 -0.000000181417 -1049.42947168561 -0.000000023848 -1049.42947168749 -0.000000001874 -1049.42947168762 -0.000000000138 -1049.42947168766 -0.000000000038 -1049.42947168766 -0.000000000003 -1049.42947169 19 1.045588015968e+03 -5.787217427611e+03 2.024710746031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77089419e+00 2.11180336e+00 -1.03259520e-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 8 8 8 8 8 7 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 -0.072102807 -0.023392300 0.015642080 -0.002105098 -0.072732783 0.051164792 -0.022005171 0.004286652 0.020975282 0.018545946 -0.007772092 -0.068229738 0.006186000 0.004264288 -0.007531735 0.018209085 0.002711606 -0.000533676 -0.004807698 0.004338215 -0.005930280 -0.001771635 -0.009421715 -0.008869916 -0.025766715 -0.001025218 -0.006750536 0.003153680 0.007976738 -0.000032455 0.065787379 0.019102178 -0.016209281 0.000295103 0.070734129 -0.050009814 0.003392763 -0.007280590 0.018129757 0.023842560 -0.006941245 0.009008575 -0.008497480 -0.006210630 0.004471776 -0.014960669 0.006336421 0.050395839 -0.006879503 0.001025550 -0.007461955 0.001913740 -0.004041866 0.006572679 -0.000655330 -0.000676807 0.000031159 0.004040958 0.002067805 0.004174414 -0.003420422 0.000750111 -0.012435892 0.003846345 0.004106526 -0.012853812 -0.000642446 -0.001198862 -0.001844673 -0.003368961 0.002221148 0.002977897 0.001241420 -0.004342624 0.004226431 0.006546669 0.005794649 0.005602610 -0.001067892 -0.001351061 0.000043620 0.000774222 -0.001876251 -0.002105448 -0.001995746 -0.000106538 -0.006755023 -0.000729321 0.009380235 -0.006433167 -0.005760320 0.001063898 0.002587061 -0.000435331 -0.001582360 -0.001726964 -0.001090601 -0.001254457 0.002587939 0.001980326 0.001113369 -0.002593532 0.004069892 0.001863348 0.003737139 0.003158575 -0.001162782 -0.003303507 0.005499836 0.002168197 0.005745910 0.005188347 -0.003884474 0.006000130 0.000390297 0.004949592 0.007536315 0.072732783 0.018295796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.45936371383 -1049.45939552768 -0.000031813853 -1049.45939376764 0.000001760040 -1049.45939582447 -0.000002056829 -1049.45939584998 -0.000000025504 -1049.45939587091 -0.000000020932 -1049.45939587356 -0.000000002653 -1049.45939587393 -0.000000000369 -1049.45939587396 -0.000000000028 -1049.45939587399 -0.000000000038 -1049.45939587 10 1.044540260891e+03 -5.771971164943e+03 2.017676940530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821214 -18.803697 -18.762005 -18.757468 -18.736146 -14.044159 -10.033787 -9.995806 -9.994939 -9.986361 -9.972493 -9.963830 -9.940506 -9.939800 -9.937247 -9.935866 -9.935611 -9.933352 -9.932814 -9.929914 -9.917926 -9.913404 -1.011116 -0.997264 -0.959658 -0.937670 -0.931034 -0.878545 -0.807007 -0.761186 -0.736535 -0.713883 -0.705395 -0.679814 -0.662288 -0.650032 -0.620123 -0.581322 -0.579197 -0.554688 -0.526310 -0.511719 -0.501326 -0.493961 -0.463326 -0.456663 -0.450333 -0.445907 -0.436505 -0.428260 -0.426133 -0.422930 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|24 H 1S|2S|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 1S|2S|39 H 1S|2S 1.13253 0.85914 0.97601 0.85911 1.06640 1.13932 1.16613 0.24128 0.38007 0.40323 1.13256 0.85911 0.98257 0.85588 1.32898 1.01560 1.01154 0.43136 0.27644 0.27145 1.13237 0.85936 0.95505 0.88988 1.07275 1.22235 1.14959 0.28722 0.46037 0.38034 1.13254 0.85916 0.97642 0.85455 1.22358 1.05028 1.10249 0.39873 0.36917 0.27982 1.13234 0.85935 0.94689 0.89981 0.96905 1.23098 1.22804 0.14983 0.42258 0.41466 1.15921 0.83105 0.82160 0.69230 0.95063 1.06644 1.05503 0.08092 0.25779 0.23714 1.17427 0.81415 0.72813 0.68620 0.77856 0.93893 0.93839 0.07037 0.17241 0.17495 1.17430 0.81424 0.73238 0.64733 0.89502 0.89379 0.85415 0.15484 0.10836 0.12044 1.17432 0.81386 0.74802 0.41000 0.92481 0.83900 0.84140 -0.09253 0.03099 0.00380 1.17430 0.81427 0.72536 0.62476 0.90214 0.87165 0.88499 0.15252 0.11051 0.11540 1.17452 0.81397 0.78606 0.27060 0.89445 0.79269 0.80940 0.09046 0.13723 0.14620 1.17457 0.81374 0.78269 0.42165 0.91419 0.78630 0.78730 0.16669 0.13493 0.13810 1.17423 0.81421 0.72693 0.64924 0.85460 0.92390 0.91362 0.10655 0.18846 0.13676 1.17440 0.81384 0.75301 0.63090 0.92204 0.83330 0.84397 0.01147 0.18906 0.20479 1.17433 0.81392 0.75306 0.43299 0.90820 0.84996 0.85587 -0.11274 -0.04497 -0.09133 1.17472 0.81400 0.81413 0.22348 0.86842 0.74145 0.80037 0.11922 0.16944 0.05696 1.17439 0.81395 0.75343 0.56559 0.93488 0.83111 0.84308 0.10160 0.14128 0.15782 1.17441 0.81395 0.75344 0.58235 0.91160 0.84060 0.84706 0.07501 0.20484 0.19465 1.17434 0.81406 0.74856 0.56009 0.90079 0.86411 0.86434 0.04186 0.20995 0.20002 1.17431 0.81408 0.74394 0.55356 0.93724 0.84767 0.85600 0.12846 0.15114 0.16460 1.17449 0.81399 0.77916 0.32747 0.81365 0.83492 0.87178 -0.07189 0.07752 0.05032 1.17435 0.81431 0.74926 0.69131 0.75319 0.96453 0.91736 0.10144 0.19904 0.17088 0.51018 0.25365 0.50941 0.25103 0.51405 0.27839 0.50556 0.20308 0.50902 0.25813 0.51446 0.28049 0.50634 0.23785 0.50518 0.21954 0.50896 0.22303 0.52086 0.23826 0.51445 0.24591 0.51069 0.23295 0.51456 0.23652 0.47257 0.14913 0.51219 0.23516 0.51113 0.26053 0.51115 0.26075 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 O O O O O N 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 -0.223222 -0.165486 -0.409282 -0.246731 -0.253521 -0.152108 -0.476357 -0.394847 0.306329 -0.375902 0.084426 -0.120161 -0.488507 -0.376776 0.460709 0.217808 -0.317131 -0.397902 -0.378107 -0.371005 0.328598 -0.535669 0.236169 0.239562 0.207563 0.291362 0.232856 0.205047 0.255812 0.275283 0.268004 0.240882 0.239647 0.256355 0.248916 0.378299 0.252652 0.228335 0.228100 0.00000 3.43408333e+00 2.03609235e+00 -5.82533174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.7286 5.1752 -1.4807 10.2549 -100.7432 -137.2048 -132.7594 -12.5637 7.7753 4.2499 22.8259 -13.6357 -9.1902 -12.5637 7.7753 4.2499 344.7506 -31.9405 -43.0527 11.0929 20.7391 105.6332 31.2782 -13.1855 -31.4377 -15.2883 -9703.3342 -1366.5591 -817.7815 63.0191 -296.2781 -262.8152 300.2596 -177.9554 262.6932 -2432.3933 -2437.3493 -384.7258 115.8002 -18.7092 -59.8350 0 -1049.4593959 5.635E-9 3.84E-5 16.9705132,-10.1378091,-6.8327041,-9.3407813,5.7807697,3.1597195 C01 [X(C16H17N1O5)] 3.4340833 2.0360923 -0.5825332 @ -0.000104301 -0.000043700 0.000037787 -0.000005796 -0.000057820 0.000057705 0.000024295 0.000016498 0.000006994 -0.000040341 -0.000020195 -0.000096786 0.000014403 0.000004718 -0.000011283 -0.000082483 -0.000131207 0.000095490 0.000041405 -0.000023121 -0.000084503 0.000007492 0.000012386 -0.000036496 -0.000000843 0.000038433 0.000029117 -0.000008614 -0.000052399 0.000011885 0.000104873 0.000165995 -0.000118760 0.000021599 0.000054642 -0.000043394 0.000008998 0.000005410 0.000022708 0.000000131 -0.000039983 -0.000000835 0.000035712 0.000048792 -0.000008879 0.000026331 -0.000001935 0.000103027 -0.000033295 -0.000043674 -0.000005352 -0.000020932 -0.000017102 -0.000004173 0.000041387 0.000001627 0.000017889 0.000005133 0.000005459 -0.000009842 -0.000040332 -0.000013568 -0.000008300 0.000014822 0.000005787 0.000001815 0.000012207 0.000013844 0.000014237 -0.000004020 0.000019491 0.000012475 0.000005049 0.000014688 0.000003591 -0.000013900 -0.000005150 0.000029657 0.000003893 -0.000006874 -0.000001368 0.000008666 0.000016572 0.000011139 -0.000002940 0.000013329 -0.000026118 0.000012686 -0.000007060 -0.000010880 -0.000003803 0.000004220 -0.000001867 -0.000010065 0.000011972 0.000020691 0.000006991 0.000011033 0.000001232 -0.000011101 -0.000000912 0.000002547 -0.000006973 0.000004938 0.000009724 -0.000002598 -0.000004566 -0.000023365 0.000000105 0.000000641 0.000004242 -0.000008018 0.000004895 0.000006903 0.000004176 -0.000006104 -0.000008654 286.1748999999998 AuxInfo=1/0/N:22,10,13,17,18,19,20,8,14,7,15,9,21,16,12,11,6,3,4,2,1,5/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:39O1O1OO1ONCCC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s6;s2s9s11;s10;s9;s14;s3s4s13;s15;s15;s17;s18;s5s19s20;s5;s7;s7;s8;s8;s10;s10;s13;s13;s14;s17;s18;s19;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000284257 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1748999999998 0 1 AuxInfo=1/0/N:22,10,13,17,18,19,20,8,14,7,15,9,21,16,12,11,6,3,4,2,1,5/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:39O1O1OO1ONCCC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s6;s2s9s11;s10;s9;s14;s3s4s13;s15;s15;s17;s18;s5s19s20;s5;s7;s7;s8;s8;s10;s10;s13;s13;s14;s17;s18;s19;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31643.inp" -scrdir="/scratch/" chk=000284257-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 000284257 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000288 0.000060 0.047977 0.010740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.542322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1660.2945465418 254 596 254 80 80 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 39 39 39 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 0 286.1748999999998 AuxInfo=1/0/N:22,10,13,17,18,19,20,8,14,7,15,9,21,16,12,11,6,3,4,2,1,5/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:39O1O1OO1ONCCC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s6;s2s9s11;s10;s9;s14;s3s4s13;s15;s15;s17;s18;s5s19s20;s5;s7;s7;s8;s8;s10;s10;s13;s13;s14;s17;s18;s19;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042585 0.000000 3.862634 6.378847 0.000000 3.872364 6.789751 2.320349 0.000000 10.328226 8.660025 12.650884 12.370541 0.000000 2.367350 3.554932 4.821348 4.268952 8.408321 0.000000 3.627820 3.664577 6.090325 5.626948 6.930004 1.478384 0.000000 2.946713 4.927782 4.372017 3.226402 9.284274 1.469194 2.581329 0.000000 3.661821 2.466775 6.618804 6.535515 6.714114 2.361846 1.519435 3.780492 0.000000 3.792360 5.788507 3.771773 2.893992 9.646765 2.526051 3.369946 1.550279 4.595729 0.000000 1.260913 2.489430 4.579665 4.464098 9.069812 1.394187 2.417993 2.517568 2.434637 3.479606 0.000000 2.522475 1.259932 5.840092 5.977228 8.123310 2.345117 2.436499 3.770892 1.484315 4.664000 1.542037 0.000000 3.495161 5.646311 2.403488 2.479989 10.505433 3.129101 4.152338 2.579478 5.017328 1.541062 3.527151 4.732862 0.000000 4.924678 2.973166 7.867738 7.894792 5.706097 3.716899 2.628453 5.097259 1.374501 5.833443 3.746791 2.490269 6.254134 0.000000 6.240151 4.424798 8.968832 8.879947 4.248791 4.681944 3.320650 5.901483 2.579285 6.521109 5.011482 3.902168 7.125469 1.457987 0.000000 3.490698 6.183122 1.397578 1.251305 11.854362 3.912060 5.204275 3.165603 5.988799 2.544252 4.007614 5.412525 1.518712 7.301995 8.307630 0.000000 6.695521 5.445970 9.113358 8.782668 3.674551 4.736380 3.258863 5.687954 3.185071 6.185701 5.434675 4.660723 7.026601 2.563105 1.433390 8.290496 0.000000 7.395500 5.162689 10.187732 10.233068 3.746977 6.038313 4.724860 7.304573 3.801875 7.911914 6.214166 4.932317 8.433773 2.471657 1.427072 9.615716 2.442112 0.000000 8.086878 6.779652 10.378164 10.005389 2.377849 6.068070 4.592322 6.906918 4.578995 7.307097 6.826603 6.048329 8.212642 3.831779 2.468743 9.527063 1.399552 2.813607 0.000000 8.688377 6.562942 11.347464 11.316081 2.493566 7.146853 5.743383 8.306182 5.041606 8.833689 7.475793 6.271786 9.460546 3.783635 2.480829 10.715729 2.834453 1.406240 2.459816 0.000000 8.993394 7.266200 11.434154 11.212944 1.393829 7.158648 5.687259 8.132171 5.355641 8.566243 7.739848 6.745466 9.361454 4.314578 2.858581 10.675602 2.445961 2.436464 1.421743 1.419565 0.000000 11.391196 9.442308 13.818719 13.653982 1.469085 9.610398 8.140943 10.579585 7.733078 10.970300 10.146656 9.063926 11.748747 6.582346 5.168916 13.093883 4.898705 4.302761 3.729520 2.897901 2.454699 0.000000 4.310328 4.381944 6.123070 5.788589 6.617243 2.140467 1.110053 2.906336 2.193869 3.173849 3.168520 3.206130 3.965145 3.014248 3.397388 5.244476 3.070633 4.786155 4.284898 5.660081 5.451788 7.877652 0.000000 4.303859 4.373943 6.876613 6.082362 6.642021 2.132110 1.110659 2.868115 2.195300 3.847755 3.160606 3.198614 4.898099 3.022906 3.414167 5.858168 3.084977 4.808044 4.303572 5.685207 5.475747 7.904680 1.792795 0.000000 3.853446 5.566618 5.379649 3.938213 8.965718 2.101946 2.734648 1.107333 4.099712 2.187247 3.307027 4.365956 3.523499 5.306477 5.909585 4.093871 5.493290 7.326872 6.604639 8.211036 7.895239 10.309495 3.066139 2.580514 0.000000 2.547695 5.061884 3.966854 2.579933 10.254713 2.085719 3.435516 1.103899 4.406363 2.181364 2.594387 4.054243 2.777653 5.766436 6.713621 2.794179 6.627062 8.083480 7.883487 9.158284 9.069607 11.521452 3.918492 3.697502 1.790451 0.000000 4.589126 6.807033 4.059615 2.690676 10.337296 3.443112 4.274553 2.160286 5.592880 1.105870 4.415583 5.678431 2.175476 6.825700 7.437610 2.724367 6.972531 8.846148 8.010165 9.702901 9.328976 11.707230 4.077986 4.556582 2.433985 2.532534 0.000000 4.459321 5.938423 4.569122 3.962657 8.807747 2.769045 3.114000 2.191024 4.395148 1.107291 3.880106 4.771697 2.173777 5.478530 5.966204 3.481412 5.492408 7.336834 6.516741 8.149652 7.789178 10.144456 2.575464 3.601140 2.559728 3.097704 1.782044 0.000000 4.521339 6.455522 2.672301 3.126015 10.782606 4.066439 4.883078 3.533667 5.746909 2.194624 4.510496 5.574837 1.107346 6.882930 7.642300 2.131716 7.468381 8.911311 8.562153 9.861760 9.703988 12.023956 4.473241 5.650381 4.362383 3.831432 2.588798 2.450041 0.000000 2.913893 4.719710 2.568237 3.209276 10.093594 2.797294 3.761959 2.803155 4.331038 2.204152 2.880255 3.910896 1.104902 5.522264 6.501770 2.134485 6.597842 7.739883 7.843832 8.840790 8.886323 11.260072 3.641712 4.676536 3.849905 3.037726 3.104862 2.604103 1.767295 0.000000 5.112696 2.566005 8.197825 8.423475 6.235148 4.388709 3.539811 5.836688 2.075634 6.603347 4.077311 2.592582 6.838510 1.102343 2.172902 7.786383 3.504661 2.612682 4.641416 4.018604 4.852603 6.912249 3.990075 3.995647 6.151208 6.376512 7.632958 6.336156 7.482866 5.993065 0.000000 6.133544 5.393583 8.370927 7.878219 4.522390 3.982890 2.532149 4.762227 2.952736 5.231454 4.891457 4.413358 6.198013 2.832361 2.199115 7.452083 1.092299 3.443544 2.144756 3.926470 3.424632 5.843406 2.257229 2.257504 4.496146 5.745707 5.956348 4.536955 6.654719 5.892680 3.908980 0.000000 7.403575 4.839137 10.322706 10.526407 4.647074 6.372732 5.205366 7.736329 4.025626 8.395152 6.308250 4.882805 8.766804 2.656456 2.177964 9.870025 3.437103 1.096641 3.910247 2.162753 3.427805 4.959317 5.382404 5.403542 7.867364 8.418952 9.382934 7.908839 9.278134 7.972941 2.319334 4.356148 0.000000 8.620488 7.619229 10.684015 10.160763 2.552288 6.451275 5.017210 7.087445 5.293373 7.386589 7.374657 6.777667 8.414785 4.738118 3.468089 9.746214 2.180629 3.907368 1.094111 3.439189 2.166475 4.019208 4.597834 4.612658 6.663984 8.104967 7.967069 6.537419 8.702666 8.179874 5.629193 2.488439 5.003977 0.000000 9.562229 7.236579 12.268624 12.322913 2.790030 8.144027 6.770818 9.345499 5.959086 9.879414 8.378978 7.091155 10.448522 4.638595 3.462803 11.694621 3.928012 2.166959 3.458979 1.093647 2.195451 2.599806 6.708929 6.735590 9.275071 10.172076 10.768009 9.200768 10.837771 9.782134 4.671707 5.020092 2.479864 4.350074 0.000000 4.244685 6.916267 0.995429 2.398579 13.515701 5.474472 6.827137 4.948901 7.336540 4.498913 5.141412 6.453383 3.272454 8.611837 9.763600 1.966228 9.935112 10.983720 11.221823 12.174072 12.283256 14.685290 6.954909 7.552687 5.907536 4.353183 4.647737 5.391625 3.584032 3.488055 8.899931 9.181656 11.084961 11.530944 13.092061 0.000000 12.317811 10.475464 14.644524 14.412769 2.049512 10.446658 8.969072 11.333534 8.675484 11.672125 11.064260 10.043488 12.509282 7.578356 6.141482 13.877343 5.710444 5.364970 4.426706 3.967344 3.324543 1.099138 8.650467 8.677242 11.001523 12.302728 12.349981 10.806531 12.742003 12.080074 7.964695 6.571451 6.053909 4.473380 3.694065 15.521453 0.000000 11.425204 9.340726 14.103616 13.897628 2.133709 9.747620 8.299697 10.775910 7.778345 11.309886 10.198091 9.047854 12.097377 6.573473 5.223483 13.379053 5.131781 4.231805 4.099072 2.886112 2.779012 1.106469 8.181894 8.008775 10.492254 11.658503 12.066615 10.559025 12.461102 11.572757 6.800525 6.118131 4.756559 4.516113 2.397096 14.933366 1.804852 0.000000 11.415288 9.340239 13.731250 13.752119 2.133629 9.738748 8.292732 10.772613 7.774766 11.081893 10.190242 9.044608 11.731866 6.573010 5.223688 13.102220 5.132664 4.231963 4.100119 2.885941 2.779189 1.106492 7.974437 8.202672 10.610186 11.716252 11.876240 10.238455 11.952980 11.177195 6.802644 6.120169 4.756547 4.518132 2.396542 14.619072 1.804927 1.811780 0.000000 C16H17NO5 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 0 286.1748999999998 AuxInfo=1/0/N:22,10,13,17,18,19,20,8,14,7,15,9,21,16,12,11,6,3,4,2,1,5/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:39O1O1OO1ONCCC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s6;s2s9s11;s10;s9;s14;s3s4s13;s15;s15;s17;s18;s5s19s20;s5;s7;s7;s8;s8;s10;s10;s13;s13;s14;s17;s18;s19;s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6991882 0.0942637 0.0866347 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71389 LenC2= 10981 LenP2D= 34755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.80D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 236 236 236 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1049.01415876906 -1049.03943876742 -0.025279998356 -1048.90613755356 0.133301213853 -1047.84454528936 1.061592264202 -1047.84472237856 -0.000177089198 -1047.13418373526 0.710538643302 -1042.22150825993 4.912675475322 -1046.96417608373 -4.742667823793 -1048.95524157032 -1.991065486591 -1048.66104031646 0.294201253862 -1049.37203677603 -0.710996459572 -1049.39655667869 -0.024519902659 -1049.44841796190 -0.051861283216 -1049.45794387790 -0.009525916003 -1049.45918376930 -0.001239891394 -1049.45935681512 -0.000173045825 -1049.45937328544 -0.000016470319 -1049.45937549254 -0.000002207094 -1049.45937596162 -0.000000469087 -1049.45937602308 -0.000000061457 -1049.45937603417 -0.000000011092 -1049.45937603619 -0.000000002020 -1049.45937603682 -0.000000000626 -1049.45937603691 -0.000000000095 -1049.45937603692 -0.000000000005 -1049.45937604 25 1.044540340775e+03 -5.771971060978e+03 2.017676797624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712563. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.33D+03 3.23D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 3.63D+02 3.01D+00. 117 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.32D+00 9.58D-02. 117 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 9.64D-04 2.73D-03. 90 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.64D-07 2.87D-05. 14 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.36D-11 3.42D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.75D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 574 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.325 45.319 194.719 -18.033 15.328 116.250 702.519 166.836 442.735 -42.518 52.416 207.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3414.600S 2018-03-30T04:00:24.000+02:00 -18.82122 -18.80370 -18.76201 -18.75747 -18.73615 -14.04417 -10.03379 -9.99581 -9.99494 -9.98636 -9.97250 -9.96384 -9.94051 -9.93980 -9.93724 -9.93587 -9.93561 -9.93336 -9.93281 -9.92992 -9.91791 -9.91339 -1.01112 -0.99727 -0.95966 -0.93767 -0.93103 -0.87855 -0.80701 -0.76119 -0.73653 -0.71388 -0.70540 -0.67981 -0.66229 -0.65003 -0.62012 -0.58132 -0.57920 -0.55469 -0.52631 -0.51172 -0.50133 -0.49396 -0.46332 -0.45666 -0.45033 -0.44590 -0.43651 -0.42826 -0.42613 -0.42293 -0.41677 -0.40411 -0.40259 -0.39323 -0.38669 -0.37703 -0.37024 -0.36703 -0.36380 -0.36218 -0.34947 -0.33960 -0.33851 -0.33259 -0.32816 -0.31987 -0.31770 -0.31367 -0.30814 -0.30385 -0.26955 -0.26080 -0.25551 -0.23155 -0.22968 -0.21437 -0.20922 -0.18785 -0.12279 -0.06431 -0.05751 -0.04496 -0.00641 0.02020 0.04575 0.05288 0.05754 0.06121 0.07145 0.08145 0.08315 0.09431 0.09578 0.10000 0.11172 0.11849 0.12591 0.13178 0.13660 0.13931 0.14551 0.14891 0.15197 0.15817 0.16771 0.17347 0.17766 0.18418 0.18622 0.19517 0.19955 0.20394 0.21056 0.21228 0.22160 0.22294 0.23178 0.23733 0.23996 0.25393 0.26315 0.26746 0.26938 0.27557 0.27899 0.28667 0.29711 0.30421 0.30602 0.31003 0.31746 0.32606 0.32888 0.33869 0.33951 0.34526 0.34997 0.36258 0.36396 0.36758 0.37608 0.38181 0.38351 0.38464 0.39348 0.40036 0.40323 0.41445 0.41801 0.42860 0.43123 0.43591 0.44365 0.45868 0.46728 0.47463 0.48032 0.48548 0.49562 0.51743 0.52517 0.53185 0.54470 0.55647 0.57286 0.58046 0.59072 0.59399 0.60300 0.61738 0.62981 0.63856 0.65961 0.69253 0.69667 0.70904 0.72020 0.72783 0.74596 0.75751 0.77071 0.78018 0.79404 0.79677 0.80905 0.81866 0.83747 0.84497 0.85215 0.87038 0.88096 0.89303 0.89987 0.92076 0.92495 0.93633 0.95227 0.97674 0.98695 1.00180 1.02006 1.02511 1.02603 1.04218 1.05434 1.06711 1.06782 1.07612 1.08997 1.10057 1.12337 1.13938 1.14693 1.14959 1.17745 1.21150 1.21737 1.25363 1.31732 1.32740 1.37571 1.39077 1.43186 1.46270 1.51800 1.59534 1.68113 1.70121 1.75145 1.77283 22.26598 22.37283 22.43574 22.48997 22.49982 22.51513 22.53639 22.54832 22.58635 22.59019 22.62259 22.64977 22.66495 22.70742 22.75889 22.77758 31.50132 41.46227 41.52958 41.53775 41.54339 41.58476 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 O O O O O N 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 -0.223192 -0.165540 -0.409265 -0.246710 -0.253473 -0.152179 -0.476409 -0.394833 0.306339 -0.375587 0.084405 -0.120074 -0.488485 -0.376782 0.460768 0.217710 -0.317270 -0.397855 -0.378203 -0.370895 0.328485 -0.535730 0.236192 0.239591 0.207524 0.291369 0.232767 0.204969 0.255784 0.275259 0.268017 0.240899 0.239658 0.256373 0.248917 0.378305 0.252663 0.228362 0.228125 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 O O O O O N C C C C C C C C C C C C C C C C -0.223192 -0.165540 -0.030960 -0.246710 -0.253473 -0.152179 -0.000626 0.104061 0.306339 0.062149 0.084405 -0.120074 0.042559 -0.108764 0.460768 0.217710 -0.076371 -0.158198 -0.121830 -0.121978 0.328485 0.173420 0.00000 -3.47096716e+00 -2.00116325e+00 4.75399001e-01 3.79325301e+02 4.53189722e+01 1.94719255e+02 -1.80329566e+01 1.53283359e+01 1.16249755e+02 -10.7083 -3.0019 -0.0009 -0.0005 0.0001 1.7644 11.4340 22.6401 29.6784 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2350 22.5178 29.6642 47.3306 53.2044 64.1124 77.4878 84.9737 119.4468 120.0263 163.3673 186.7140 194.8852 201.0278 235.6115 246.9301 263.8371 298.1937 315.4581 328.0338 334.5150 399.9723 411.9769 433.3755 450.6442 458.2494 496.1244 514.9265 529.6782 534.9305 547.3381 580.1827 601.1723 627.0730 634.3426 693.7396 732.5111 736.1238 753.1383 768.9022 775.4758 813.6220 819.8173 831.8679 833.7109 884.2878 924.6058 940.9894 961.4472 974.5792 979.5697 989.4610 992.7284 998.7119 1000.7424 1047.7590 1062.8807 1109.8600 1111.2369 1117.4666 1140.8534 1154.7230 1161.9561 1176.0097 1182.8909 1184.7375 1222.2044 1244.9991 1254.2730 1269.1110 1280.8976 1293.6549 1310.3441 1350.1764 1351.1002 1355.4301 1373.6620 1386.5296 1403.7598 1435.9123 1437.0901 1437.4253 1452.4970 1463.5995 1468.8242 1471.7134 1482.8981 1503.8149 1562.4467 1593.0514 1623.7812 1639.3275 1664.2613 1664.8085 2939.0045 2970.0826 2980.7078 2990.1374 2996.1951 3007.3500 3051.6404 3063.0123 3065.6768 3073.2368 3076.7458 3131.8162 3135.5525 3160.4631 3167.4721 3187.1300 3520.2999 5.4697 6.2214 3.9843 6.1187 6.6544 8.2653 5.0915 5.3732 4.4727 5.2951 3.3482 2.7105 4.3314 4.8645 1.3698 2.6497 3.5219 4.8441 3.3690 6.3105 3.9024 3.1709 2.8957 4.9599 3.9109 3.0070 1.9408 4.5789 5.1292 2.1836 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