Gaussian 09 GINC-KIMIK2098 CBGUSER 000005587 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.1912999999999 0 1 AuxInfo=1/0/N:9,10,17,14,15,16,19,11,12,13,18,5,4,6,8,7,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.2/rA:40NNN2CCCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1s3;s6;s2;s2;s8;s8;s7;s11;s12;s13;s14s15;s3;s16s18;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1984.inp" -scrdir="/scratch/" chk=000005587.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005587 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 14 14 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 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 4 6 7 5 9 10 7 18 5 20 21 22 23 8 24 25 13 11 12 26 27 28 29 30 31 14 32 15 33 16 34 17 35 17 36 19 37 38 19 39 40 1.4434 1.464 1.402 1.4626 1.4625 1.4624 1.359 1.3519 1.5233 1.093 1.0983 1.0983 1.0963 1.5036 1.0984 1.0977 1.3924 1.3888 1.389 1.094 1.0962 1.0972 1.0957 1.0962 1.0958 1.3949 1.0863 1.3949 1.0862 1.3904 1.0836 1.3949 1.0861 1.3949 1.086 1.3906 1.0858 1.086 1.3856 1.0849 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 5 9 7 1 1 1 5 5 20 2 2 2 4 4 22 1 1 1 8 8 24 1 1 3 6 6 11 2 2 2 26 26 27 2 2 2 29 29 30 8 8 14 8 8 15 7 7 16 11 11 17 12 12 17 13 13 19 14 14 15 3 3 19 16 16 18 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 6 7 7 9 10 10 18 5 20 21 20 21 21 4 22 23 22 23 23 8 24 25 24 25 25 3 13 13 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 16 34 34 17 35 35 17 36 36 19 37 37 15 38 38 19 39 39 18 40 40 118.5801 121.4369 119.98 110.4552 110.4598 110.4588 116.9215 109.6309 108.7914 110.5711 114.4856 108.3966 104.8675 110.3761 109.3806 109.9063 108.4986 112.1568 106.4055 110.5272 110.2718 111.9524 109.5889 110.2419 104.0686 119.2817 117.7617 122.9566 119.5798 119.5635 120.8567 112.0329 112.6325 110.2951 109.5068 104.5618 107.4058 110.6094 112.2355 110.6018 108.3376 106.5001 108.3497 119.5709 121.1375 119.2915 119.5752 121.1461 119.2785 118.4495 123.6978 117.8408 120.0047 120.0031 119.9923 119.9976 120.0058 119.9966 119.7282 120.1815 120.0897 119.9949 120.0048 120.0003 124.0286 115.1715 120.7999 117.9156 121.0062 121.0782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 6 6 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 18 18 7 7 1 1 1 20 20 20 21 21 21 1 1 24 24 25 25 1 1 3 3 6 6 12 12 6 6 11 11 8 8 32 32 8 8 33 33 7 7 34 34 11 11 35 35 12 12 36 36 13 13 37 37 3 3 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 7 7 18 18 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 5 20 21 5 20 21 8 24 25 8 24 25 3 13 3 13 4 22 23 4 22 23 26 27 28 26 27 28 29 30 31 29 30 31 1 13 19 39 2 22 23 2 22 23 2 22 23 11 12 11 12 11 12 16 34 16 34 14 32 14 32 15 33 15 33 17 35 17 35 17 36 17 36 19 37 19 37 15 38 15 38 14 38 14 38 18 40 18 40 16 40 16 40 118.0447 -116.0685 -1.4112 -61.3257 64.561 179.2183 92.1029 -29.225 -144.5824 -88.5172 150.1548 34.7975 149.3492 -30.6387 -30.0125 149.9996 -58.3604 -177.6646 65.8603 179.1374 59.8331 -56.642 74.347 -49.6403 -169.6227 -163.1501 72.8625 -47.1198 -176.4666 62.4109 -58.7218 61.0332 -60.0893 178.778 -179.996 -0.0087 -0.0055 -179.9514 178.8285 -61.3338 55.9119 56.2643 176.1019 -66.6523 -60.3892 59.4484 176.6942 -90.0061 89.999 31.7254 -148.2695 145.6936 -34.3013 -179.9993 -1.287 0.0132 178.7256 -179.9886 -0.0731 0.0063 179.9217 179.9958 0.1558 0.001 -179.8391 -0.0159 179.9856 -179.933 0.0686 0.0015 -179.969 179.8446 -0.1259 -0.0037 179.715 -178.7922 0.9266 0.0184 179.996 -179.9832 -0.0056 -0.0111 -179.9887 179.9593 -0.0183 -0.0092 179.9156 -179.7282 0.1966 0.0144 -179.9104 179.9573 0.0326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11013 LenP2D= 35249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.30D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00201 0.00383 0.00571 0.00698 0.00869 0.00913 0.00963 0.01645 0.01773 0.02033 0.02156 0.02156 0.02160 0.02169 0.02176 0.02197 0.02203 0.02216 0.02220 0.02238 0.02246 0.02310 0.02338 0.02433 0.02490 0.03533 0.04475 0.04810 0.05190 0.05572 0.05681 0.06445 0.07073 0.07079 0.07470 0.07533 0.09436 0.09639 0.10069 0.12875 0.13227 0.13764 0.15781 0.15976 0.15988 0.15997 0.15999 0.16000 0.16001 0.16006 0.16007 0.16007 0.16022 0.16041 0.16054 0.16099 0.16168 0.17894 0.18877 0.21879 0.21975 0.22008 0.22081 0.22454 0.22651 0.23513 0.24634 0.24795 0.25381 0.26026 0.26786 0.30180 0.32339 0.33710 0.33819 0.33912 0.33946 0.33967 0.34005 0.34064 0.34113 0.34163 0.34178 0.34415 0.34680 0.35166 0.35235 0.35268 0.35276 0.35288 0.35297 0.35352 0.35445 0.35526 0.35840 0.36650 0.36811 0.37539 0.39168 0.41089 0.42466 0.42899 0.44403 0.44998 0.46255 0.46574 0.46700 0.47390 0.47553 0.47783 0.48923 0.53299 0.53919 RFO step: Lambda=-1.57921514D-08. 1 2 3 0.00166199 0.00000172 0.00000000 0.00000105 0.00000014 0.00000014 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 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 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 2.78149 2.79822 2.63411 2.79737 2.79236 2.79289 2.60294 2.56931 2.93247 2.08858 2.08659 2.09076 2.11706 2.88478 2.09533 2.08617 2.71318 2.67627 2.68215 2.08504 2.11798 2.08716 2.08816 2.11629 2.08699 2.67367 2.07449 2.66698 2.07116 2.65484 2.06494 2.67012 2.07127 2.67625 2.07139 2.67993 2.07106 2.07106 2.66634 2.07298 2.06607 2.04616 2.12988 2.10697 1.97533 1.96343 1.94792 2.07360 1.96737 1.91369 1.89303 1.93767 1.89018 1.85795 1.95574 1.88560 1.95916 1.88383 1.91318 1.86219 1.98088 1.90450 1.85172 1.91114 1.92136 1.89167 2.03900 2.13356 2.11062 2.10945 2.09861 2.07498 1.93094 1.97185 1.91044 1.88777 1.87504 1.88474 1.91219 1.98178 1.91493 1.88275 1.88383 1.88565 2.10722 2.08532 2.09064 2.10353 2.07806 2.10159 2.07444 2.11609 2.09256 2.09449 2.09379 2.09490 2.09845 2.09228 2.09244 2.09816 2.08487 2.10010 2.08770 2.09761 2.09788 2.16344 2.01179 2.10795 2.04588 2.12752 2.10977 1.61372 -2.50137 -0.47916 -1.50781 0.66028 2.68250 1.21177 -0.92466 -2.95938 -1.94961 2.19715 0.16243 -3.07145 0.06552 0.09089 -3.05532 -1.28093 2.92925 0.88083 2.77428 0.70127 -1.34715 1.02356 -1.09578 3.08656 -3.02357 1.14028 -0.96057 -3.04832 1.12871 -0.98313 0.99246 -1.11369 3.05765 3.12757 -0.00946 -0.00931 3.13682 -3.06925 -0.99520 1.02667 1.05909 3.13314 -1.12817 -0.97473 1.09932 3.12119 -2.18023 0.98036 -0.04748 3.11311 2.03053 -1.09206 -3.11555 0.04053 0.02123 -3.10587 -3.11813 0.02203 0.00472 -3.13830 3.11997 -0.01567 -0.00300 -3.13863 -0.00357 -3.14016 3.13946 0.00287 0.00013 -3.13720 3.13569 -0.00164 -0.01462 3.13852 3.11268 -0.01736 0.00063 -3.13947 3.13721 -0.00289 0.00107 3.14117 3.13840 -0.00468 -0.00274 -3.13748 3.12720 -0.00755 0.01544 -3.13293 -3.13093 0.00389 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00012 -0.00009 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 0.00001 0.00005 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00006 0.00014 0.00007 0.00015 -0.00003 0.00002 0.00003 0.00004 -0.00002 -0.00003 -0.00001 0.00001 -0.00006 0.00002 0.00005 0.00004 -0.00002 -0.00002 0.00010 -0.00003 0.00011 -0.00013 -0.00014 0.00011 0.00000 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0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00005 0.00006 0.00001 0.00013 0.00015 0.00010 0.00008 0.00006 0.00005 -0.00001 -0.00003 -0.00003 0.00017 0.00002 0.00027 0.00011 -0.00101 -0.00091 -0.00093 -0.00107 -0.00097 -0.00099 -0.00066 -0.00062 -0.00063 -0.00053 -0.00049 -0.00049 0.00013 0.00014 0.00012 0.00006 0.00007 0.00006 -0.00016 0.00000 0.00007 0.00004 -0.00051 -0.00056 -0.00059 -0.00050 -0.00055 -0.00057 -0.00046 -0.00051 -0.00054 0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00009 0.00012 -0.00008 -0.00004 -0.00008 -0.00023 -0.00004 -0.00019 0.00006 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00018 0.00014 0.00002 0.00000 0.00006 0.00004 0.00009 0.00001 0.00006 -0.00002 0.00001 -0.00001 0.00005 0.00003 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 -0.00005 0.00005 0.00003 -0.00005 -0.00004 -0.00002 0.00000 0.00002 -0.00010 -0.00009 -0.00006 -0.00003 -0.00006 -0.00001 0.00000 0.00005 0.00001 -0.00001 -0.00001 -0.00004 0.00007 -0.00002 -0.00002 0.00007 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00004 0.00010 0.00006 0.00027 -0.00005 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00016 0.00005 0.00012 -0.00001 0.00006 -0.00005 0.00009 -0.00008 0.00011 -0.00009 -0.00015 0.00013 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00006 0.00008 0.00000 -0.00003 0.00000 0.00004 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00040 0.00042 0.00038 0.00057 0.00059 0.00056 0.00071 0.00082 0.00065 0.00053 0.00065 0.00047 0.00026 0.00027 0.00045 0.00045 -0.00176 -0.00168 -0.00172 -0.00197 -0.00189 -0.00193 -0.00194 -0.00182 -0.00183 -0.00156 -0.00145 -0.00146 0.00052 0.00060 0.00056 0.00025 0.00033 0.00030 -0.00003 -0.00004 0.00000 -0.00006 -0.00110 -0.00115 -0.00119 -0.00113 -0.00118 -0.00122 -0.00108 -0.00112 -0.00116 -0.00054 -0.00046 -0.00064 -0.00056 -0.00063 -0.00055 0.00004 0.00010 0.00004 0.00010 0.00013 0.00015 0.00005 0.00007 -0.00010 -0.00003 -0.00002 0.00005 -0.00003 -0.00008 -0.00006 -0.00010 -0.00002 -0.00004 -0.00009 -0.00011 -0.00002 -0.00001 -0.00007 -0.00007 -0.00001 -0.00003 0.00003 0.00001 0.00004 0.00006 0.00006 0.00008 -0.00002 -0.00008 -0.00002 -0.00009 0.00002 0.00009 0.00009 0.00015 2.78151 2.79812 2.63402 2.79731 2.79232 2.79284 2.60294 2.56931 2.93252 2.08859 2.08658 2.09075 2.11701 2.88485 2.09532 2.08615 2.71324 2.67625 2.68214 2.08502 2.11799 2.08717 2.08817 2.11630 2.08698 2.67365 2.07450 2.66698 2.07114 2.65480 2.06494 2.67012 2.07126 2.67623 2.07139 2.67993 2.07107 2.07106 2.66632 2.07298 2.06606 2.04610 2.12984 2.10707 1.97540 1.96370 1.94786 2.07361 1.96740 1.91370 1.89305 1.93766 1.89017 1.85791 1.95559 1.88565 1.95928 1.88382 1.91323 1.86214 1.98096 1.90443 1.85183 1.91104 1.92121 1.89180 2.03897 2.13358 2.11062 2.10944 2.09860 2.07499 1.93092 1.97182 1.91049 1.88771 1.87512 1.88474 1.91217 1.98177 1.91497 1.88271 1.88386 1.88566 2.10723 2.08530 2.09066 2.10351 2.07807 2.10159 2.07441 2.11606 2.09263 2.09448 2.09378 2.09491 2.09846 2.09226 2.09246 2.09819 2.08487 2.10007 2.08770 2.09761 2.09788 2.16344 2.01178 2.10796 2.04588 2.12751 2.10978 1.61412 -2.50096 -0.47877 -1.50724 0.66087 2.68306 1.21247 -0.92384 -2.95874 -1.94908 2.19780 0.16290 -3.07118 0.06579 0.09134 -3.05487 -1.28269 2.92757 0.87911 2.77231 0.69938 -1.34908 1.02162 -1.09760 3.08473 -3.02513 1.13883 -0.96203 -3.04780 1.12931 -0.98257 0.99271 -1.11336 3.05795 3.12754 -0.00950 -0.00930 3.13676 -3.07036 -0.99635 1.02548 1.05795 3.13196 -1.12939 -0.97581 1.09820 3.12003 -2.18077 0.97990 -0.04812 3.11254 2.02990 -1.09261 -3.11551 0.04063 0.02127 -3.10577 -3.11800 0.02219 0.00477 -3.13823 3.11987 -0.01570 -0.00302 -3.13859 -0.00360 -3.14023 3.13940 0.00277 0.00011 -3.13724 3.13559 -0.00176 -0.01464 3.13852 3.11261 -0.01743 0.00062 -3.13950 3.13724 -0.00288 0.00111 3.14123 3.13846 -0.00460 -0.00276 -3.13756 3.12717 -0.00763 0.01546 -3.13284 -3.13084 0.00404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.009872 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.301389e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 4 6 7 5 9 10 7 18 5 20 21 22 23 8 24 25 13 11 12 26 27 28 29 30 31 14 32 15 33 16 34 17 35 17 36 19 37 38 19 39 40 1.4719 1.4808 1.3939 1.4803 1.4777 1.4779 1.3774 1.3596 1.5518 1.1052 1.1042 1.1064 1.1203 1.5266 1.1088 1.104 1.4358 1.4162 1.4193 1.1034 1.1208 1.1045 1.105 1.1199 1.1044 1.4148 1.0978 1.4113 1.096 1.4049 1.0927 1.413 1.0961 1.4162 1.0961 1.4182 1.096 1.096 1.411 1.097 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 5 5 9 7 1 1 1 5 5 20 2 2 2 4 4 22 1 1 1 8 8 24 1 1 3 6 6 11 2 2 2 26 26 27 2 2 2 29 29 30 8 8 14 8 8 15 7 7 16 11 11 17 12 12 17 13 13 19 14 14 15 3 3 19 16 16 18 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 6 7 7 9 10 10 18 5 20 21 20 21 21 4 22 23 22 23 23 8 24 25 24 25 25 3 13 13 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 16 34 34 17 35 35 17 36 36 19 37 37 15 38 38 19 39 39 18 40 40 117.2362 122.0333 120.7204 113.1782 112.4965 111.6075 118.8087 112.7223 109.6462 108.4629 111.0202 108.2991 106.4528 112.0559 108.0367 112.2515 107.9355 109.6169 106.6957 113.4958 109.12 106.0957 109.5 110.086 108.3849 116.826 122.2438 120.9296 120.8624 120.2413 118.8875 110.635 112.9785 109.4604 108.1612 107.4321 107.9877 109.5607 113.5474 109.7174 107.8737 107.9353 108.0398 120.7349 119.4802 119.7848 120.5231 119.064 120.412 118.8567 121.243 119.8951 120.0052 119.9652 120.0289 120.2324 119.879 119.8882 120.2156 119.4544 120.3267 119.6163 120.184 120.1996 123.9559 115.267 120.7766 117.2204 121.8977 120.8807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 6 6 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 18 18 7 7 1 1 1 20 20 20 21 21 21 1 1 24 24 25 25 1 1 3 3 6 6 12 12 6 6 11 11 8 8 32 32 8 8 33 33 7 7 34 34 11 11 35 35 12 12 36 36 13 13 37 37 3 3 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 7 7 18 18 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 5 20 21 5 20 21 8 24 25 8 24 25 3 13 3 13 4 22 23 4 22 23 26 27 28 26 27 28 29 30 31 29 30 31 1 13 19 39 2 22 23 2 22 23 2 22 23 11 12 11 12 11 12 16 34 16 34 14 32 14 32 15 33 15 33 17 35 17 35 17 36 17 36 19 37 19 37 15 38 15 38 14 38 14 38 18 40 18 40 16 40 16 92.4592 -143.318 -27.4537 -86.3913 37.8315 153.6958 69.429 -52.9789 -169.5602 -111.7045 125.8876 9.3063 -175.981 3.7541 5.2079 -175.0571 -73.3916 167.8337 50.4676 158.9546 40.1799 -77.1862 58.6457 -62.7835 176.8467 -173.2377 65.3332 -55.0367 -174.656 64.6704 -56.3293 56.8638 -63.8098 175.1905 179.1968 -0.542 -0.5333 179.7266 -175.8552 -57.0208 58.8239 60.6813 179.5157 -64.6395 -55.8479 62.9865 178.8312 -124.918 56.1705 -2.7206 178.3679 116.341 -62.5705 -178.5081 2.3222 1.2163 -177.9534 -178.6555 1.2625 0.2705 -179.8115 178.761 -0.8976 -0.1719 -179.8304 -0.2046 -179.9177 179.8776 0.1645 0.0076 -179.7482 179.6616 -0.0942 -0.8377 179.8242 178.3435 -0.9946 0.0362 -179.8784 179.7491 -0.1655 0.0613 179.9759 179.8171 -0.2683 -0.157 -179.7645 179.1752 -0.4323 0.8846 -179.5036 -179.3888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1912999999999 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3.090402 1.798560 0.000000 4.939344 2.122575 6.983569 3.980248 2.686318 5.266481 5.914714 6.032985 3.398406 1.104390 5.985891 7.183012 6.143087 7.091668 8.125001 7.407279 8.089417 8.060648 8.311336 4.647332 3.971827 2.301603 3.276900 4.513303 6.088564 4.233138 3.814158 3.649642 1.786705 1.799960 0.000000 3.894772 5.315639 5.499862 4.047228 4.661560 2.762538 5.170757 2.177380 6.509014 5.942590 1.097770 3.437093 6.370065 2.179439 3.918152 7.601253 3.442103 6.848080 7.833492 4.942425 3.294457 4.111125 5.556874 2.365323 3.490313 6.385096 7.266280 7.096019 6.571878 6.731500 5.327471 0.000000 2.897917 6.291988 3.006234 3.805764 5.248400 2.744476 3.101167 2.174192 6.744686 7.550477 3.432094 1.096009 4.150856 3.921086 2.181523 4.890393 3.446987 3.942560 4.822008 3.929123 3.786246 5.448154 5.609227 3.812765 2.825318 6.061448 7.214768 7.617239 8.314706 8.063690 7.506730 4.338347 0.000000 2.757405 3.859702 3.438299 2.632486 2.993982 4.228185 2.209722 5.124171 3.596703 5.027703 6.243623 5.268091 1.092721 7.287696 6.465549 2.167487 7.386795 3.863285 3.436972 2.126762 3.675712 3.872563 2.452850 4.709392 4.573470 3.143283 3.372310 4.651577 5.814138 5.007514 5.565740 6.495928 4.711521 0.000000 5.748637 7.115189 7.172038 5.799057 6.710721 4.738734 6.930507 3.451137 8.092782 7.870329 2.179977 3.921159 8.083165 1.096069 3.440316 9.259297 2.178968 8.443048 9.443402 6.400105 4.849238 6.376426 7.675881 4.721987 5.367545 7.762365 9.004318 8.511481 8.281564 8.800120 7.348798 2.507619 5.017138 8.197409 0.000000 5.125927 7.873148 5.496591 5.633289 7.132635 4.729560 5.558729 3.448932 8.283952 9.148325 3.916512 2.175914 6.478075 3.438907 1.096133 7.199622 2.180426 6.317092 7.143339 5.652799 5.196181 7.313216 7.715415 5.592228 4.962189 7.497543 8.963291 8.951173 9.725464 9.859652 9.057746 5.014281 2.512186 6.868529 4.346758 0.000000 4.635540 6.261865 3.918210 5.002779 5.352133 5.931473 3.441546 6.857675 5.839650 7.283163 8.161559 6.698345 2.165419 9.159990 7.878070 1.095959 9.037768 3.419235 2.186749 4.498341 6.029350 6.089918 4.576549 6.570500 5.860566 5.386408 5.329889 6.824876 8.080793 7.029959 7.835447 8.526587 5.831152 2.488489 10.163902 8.034869 0.000000 6.219057 8.221186 7.176549 6.432901 7.726845 5.467555 7.085012 3.941197 8.872271 9.286812 3.443431 3.444738 8.131662 2.180542 2.183630 9.102818 1.095960 8.238877 9.170992 6.692959 5.626017 7.684539 8.564749 5.934271 5.925000 8.249712 9.744711 9.350087 9.715616 10.174616 8.997149 4.348488 4.353471 8.353530 2.512507 2.513711 9.966869 0.000000 4.440309 7.929630 2.079699 5.788975 6.522685 4.677813 3.323182 5.479789 8.272027 8.894222 6.817345 5.227768 3.866937 7.753058 6.394934 3.424198 7.573816 1.096976 2.185901 5.934949 6.492937 6.644456 6.121063 5.477043 3.846052 7.849837 8.147242 9.362669 9.905978 8.862760 8.916178 7.278685 4.342973 4.959090 8.781761 6.555452 4.350167 8.497326 0.000000 5.296373 8.015257 3.424894 6.248363 6.801104 6.138349 3.904399 7.033593 7.930995 9.006773 8.430936 6.716098 3.448871 9.390602 7.881288 2.201158 9.151477 2.183959 1.093316 6.025147 7.176982 7.244695 6.113855 6.905189 5.622259 7.474201 7.541992 8.989722 9.939503 8.789292 9.317578 8.882680 5.714518 4.355257 10.448544 7.929514 2.549327 10.062904 2.533430 0.000000 0.3490815 0.2803372 0.1724545 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10915 LenP2D= 34709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.48D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -785.122045076529 -785.231585963716 -0.109540887187 -785.410620274399 -0.179034310683 -785.410759522619 -0.000139248220 -785.428827154775 -0.018067632157 -785.429776537213 -0.000949382438 -785.429812781087 -0.000036243874 -785.429821935656 -0.000009154569 -785.429627451442 0.000194484213 -785.429627869642 -0.000000418199 -785.429627880807 -0.000000011165 -785.429628107506 -0.000000226700 -785.429628125481 -0.000000017974 -785.429628126089 -0.000000000608 -785.429628126264 -0.000000000175 -785.429628126249 0.000000000015 -785.429628126 16 7.826035562563e+02 -4.619955190242e+03 1.654702050041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 2818572288 MDV= 2453119033 LenX= 2453119033 LenY= 2453064768 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.58017176e-01 1.66314206e-01 -7.10225603e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 7 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 1 1 1 1 -0.010019315 -0.015665116 0.022605661 0.001803768 0.009148785 0.000901583 -0.008025023 0.001897524 0.006766437 -0.004018174 -0.000798055 -0.003389459 0.000870716 0.012384462 0.002061774 -0.000193498 0.000248526 0.013953687 -0.007745633 0.029679019 0.010762258 0.015992054 -0.000921094 0.015813300 0.003545425 0.015805974 -0.006959630 0.002180266 0.009278094 0.006028192 -0.003647376 0.012583984 -0.005089074 -0.008190270 -0.013401038 -0.001959275 0.015137300 -0.009923489 -0.023661979 -0.002460395 0.011683303 -0.005147207 -0.006225711 -0.009711466 -0.002936117 0.006644039 0.003522861 -0.013576333 -0.011349381 0.001701436 -0.007348419 -0.008385211 -0.001695750 0.014989537 0.004953631 -0.018826140 -0.004179072 0.005791130 0.002439278 -0.009596310 -0.002441189 0.001164354 0.003299948 -0.000971179 0.001119627 0.005203477 0.000928767 -0.014525045 -0.005292896 0.004973654 0.006191612 -0.000532974 0.003576201 -0.008546647 -0.002061034 -0.006384056 -0.000777950 -0.001090100 0.001863498 -0.013305297 -0.006926210 0.005786521 0.002784913 0.000507213 0.002809119 0.004347229 -0.003345525 0.007841720 -0.012276048 -0.003430650 -0.001475773 -0.001359058 0.006100322 0.004957895 0.004696241 0.003070951 0.004046710 -0.004549388 0.003706481 -0.001040503 0.007527417 -0.000910528 -0.002237467 0.006188990 -0.002358074 -0.004293971 -0.005289749 -0.001223593 0.002308189 -0.000760231 -0.006531792 -0.005907607 0.000936493 -0.003510240 -0.001937317 -0.006133062 0.005532076 0.000938448 -0.006865499 -0.000246405 0.029679019 0.008101097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.456262724755 -785.456299924342 -0.000037199587 -785.456299814414 0.000000109928 -785.456300050194 -0.000000235780 -785.456300102172 -0.000000051978 -785.456300104120 -0.000000001948 -785.456300104241 -0.000000000121 -785.456300104216 0.000000000025 -785.456300104223 -0.000000000007 -785.456300104 9 7.813676125002e+02 -4.552269051244e+03 1.621587523502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 2818572288 MDV= 2453119033 LenX= 2453119033 LenY= 2453064768 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.019518 -13.993524 -13.983470 -9.969508 -9.928315 -9.927940 -9.923238 -9.921857 -9.914778 -9.913867 -9.912906 -9.908384 -9.904221 -9.902131 -9.901190 -9.900800 -9.900775 -9.896913 -9.896375 -0.886564 -0.840536 -0.828552 -0.770449 -0.721338 -0.698595 -0.691106 -0.668342 -0.659390 -0.639319 -0.616469 -0.594823 -0.560795 -0.541861 -0.538012 -0.526182 -0.511536 -0.477211 -0.457494 -0.443702 -0.434087 -0.424096 -0.422355 -0.408937 -0.404592 -0.399951 -0.394060 -0.380052 -0.376450 -0.367354 -0.363172 -0.353729 -0.350041 -0.347016 -0.336086 -0.332660 -0.327770 -0.324406 -0.320480 -0.311943 -0.302257 -0.298888 -0.291900 -0.259769 -0.244934 -0.221402 -0.218612 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|40 H 1S|2S 1.15912 0.83112 0.80980 0.72421 1.07223 0.94362 1.07303 0.26878 0.02781 0.23162 1.15939 0.83096 0.83210 0.72527 1.07601 1.02845 0.90623 0.25747 0.20374 0.05553 1.15966 0.83041 0.87601 0.74729 1.02015 0.94508 0.98618 0.29612 -0.05790 0.30031 1.17430 0.81415 0.73145 0.65613 0.88374 0.86242 0.89451 0.10980 0.14242 0.15450 1.17436 0.81417 0.73350 0.61984 0.87668 0.85163 0.89358 0.11189 0.14062 0.14679 1.17426 0.81413 0.72620 0.72698 0.83316 0.97394 0.85146 0.09412 0.22412 0.14679 1.17440 0.81421 0.77471 0.27205 0.86213 0.84767 0.84271 0.12186 -0.07962 0.13633 1.17442 0.81400 0.75873 0.37793 0.85878 0.88701 0.83114 -0.04949 -0.16631 0.00006 1.17430 0.81434 0.73387 0.69047 0.91181 0.93315 0.83009 0.19498 0.22207 0.11348 1.17431 0.81433 0.73474 0.68325 0.87867 0.89934 0.89309 0.17036 0.18306 0.18335 1.17440 0.81405 0.75127 0.55459 0.88022 0.89095 0.84022 0.16794 0.13843 0.24049 1.17439 0.81403 0.75262 0.55910 0.87091 0.91037 0.83126 0.08143 0.21860 0.15705 1.17430 0.81415 0.74773 0.50152 0.86389 0.92928 0.84729 0.18503 0.03879 0.20985 1.17442 0.81416 0.75557 0.51962 0.86895 0.90496 0.82920 0.06546 0.16441 0.12289 1.17442 0.81413 0.75501 0.52631 0.87594 0.88961 0.83762 0.10105 0.05011 0.20616 1.17445 0.81412 0.75874 0.52149 0.85174 0.92162 0.81976 0.16426 -0.01539 0.18230 1.17442 0.81418 0.75513 0.53305 0.88447 0.88619 0.83107 0.17198 0.04710 0.14665 1.17444 0.81419 0.76914 0.49255 0.86173 0.88004 0.83665 0.19115 0.14413 0.19832 1.17435 0.81423 0.74933 0.51209 0.85504 0.93207 0.84187 0.08047 0.13409 0.12438 0.51717 0.25595 0.51139 0.23494 0.51612 0.26816 0.51159 0.27922 0.51511 0.27799 0.50175 0.21616 0.51570 0.25811 0.50798 0.30414 0.51301 0.26067 0.51309 0.26387 0.50897 0.30110 0.51396 0.25872 0.51639 0.25499 0.51443 0.22833 0.51673 0.24790 0.51635 0.26024 0.51626 0.25992 0.51608 0.25517 0.51610 0.25740 0.51744 0.24977 0.51389 0.25885 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 N N 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 H H H H -0.141349 -0.075133 -0.103317 -0.423415 -0.363048 -0.565144 0.233554 0.513739 -0.618559 -0.614498 -0.452569 -0.369769 -0.311819 -0.219633 -0.230372 -0.193077 -0.244233 -0.362338 -0.217926 0.226887 0.253674 0.215721 0.209187 0.206896 0.282085 0.226190 0.187883 0.226322 0.223043 0.189926 0.227317 0.228617 0.257243 0.235373 0.223409 0.223818 0.228754 0.226504 0.232795 0.227261 0.00000 8.59371505e-01 3.86440335e-01 -3.28167076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1843 0.9822 -0.8341 2.5361 -105.4614 -108.3778 -112.9471 -0.7151 -0.4628 5.8672 3.4674 0.5510 -4.0184 -0.7151 -0.4628 5.8672 -28.8054 -37.5352 7.5101 -9.2943 26.8015 -32.0004 -4.0186 7.1007 9.4555 5.1710 -4357.3588 -3383.6055 -637.0656 101.0723 275.4464 60.9372 4.7174 192.5070 -33.4775 -1238.9108 -844.7549 -715.4074 2.6931 3.8730 54.5068 0 -785.4563001 2.972E-9 1.084E-5 2.5779236,0.4096418,-2.9875654,-0.5316544,-0.3440557,4.3621514 C01 [X(C16H21N3)] 0.8593715 0.3864403 -0.3281671 @ -0.000022985 -0.000032101 -0.000019675 -0.000011578 -0.000018386 0.000004283 -0.000004603 -0.000019193 0.000008267 -0.000005684 0.000005886 -0.000005054 0.000030070 0.000008299 -0.000007146 0.000013986 -0.000008803 0.000032551 0.000006658 0.000054622 0.000007732 -0.000005694 0.000022420 0.000008330 -0.000002899 0.000013783 -0.000007124 -0.000007340 0.000012500 -0.000000795 -0.000000014 -0.000011398 -0.000005011 -0.000013117 -0.000012379 -0.000011379 0.000029774 -0.000028796 -0.000021739 -0.000001120 -0.000004989 0.000000609 0.000004997 -0.000003659 0.000006240 -0.000009891 0.000015157 0.000008706 0.000000008 -0.000003256 0.000005588 0.000000962 0.000010211 -0.000006625 0.000007627 -0.000004879 0.000002366 -0.000008908 0.000003894 -0.000000032 0.000002597 0.000001333 0.000007282 -0.000000277 -0.000001442 -0.000000425 -0.000007754 0.000005891 0.000001297 0.000000383 0.000003570 -0.000010833 -0.000002399 0.000000756 -0.000011077 0.000001468 -0.000005141 0.000005588 0.000000735 0.000003014 -0.000002574 -0.000004415 0.000000672 0.000001023 -0.000004013 0.000000373 -0.000003889 -0.000000385 0.000003765 -0.000002904 -0.000000889 -0.000002072 -0.000003505 -0.000001516 -0.000001485 0.000003176 0.000005656 -0.000001320 0.000005012 -0.000001849 0.000005609 0.000004876 -0.000000610 -0.000005094 0.000003360 0.000000402 -0.000003663 0.000003168 0.000003444 0.000000257 -0.000002525 -0.000001401 -0.000005308 0.000004126 0.000005932 -0.000001717 0.000001415 0.000004637 0.000003067 -0.000002682 234.1912999999999 AuxInfo=1/0/N:9,10,17,14,15,16,19,11,12,13,18,5,4,6,8,7,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.2/rA:40NNN2CCCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1s3;s6;s2;s2;s8;s8;s7;s11;s12;s13;s14s15;s3;s16s18;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000005587 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.1912999999999 0 1 AuxInfo=1/0/N:9,10,17,14,15,16,19,11,12,13,18,5,4,6,8,7,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.2/rA:40NNN2CCCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1s3;s6;s2;s2;s8;s8;s7;s11;s12;s13;s14s15;s3;s16s18;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3632.inp" -scrdir="/scratch/" chk=000005587-Freq.chk nprocshared=8 mem=21GB #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 000005587 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 14 14 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 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 (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| 0.000196 0.000052 0.092421 0.027349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.037049e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1363.8576154475 232 540 232 69 69 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 40 40 40 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 0 234.1912999999999 AuxInfo=1/0/N:9,10,17,14,15,16,19,11,12,13,18,5,4,6,8,7,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.2/rA:40NNN2CCCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1s3;s6;s2;s2;s8;s8;s7;s11;s12;s13;s14s15;s3;s16s18;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.821423 0.000000 2.360762 5.950187 0.000000 1.471903 2.514869 3.734536 0.000000 2.517758 1.480302 4.550003 1.551798 0.000000 1.480754 4.637247 2.774635 2.520732 3.391287 0.000000 1.393912 4.670791 1.377418 2.507186 3.336466 2.498891 0.000000 2.515040 5.307489 3.735666 3.165329 4.338033 1.526559 3.533389 0.000000 4.474245 1.477652 6.398795 3.129036 2.469133 5.572591 5.032849 6.174479 0.000000 4.939459 1.477936 6.971619 3.808919 2.459636 5.557931 5.778540 6.334353 2.444618 0.000000 3.646490 5.598383 5.092360 3.929429 4.879465 2.560104 4.831347 1.416223 6.619484 6.450345 0.000000 3.084215 6.142783 3.746488 3.793368 5.206346 2.554870 3.706787 1.419331 6.751476 7.337356 2.441781 0.000000 2.477876 4.626731 2.447775 2.941930 3.506654 3.831491 1.435751 4.793444 4.585600 5.758044 6.047753 4.844231 0.000000 4.836803 6.631458 6.156288 5.018534 6.080178 3.863007 5.947396 2.460807 7.542235 7.525945 1.414847 2.825101 7.110941 0.000000 4.422846 7.093333 5.093638 4.907706 6.341319 3.855117 5.070396 2.457841 7.654074 8.295709 2.820384 1.411305 6.114035 2.445388 0.000000 3.737544 5.926758 2.822286 4.344475 4.836303 4.942461 2.445816 5.890823 5.743743 6.985926 7.222806 5.757543 1.404880 8.244122 6.989903 0.000000 5.154016 7.314943 6.160088 5.435450 6.724351 4.371614 6.049407 2.845238 8.019537 8.384507 2.449023 2.451563 7.142285 1.412966 1.416209 8.145997 0.000000 3.607561 6.950874 1.359619 4.860441 5.580682 4.132786 2.356005 5.031204 7.217383 7.957608 6.407411 4.843356 2.770869 7.404802 6.096208 2.415067 7.275228 0.000000 4.204471 7.007607 2.445899 5.170220 5.764949 5.089010 2.811739 6.014042 7.003392 8.029650 7.402000 5.778182 2.447483 8.396677 7.001215 1.418159 8.225850 1.410965 0.000000 2.117053 2.798401 3.997394 1.105228 2.204541 3.372119 2.684759 3.816756 2.855067 4.237374 4.666359 4.089700 2.663168 5.578694 5.100522 3.997942 5.768423 4.933694 4.997242 0.000000 2.101213 2.718507 4.424615 1.104176 2.168698 2.574760 3.357171 2.737411 3.494428 3.954154 3.176374 3.472473 3.963002 4.152619 4.378857 5.348810 4.670808 5.646614 6.092994 1.769748 0.000000 2.729872 2.104658 4.694401 2.165545 1.106386 3.132655 3.696113 4.176433 3.395183 2.545686 4.539612 5.275529 4.173147 5.832520 6.418459 5.463549 6.660487 5.814706 6.202893 3.095723 2.493708 0.000000 2.775937 2.168485 4.319914 2.197831 1.120298 3.849645 3.123443 5.003016 2.703347 2.900454 5.731265 5.762647 2.977756 6.977199 6.998437 4.155687 7.536569 5.144627 5.141747 2.578370 3.098151 1.786431 0.000000 2.120767 4.311464 3.615623 2.738133 3.139082 1.108802 3.246308 2.165609 5.470718 4.983129 2.629255 3.460949 4.459393 4.042010 4.623161 5.630363 4.858735 4.942517 5.856332 3.779215 2.677238 2.543673 3.704157 0.000000 2.077920 5.538532 2.216247 3.409081 4.180123 1.103952 2.509359 2.169475 6.428078 6.396084 3.255731 2.876519 3.935517 4.470494 4.198061 4.799716 4.851215 3.493924 4.646281 4.162767 3.634677 3.882163 4.409898 1.794516 0.000000 4.135194 2.133067 5.997513 2.802252 2.730195 5.322233 4.624866 5.761476 1.103356 3.403505 6.312903 6.130821 4.133626 7.132243 6.966876 5.283878 7.432901 6.787106 6.549457 2.186490 3.157791 3.769909 3.005925 5.429030 6.178533 0.000000 4.791086 2.175472 6.422557 3.647820 2.805582 6.005316 5.083474 6.802337 1.120787 2.796102 7.384354 7.356871 4.399118 8.396766 8.368064 5.382849 8.849006 7.077208 6.695356 3.337850 4.260071 3.731638 2.572364 5.923632 6.730037 1.801235 0.000000 5.475689 2.119144 7.473280 4.066966 3.415067 6.486554 6.106554 6.960989 1.104479 2.654052 7.250874 7.542559 5.661640 8.066010 8.325352 6.793939 8.571539 8.307664 8.077443 3.782995 4.226369 4.210326 3.740773 6.320924 7.399577 1.779723 1.800163 0.000000 5.849210 2.121058 7.957826 4.594677 3.408696 6.464354 6.721597 7.085875 2.670113 1.105005 7.081314 8.047242 6.632939 8.030157 8.890831 7.858647 8.887449 8.946754 8.969400 4.887525 4.594483 3.572071 3.890518 5.901956 7.364293 3.654424 3.128271 2.399845 0.000000 5.291364 2.181954 7.071449 4.316930 2.816354 6.014434 5.912657 6.982672 2.791901 1.119892 7.237053 7.968454 5.734449 8.397178 9.031812 6.825547 9.229000 7.924608 7.880457 4.693262 4.695593 2.920078 2.819899 5.455597 6.722432 3.823894 2.680041 3.090402 1.798559 0.000000 4.939345 2.122576 6.983569 3.980248 2.686318 5.266481 5.914713 6.032985 3.398406 1.104390 5.985890 7.183012 6.143087 7.091667 8.125001 7.407279 8.089417 8.060648 8.311336 4.647332 3.971827 2.301603 3.276900 4.513303 6.088565 4.233138 3.814158 3.649642 1.786705 1.799959 0.000000 3.894772 5.315639 5.499862 4.047228 4.661560 2.762539 5.170757 2.177380 6.509015 5.942591 1.097770 3.437094 6.370066 2.179438 3.918152 7.601253 3.442103 6.848080 7.833493 4.942426 3.294458 4.111125 5.556874 2.365324 3.490314 6.385096 7.266281 7.096020 6.571877 6.731500 5.327471 0.000000 2.897916 6.291987 3.006234 3.805764 5.248400 2.744476 3.101167 2.174191 6.744686 7.550477 3.432093 1.096008 4.150857 3.921085 2.181523 4.890394 3.446987 3.942560 4.822008 3.929123 3.786246 5.448154 5.609228 3.812765 2.825318 6.061448 7.214768 7.617239 8.314706 8.063689 7.506730 4.338348 0.000000 2.757406 3.859701 3.438300 2.632486 2.993982 4.228185 2.209723 5.124171 3.596703 5.027703 6.243622 5.268091 1.092721 7.287695 6.465549 2.167487 7.386795 3.863285 3.436972 2.126761 3.675712 3.872563 2.452850 4.709393 4.573471 3.143283 3.372310 4.651576 5.814138 5.007514 5.565740 6.495929 4.711521 0.000000 5.748637 7.115189 7.172037 5.799057 6.710721 4.738734 6.930507 3.451137 8.092782 7.870329 2.179977 3.921159 8.083165 1.096069 3.440315 9.259296 2.178968 8.443048 9.443402 6.400105 4.849238 6.376425 7.675881 4.721987 5.367545 7.762365 9.004318 8.511481 8.281563 8.800119 7.348799 2.507618 5.017138 8.197409 0.000000 5.125927 7.873148 5.496590 5.633289 7.132634 4.729560 5.558728 3.448932 8.283952 9.148325 3.916512 2.175914 6.478075 3.438908 1.096133 7.199622 2.180426 6.317092 7.143338 5.652799 5.196180 7.313216 7.715415 5.592228 4.962189 7.497543 8.963291 8.951173 9.725464 9.859651 9.057746 5.014282 2.512186 6.868528 4.346758 0.000000 4.635540 6.261865 3.918210 5.002779 5.352134 5.931473 3.441546 6.857675 5.839650 7.283163 8.161559 6.698345 2.165419 9.159989 7.878070 1.095959 9.037767 3.419235 2.186748 4.498341 6.029350 6.089918 4.576550 6.570500 5.860566 5.386408 5.329889 6.824876 8.080792 7.029959 7.835447 8.526588 5.831152 2.488489 10.163902 8.034868 0.000000 6.219057 8.221185 7.176548 6.432901 7.726844 5.467555 7.085012 3.941197 8.872271 9.286812 3.443431 3.444738 8.131661 2.180542 2.183630 9.102818 1.095960 8.238877 9.170992 6.692959 5.626016 7.684539 8.564749 5.934271 5.925000 8.249712 9.744711 9.350086 9.715615 10.174615 8.997149 4.348488 4.353470 8.353529 2.512507 2.513711 9.966868 0.000000 4.440308 7.929629 2.079700 5.788975 6.522686 4.677813 3.323182 5.479789 8.272028 8.894223 6.817345 5.227768 3.866937 7.753058 6.394934 3.424199 7.573815 1.096976 2.185901 5.934949 6.492937 6.644456 6.121064 5.477043 3.846051 7.849838 8.147242 9.362669 9.905977 8.862760 8.916178 7.278685 4.342973 4.959090 8.781760 6.555452 4.350167 8.497325 0.000000 5.296372 8.015256 3.424894 6.248362 6.801104 6.138349 3.904399 7.033592 7.930995 9.006773 8.430935 6.716097 3.448870 9.390601 7.881288 2.201158 9.151476 2.183959 1.093316 6.025146 7.176982 7.244695 6.113855 6.905189 5.622258 7.474201 7.541992 8.989722 9.939502 8.789291 9.317577 8.882680 5.714518 4.355257 10.448543 7.929512 2.549326 10.062903 2.533430 0.000000 C16H21N3 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 0 234.1912999999999 AuxInfo=1/0/N:9,10,17,14,15,16,19,11,12,13,18,5,4,6,8,7,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.2/rA:40NNN2CCCC3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s1s3;s6;s2;s2;s8;s8;s7;s11;s12;s13;s14s15;s3;s16s18;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3490815 0.2803372 0.1724545 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= 12246 NPrTT= 61887 LenC2= 10915 LenP2D= 34709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.48D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -785.172050739186 -785.261171224114 -0.089120484928 -785.415248283308 -0.154077059194 -785.144993727774 0.270254555534 -785.425642856496 -0.280649128722 -785.455954418643 -0.030311562147 -785.456361215551 -0.000406796908 -785.456373684531 -0.000012468980 -785.456377620560 -0.000003936029 -785.456269064164 0.000108556395 -785.456269076675 -0.000000012511 -785.456269377465 -0.000000300790 -785.456269522512 -0.000000145046 -785.456269539970 -0.000000017459 -785.456269540937 -0.000000000967 -785.456269541034 -0.000000000097 -785.456269541026 0.000000000008 -785.456269541 17 7.813676931718e+02 -4.552269241541e+03 1.621587663381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778196. IVT= 183738 IEndB= 183738 NGot= 2818572288 MDV= 2453118645 LenX= 2453118645 LenY= 2453064380 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606186. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.15D+02 7.05D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.01D+02 1.56D+00. 120 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 3.55D-01 5.03D-02. 120 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 9.54D-05 6.38D-04. 65 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.45D-08 1.43D-05. 5 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 9.87D-13 6.54D-08. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 4.44D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 552 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.055 30.271 233.949 1.705 11.183 139.675 345.284 64.797 425.420 12.083 31.325 261.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2513.500S 2017-04-14T02:44:22.000+02:00 -14.01951 -13.99353 -13.98346 -9.96949 -9.92832 -9.92793 -9.92324 -9.92186 -9.91477 -9.91386 -9.91291 -9.90839 -9.90421 -9.90214 -9.90119 -9.90080 -9.90079 -9.89692 -9.89638 -0.88656 -0.84053 -0.82855 -0.77046 -0.72134 -0.69859 -0.69110 -0.66834 -0.65939 -0.63932 -0.61647 -0.59482 -0.56079 -0.54186 -0.53801 -0.52618 -0.51154 -0.47721 -0.45750 -0.44370 -0.43409 -0.42410 -0.42235 -0.40894 -0.40459 -0.39995 -0.39406 -0.38005 -0.37645 -0.36735 -0.36317 -0.35373 -0.35004 -0.34701 -0.33608 -0.33266 -0.32777 -0.32441 -0.32048 -0.31195 -0.30226 -0.29889 -0.29190 -0.25977 -0.24493 -0.22140 -0.21861 -0.19656 -0.17299 -0.16143 -0.04878 -0.03499 -0.03271 -0.02148 0.06078 0.07927 0.08993 0.09503 0.09845 0.09970 0.10310 0.10854 0.11263 0.11874 0.12582 0.13305 0.13539 0.13652 0.14050 0.14503 0.14709 0.15081 0.15423 0.16053 0.17172 0.17223 0.18122 0.18269 0.18923 0.19105 0.19640 0.20498 0.21540 0.22518 0.22662 0.23177 0.23418 0.24609 0.24886 0.25052 0.26690 0.26934 0.27381 0.28329 0.28719 0.29045 0.29586 0.30872 0.31699 0.32293 0.33419 0.33558 0.33821 0.34130 0.34636 0.35239 0.35448 0.35967 0.36779 0.37065 0.37437 0.37882 0.38029 0.38503 0.39174 0.39748 0.40533 0.40850 0.41250 0.41381 0.41441 0.42622 0.43107 0.43129 0.45024 0.46020 0.47635 0.47809 0.49444 0.49773 0.50957 0.52014 0.53315 0.56083 0.57018 0.57979 0.59222 0.61001 0.61882 0.63116 0.63514 0.64532 0.65213 0.66523 0.67019 0.68411 0.71393 0.71723 0.75019 0.76355 0.79705 0.82534 0.84315 0.86384 0.87527 0.89465 0.90512 0.90973 0.92471 0.93393 0.93902 0.94656 0.96155 0.97477 0.98957 1.00668 1.00917 1.03746 1.04384 1.05490 1.07474 1.09122 1.09752 1.11071 1.11939 1.12647 1.13119 1.15905 1.16562 1.18800 1.21062 1.21962 1.24774 1.27482 1.27965 1.31584 1.33017 1.36524 1.42550 1.45976 1.48345 1.52334 1.53923 1.58910 22.30872 22.34548 22.50347 22.50761 22.54105 22.56075 22.56264 22.57402 22.59159 22.62705 22.64153 22.65492 22.67680 22.69176 22.74609 22.78351 31.51684 31.53973 31.59470 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 N N 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 H H H H -0.141467 -0.075148 -0.103461 -0.423555 -0.362950 -0.565044 0.234042 0.513490 -0.618602 -0.614460 -0.452585 -0.369603 -0.311975 -0.219516 -0.230390 -0.193160 -0.244287 -0.362271 -0.217936 0.226898 0.253743 0.215694 0.209169 0.206878 0.282085 0.226219 0.187858 0.226319 0.223053 0.189918 0.227295 0.228663 0.257168 0.235383 0.223356 0.223823 0.228793 0.226539 0.232784 0.227240 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 N N N C C C C C C C C C C C C C C C C -0.141467 -0.075148 -0.103461 0.057087 0.061913 -0.076081 0.234042 0.513490 0.021794 0.025805 -0.223921 -0.112435 -0.076592 0.003840 -0.006567 0.035634 -0.017748 -0.129487 0.009304 0.00000 7.95656950e-01 -5.49395918e-01 2.46597180e-01 2.10054869e+02 3.02705536e+01 2.33948598e+02 1.70467869e+00 1.11830926e+01 1.39675365e+02 -9.2370 -3.2152 -0.0003 -0.0001 0.0005 9.8073 18.9427 25.1113 31.3180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7755 23.8325 30.8276 39.2702 45.1852 57.3747 114.1104 129.6205 156.1680 182.0251 215.9044 223.2669 238.8978 249.3649 300.7897 324.3494 348.9063 375.1971 403.2069 413.4630 419.8047 436.1263 458.2129 513.3786 534.2123 574.2862 609.0225 618.1240 627.5007 704.5980 728.8241 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