Gaussian 09 GINC-KIMIK2035 CBGUSER 000033474 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18669999999986 0 1 AuxInfo=1/0/N:15,14,10,20,18,19,16,17,12,9,11,13,7,8,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.2,20.1/rA:36O1NNN2N2C3C3C3C3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s2;s3s6;s5s6;s4s7;s2;s8;s5;s1s3s12;s9;s10;s11;s11;s16;s17;s18s19;s10;s10;s3;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5617.inp" -scrdir="/scratch/" chk=000033474.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033474 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 16 14 14 14 14 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 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 13 4 6 10 7 13 23 9 8 12 7 8 9 11 14 15 21 22 16 17 13 24 25 26 27 28 29 30 31 18 32 19 33 20 34 20 35 36 1.2322 1.3429 1.3729 1.4459 1.3813 1.3803 1.0158 1.3339 1.2905 1.4545 1.3818 1.4485 1.4069 1.4877 1.4736 1.5191 1.0893 1.0914 1.3908 1.3907 1.5118 1.0961 1.0968 1.0948 1.0948 1.0952 1.0957 1.0954 1.0958 1.3948 1.0865 1.3949 1.0867 1.3949 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 6 7 7 13 2 8 2 2 7 3 3 6 5 5 6 4 4 7 2 2 2 15 15 21 8 8 16 5 5 5 13 13 24 1 1 3 9 9 9 26 26 27 10 10 10 29 29 30 11 11 18 11 11 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 10 10 13 23 23 9 12 7 8 8 6 9 9 6 11 11 7 14 14 15 21 22 21 22 22 16 17 17 13 24 25 24 25 25 3 12 12 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 114.4512 117.9102 127.6336 124.4647 116.8148 118.6693 103.2209 119.9917 104.4771 126.54 128.8681 127.1043 127.4149 105.3031 123.5335 117.4634 118.9802 112.4129 119.4469 128.1332 112.2327 108.0659 108.0266 105.9301 109.0562 113.6021 119.7532 119.6551 120.5917 111.7716 108.3146 111.9848 107.8819 110.5854 106.0243 122.4297 120.8477 116.4741 110.5611 110.4423 111.93 108.2441 107.7244 107.803 111.8459 109.6734 111.9842 107.311 108.4898 107.3273 119.7018 120.8142 119.484 119.6996 121.0867 119.1752 120.0069 119.998 119.9951 120.0074 119.9917 119.9991 119.9927 120.0013 120.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 4 4 10 10 4 4 4 6 6 6 13 13 23 23 7 7 23 23 2 2 12 12 8 8 8 2 2 8 8 2 2 7 7 3 3 6 6 5 5 6 6 4 4 4 7 7 7 2 2 2 21 21 21 22 22 22 8 8 17 17 8 8 16 16 5 5 24 24 25 25 11 11 32 32 11 11 33 33 16 16 34 34 17 17 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 6 6 6 6 10 10 10 10 10 10 7 7 7 7 13 13 13 13 9 9 8 8 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 9 7 8 7 8 15 21 22 15 21 22 6 9 6 9 1 12 1 12 7 14 6 11 13 24 25 3 9 3 9 5 11 5 11 4 14 4 14 16 17 16 17 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 32 18 32 19 33 19 33 1 3 1 3 1 3 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 -0.9457 178.3079 2.9787 -173.3943 -176.1884 7.4387 0.8625 117.2997 -119.3991 -179.9955 -63.5583 59.7428 -18.4749 167.0951 158.8814 -15.5486 165.354 -20.3337 -11.9569 162.3554 -1.523 179.3625 8.1148 -173.6466 -69.703 171.5801 55.0155 -178.985 -3.5693 -2.7279 172.6878 -154.8676 26.9191 29.6445 -148.5688 178.7375 -2.2429 3.3408 -177.6396 -88.3175 91.6045 90.004 -90.074 122.737 -117.4843 2.6357 -56.2222 63.5565 -176.3235 -61.5916 179.4755 60.4348 -179.3061 61.761 -57.2797 58.0711 -60.8619 -179.9025 179.9144 -0.0861 -0.0069 179.9927 -179.9163 -2.1927 0.005 177.7286 -109.0962 76.4953 9.8775 -164.5311 125.4099 -48.9987 0.0014 -179.9725 -179.9982 0.0279 0.0023 179.5021 -177.765 1.7348 0.0059 -179.8916 179.9798 0.0823 -0.0077 179.8898 -179.5074 0.3901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10568 LenP2D= 34485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.60D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00096 0.00438 0.00625 0.00823 0.00849 0.01670 0.01791 0.01916 0.01990 0.02010 0.02138 0.02157 0.02158 0.02159 0.02192 0.02195 0.02210 0.02234 0.02307 0.02401 0.03145 0.03581 0.03902 0.04670 0.05282 0.05556 0.05597 0.05794 0.07198 0.07321 0.07569 0.07922 0.09350 0.11313 0.12216 0.14161 0.15321 0.15450 0.15865 0.15933 0.15995 0.16000 0.16000 0.16014 0.16045 0.16062 0.16101 0.16189 0.18530 0.20467 0.21987 0.22036 0.22259 0.22803 0.23575 0.23851 0.24402 0.24477 0.25137 0.25191 0.25556 0.28990 0.29897 0.30645 0.31075 0.33315 0.34055 0.34113 0.34137 0.34161 0.34217 0.34260 0.34313 0.34348 0.35078 0.35113 0.35181 0.35246 0.35268 0.35275 0.35393 0.35596 0.35902 0.39480 0.40131 0.41681 0.42293 0.42903 0.44775 0.45142 0.46138 0.46517 0.46555 0.46994 0.47722 0.49063 0.51677 0.54803 0.56925 0.66462 0.88618 RFO step: Lambda=-4.32079194D-08. 1 2 0.00125301 0.00000099 0.00000068 0.00000007 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 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 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 2.38039 2.62739 2.64332 2.79099 2.65911 2.65378 1.93561 2.58736 2.50445 2.80226 2.68331 2.78540 2.70515 2.82785 2.83760 2.91404 2.08311 2.08156 2.68571 2.68407 2.91504 2.07781 2.10529 2.08957 2.09214 2.08227 2.08725 2.08782 2.08565 2.66801 2.07149 2.66393 2.06807 2.67249 2.07038 2.67586 2.07042 2.07066 1.95412 2.05073 2.25044 2.18810 2.07812 2.01305 1.84820 2.07722 1.83803 2.25019 2.19333 2.19633 2.22307 1.86335 2.13041 2.04311 2.10711 1.92071 2.11741 2.24505 1.96057 1.84537 1.89838 1.93081 1.93167 1.89397 2.11868 2.08551 2.07784 1.96890 1.89196 1.94702 1.86233 1.87788 1.91357 2.12054 2.16970 1.99290 1.94425 1.95516 1.91392 1.87767 1.89103 1.87946 1.94086 1.91550 1.93200 1.88445 1.89754 1.89219 2.10171 2.09019 2.09092 2.10232 2.06459 2.11616 2.09732 2.09033 2.09551 2.09811 2.09133 2.09374 2.08901 2.09674 2.09743 0.01520 2.92795 0.00049 -3.08141 -2.87942 0.32186 -1.56054 0.54706 2.57813 1.30715 -2.86844 -0.83737 -0.64426 2.53366 2.59695 -0.50831 -3.11367 0.01761 -0.06841 3.06288 -0.02488 3.11290 0.10837 -3.10945 -1.29694 2.92783 0.81921 -3.12681 -0.01536 -0.04237 3.06908 -2.56806 0.65250 0.64441 -2.41821 3.13652 -0.00090 0.02568 -3.11174 -2.58725 0.50234 0.47919 -2.71440 2.23607 -1.94292 0.14282 -0.91011 1.19409 -3.00335 -1.09338 3.10588 1.01792 3.13218 1.04825 -1.03971 1.03228 -1.05165 -3.13961 3.09207 -0.02081 0.00226 -3.11062 -3.10017 0.02534 -0.00936 3.11615 -1.95798 1.19425 0.11774 -3.01321 2.17024 -0.96071 0.00656 -3.12752 3.11943 -0.01466 0.00767 -3.13730 -3.11736 0.02086 -0.00831 3.13802 3.12575 -0.01111 0.00122 3.13808 -3.13700 -0.00014 -0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00005 0.00005 -0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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-0.00002 0.00010 -0.00006 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00009 0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00011 -0.00046 -0.00006 0.00096 0.00055 0.00156 0.00175 0.00181 0.00165 0.00110 0.00116 0.00100 0.00077 0.00094 0.00128 0.00146 -0.00003 -0.00022 -0.00053 -0.00072 -0.00012 -0.00008 0.00024 0.00005 -0.00022 -0.00023 -0.00019 0.00013 -0.00002 -0.00085 -0.00100 -0.00095 -0.00074 0.00026 0.00047 -0.00005 -0.00010 0.00009 0.00005 -0.00029 -0.00022 -0.00049 -0.00042 -0.00106 -0.00105 -0.00102 -0.00101 -0.00100 -0.00097 -0.00056 -0.00063 -0.00064 -0.00067 -0.00074 -0.00075 -0.00063 -0.00070 -0.00071 0.00000 -0.00009 -0.00007 -0.00016 -0.00001 0.00001 0.00007 0.00009 -0.00018 0.00001 -0.00015 0.00004 -0.00021 -0.00002 0.00002 -0.00001 0.00011 0.00008 0.00000 0.00002 -0.00002 0.00000 0.00005 0.00000 0.00007 0.00002 -0.00005 0.00000 -0.00008 -0.00003 2.38036 2.62748 2.64343 2.79099 2.65899 2.65386 1.93561 2.58723 2.50455 2.80223 2.68323 2.78534 2.70526 2.82780 2.83762 2.91398 2.08317 2.08155 2.68570 2.68414 2.91503 2.07782 2.10530 2.08959 2.09214 2.08226 2.08726 2.08781 2.08565 2.66800 2.07148 2.66389 2.06807 2.67248 2.07038 2.67589 2.07042 2.07066 1.95409 2.05081 2.25025 2.18813 2.07808 2.01302 1.84818 2.07711 1.83804 2.25008 2.19337 2.19647 2.22294 1.86332 2.13035 2.04307 2.10720 1.92077 2.11752 2.24489 1.96046 1.84550 1.89827 1.93084 1.93187 1.89382 2.11879 2.08543 2.07782 1.96896 1.89197 1.94702 1.86231 1.87786 1.91353 2.12050 2.16974 1.99289 1.94424 1.95516 1.91396 1.87768 1.89097 1.87947 1.94084 1.91560 1.93194 1.88446 1.89752 1.89218 2.10172 2.09018 2.09093 2.10233 2.06450 2.11624 2.09733 2.09034 2.09549 2.09810 2.09136 2.09372 2.08901 2.09673 2.09743 0.01531 2.92749 0.00044 -3.08046 -2.87887 0.32342 -1.55879 0.54887 2.57978 1.30825 -2.86728 -0.83636 -0.64349 2.53460 2.59823 -0.50686 -3.11370 0.01740 -0.06894 3.06216 -0.02501 3.11282 0.10861 -3.10940 -1.29715 2.92760 0.81902 -3.12668 -0.01538 -0.04322 3.06808 -2.56901 0.65177 0.64467 -2.41774 3.13647 -0.00100 0.02578 -3.11170 -2.58755 0.50212 0.47870 -2.71482 2.23500 -1.94397 0.14180 -0.91112 1.19310 -3.00432 -1.09393 3.10526 1.01728 3.13151 1.04751 -1.04046 1.03165 -1.05235 -3.14032 3.09207 -0.02090 0.00218 -3.11079 -3.10018 0.02535 -0.00929 3.11624 -1.95816 1.19427 0.11759 -3.01317 2.17003 -0.96073 0.00657 -3.12753 3.11953 -0.01457 0.00766 -3.13727 -3.11738 0.02086 -0.00826 3.13801 3.12583 -0.01109 0.00117 3.13808 -3.13708 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.005093 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.912925e-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 1 2 2 2 3 3 3 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 13 4 6 10 7 13 23 9 8 12 7 8 9 11 14 15 21 22 16 17 13 24 25 26 27 28 29 30 31 18 32 19 33 20 34 20 35 36 1.2596 1.3904 1.3988 1.4769 1.4071 1.4043 1.0243 1.3692 1.3253 1.4829 1.4199 1.474 1.4315 1.4964 1.5016 1.542 1.1023 1.1015 1.4212 1.4204 1.5426 1.0995 1.1141 1.1058 1.1071 1.1019 1.1045 1.1048 1.1037 1.4118 1.0962 1.4097 1.0944 1.4142 1.0956 1.416 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 7 7 13 2 8 2 2 7 3 3 6 5 5 6 4 4 7 2 2 2 15 15 21 8 8 16 5 5 5 13 13 24 1 1 3 9 9 9 26 26 27 10 10 10 29 29 30 11 11 18 11 11 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 10 10 13 23 23 9 12 7 8 8 6 9 9 6 11 11 7 14 14 15 21 22 21 22 22 16 17 17 13 24 25 24 25 25 3 12 12 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 111.9631 117.4979 128.9409 125.3689 119.0674 115.3395 105.894 119.0158 105.3111 128.9263 125.6683 125.8402 127.3725 106.7619 122.0638 117.0614 120.7287 110.0487 121.3189 128.632 112.3322 105.732 108.7689 110.6275 110.6768 108.5165 121.3915 119.4909 119.0517 112.8096 108.4013 111.5562 106.7038 107.5943 109.6394 121.4979 124.3145 114.1848 111.3971 112.0226 109.6594 107.5825 108.3479 107.6853 111.2032 109.7501 110.6953 107.971 108.721 108.4143 120.4193 119.7593 119.801 120.4539 118.2923 121.2472 120.1678 119.7669 120.0639 120.2127 119.8244 119.9627 119.6913 120.1342 120.1739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 4 4 10 10 4 4 4 6 6 6 13 13 23 23 7 7 23 23 2 2 12 12 8 8 8 2 2 8 8 2 2 7 7 3 3 6 6 5 5 6 6 4 4 4 7 7 7 2 2 2 21 21 21 22 22 22 8 8 17 17 8 8 16 16 5 5 24 24 25 25 11 11 32 32 11 11 33 33 16 16 34 34 17 17 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 6 6 6 6 10 10 10 10 10 10 7 7 7 7 13 13 13 13 9 9 8 8 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 9 7 8 7 8 15 21 22 15 21 22 6 9 6 9 1 12 1 12 7 14 6 11 13 24 25 3 9 3 9 5 11 5 11 4 14 4 14 16 17 16 17 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 32 18 32 19 33 19 33 1 3 1 3 1 3 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 0.8707 167.759 0.0282 -176.552 -164.9783 18.4414 -89.4124 31.3442 147.7158 74.8941 -164.3493 -47.9777 -36.9133 145.1682 148.7943 -29.1242 -178.4002 1.0093 -3.9194 175.49 -1.4256 178.3561 6.2092 -178.1581 -74.309 167.7526 46.9373 -179.1529 -0.8803 -2.4274 175.8451 -147.139 37.3857 36.922 -138.5532 179.7094 -0.0518 1.4715 -178.2897 -148.2387 28.7819 27.4557 -155.5237 128.1172 -111.3208 8.1833 -52.1454 68.4166 -172.0793 -62.6458 177.9539 58.3227 179.4606 60.0603 -59.5709 59.1453 -60.255 -179.8862 177.1626 -1.1923 0.1292 -178.2256 -177.6269 1.4516 -0.5362 178.5423 -112.1839 68.4257 6.7461 -172.6442 124.3456 -55.0448 0.3757 -179.1939 178.7299 -0.8397 0.4394 -179.7538 -178.6116 1.1952 -0.4759 179.7952 179.0925 -0.6364 0.0698 179.7986 -179.7367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18669999999986 AuxInfo=1/0/N:15,14,10,20,18,19,16,17,12,9,11,13,7,8,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.2,20.1/rA:36O1NNN2N2C3C3C3C3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s2;s3s6;s5s6;s4s7;s2;s8;s5;s1s3s12;s9;s10;s11;s11;s16;s17;s18s19;s10;s10;s3;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.497241 0.000000 2.290768 3.529012 0.000000 5.832805 1.342941 3.608065 0.000000 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0.000000 6.912048 1.476931 5.009262 2.451660 4.436025 2.595157 3.679019 3.273915 3.579267 0.000000 5.525028 3.214520 4.426483 4.513534 2.408368 2.581862 3.822795 1.496432 4.777669 3.408639 0.000000 2.481338 4.098970 2.475196 4.767335 1.482890 2.830811 2.862684 2.421134 4.171134 5.026289 3.786744 0.000000 1.259650 4.425664 1.404317 4.748640 2.520330 3.136835 2.497961 3.145227 3.779641 5.657180 4.507135 1.542573 0.000000 5.304880 3.642279 3.223566 2.503353 5.715971 3.759347 2.643478 5.143406 1.501595 4.923814 6.229557 5.220187 4.511070 0.000000 7.211106 2.507990 5.558114 3.291738 4.690654 3.326403 4.332522 3.833339 4.288105 1.542045 4.169658 5.065598 5.966527 5.553947 0.000000 6.366999 3.268248 4.949390 4.424241 3.655566 3.047712 4.186629 2.544553 4.852103 3.377316 1.421217 4.924827 5.355410 6.228831 4.540556 0.000000 6.180498 4.466987 5.510925 5.817190 2.862824 3.831535 5.064491 2.519796 6.097774 4.395587 1.420351 4.318190 5.288061 7.559497 4.842075 2.449028 0.000000 7.612385 4.529608 6.319794 5.662072 4.815474 4.447679 5.592126 3.836801 6.195848 4.336542 2.458679 6.185169 6.667059 7.539176 5.456217 1.411849 2.825896 0.000000 7.458501 5.453279 6.768048 6.801713 4.244958 5.014348 6.274266 3.818634 7.209877 5.162707 2.456479 5.713334 6.613374 8.668114 5.702362 2.825141 1.409690 2.447225 0.000000 8.099089 5.483761 7.118389 6.740595 5.056852 5.267887 6.499916 4.337690 7.256691 5.141525 2.842153 6.520766 7.215410 8.664354 5.977027 2.449514 2.449744 1.414219 1.416005 0.000000 7.723481 2.068653 5.661681 2.501439 5.459055 3.403164 4.270603 4.250736 3.824374 1.102333 4.296697 6.000318 6.480278 4.972926 2.188772 3.960963 5.323965 4.766371 5.940953 5.702527 0.000000 7.108824 2.107500 5.354738 3.301621 4.275956 2.845889 4.135146 3.061544 4.299169 1.101516 2.719667 5.165145 5.883432 5.712537 2.188783 2.570065 3.583681 3.350771 4.172526 4.078082 1.788773 0.000000 2.506138 4.312998 1.024283 4.103582 4.030148 3.372852 2.104682 4.037905 2.830131 5.768833 5.264503 3.399755 2.062157 3.047437 6.407731 5.625490 6.388816 6.958595 7.588924 7.840987 6.299807 6.148815 0.000000 2.571696 5.152593 3.369014 5.839317 2.106495 3.905681 3.936563 3.302992 5.225373 5.978034 4.505854 1.099531 2.136236 6.189632 5.862173 5.751342 4.747725 6.917625 6.108845 7.074721 6.989459 6.062410 4.177746 0.000000 3.187805 3.688937 2.689851 4.248061 2.157332 2.675960 2.704119 2.683913 3.761734 4.542628 4.112379 1.114070 2.158617 4.802191 4.353122 5.198406 4.726965 6.505133 6.132752 6.904654 5.487213 4.878250 3.633421 1.809291 0.000000 4.932385 4.293571 3.183629 3.280529 5.832985 4.203765 2.954702 5.491841 2.165410 5.578563 6.739562 5.065327 4.280555 1.105754 5.976082 6.935120 7.989818 8.296955 9.194045 9.334432 5.748270 6.396855 2.942910 5.917539 4.592895 0.000000 5.384860 4.238603 3.383195 3.194225 6.091356 4.232981 3.059094 5.520922 2.174217 5.574447 6.511736 5.675397 4.741188 1.107113 6.396280 6.370305 7.877528 7.624995 8.920669 8.815236 5.584562 6.239049 2.925229 6.635781 5.450533 1.785497 0.000000 6.371777 3.934759 4.270193 2.592139 6.539418 4.395809 3.503802 5.849556 2.140618 4.997118 6.836718 6.102554 5.534015 1.101888 5.581270 6.727619 8.176598 7.974965 9.226450 9.142597 4.827889 5.886424 4.148070 7.084219 5.564195 1.789954 1.783550 0.000000 6.626383 2.810263 5.263708 3.783911 3.947558 3.152302 4.221403 3.323821 4.509011 2.197706 3.772651 4.316986 5.419483 5.843819 1.104523 4.476476 4.252528 5.436040 5.246417 5.771152 3.110887 2.542637 6.201327 4.995801 3.630010 6.130536 6.679756 6.049493 0.000000 8.254346 3.452600 6.638096 4.218046 5.542788 4.329094 5.404720 4.679464 5.318981 2.179440 4.744406 6.033331 7.014257 6.551923 1.104826 5.015078 5.220892 5.695393 5.869426 6.089038 2.526251 2.527825 7.491319 6.765954 5.348663 7.011887 7.382859 6.483939 1.787073 0.000000 7.273308 2.769009 5.564347 3.094812 5.201281 3.653152 4.341717 4.437563 4.043817 2.190645 5.026238 5.281957 6.053374 5.107814 1.103679 5.391738 5.795136 6.403466 6.739653 7.013569 2.536876 3.105355 6.338822 6.083324 4.408550 5.435701 6.057791 5.009796 1.794604 1.791399 0.000000 6.235205 2.771245 4.526242 3.690501 3.980281 2.734219 3.656226 2.764144 4.106213 3.152282 2.183585 5.029081 5.204046 5.389291 4.527697 1.096185 3.443615 2.175607 3.921116 3.440919 3.542759 2.614709 5.080187 5.975946 5.221126 6.189012 5.454156 5.846415 4.648993 5.107242 5.220144 0.000000 5.871048 4.889878 5.535207 6.216669 2.555565 4.103340 5.245420 2.697250 6.383760 4.877749 2.165300 3.890214 5.056048 7.824384 5.031199 3.431983 1.094374 3.919904 2.187557 3.449279 5.899198 4.215607 6.463871 4.100809 4.325983 8.113157 8.214462 8.490846 4.237384 5.444234 5.915647 4.336012 0.000000 8.353963 5.005354 6.919112 5.973445 5.767343 5.103503 6.141034 4.716499 6.567649 4.791942 3.448926 7.078866 7.420085 7.809147 6.050342 2.174757 3.921424 1.095600 3.441519 2.180084 4.990658 3.867089 7.454700 7.868293 7.371390 8.662182 7.801197 8.162279 6.194195 6.233718 6.947652 2.500615 5.015314 0.000000 8.109128 6.435799 7.638898 7.804085 4.910186 5.964940 7.219486 4.691906 8.203544 6.071265 3.447183 6.338424 7.338603 9.670233 6.436094 3.920760 2.173451 3.440608 1.095620 2.180621 6.869799 5.088769 8.481453 6.575726 6.782095 10.146022 9.949253 10.240826 5.892126 6.507692 7.486924 5.016716 2.522396 4.348023 0.000000 9.134097 6.480529 8.183507 7.708122 6.124432 6.339965 7.564373 5.433340 8.275174 6.038406 3.937898 7.596010 8.283586 9.662818 6.863555 3.442487 3.442519 2.180958 2.182993 1.095745 6.500290 4.950308 8.877885 8.113843 7.990502 10.369666 9.779530 10.104993 6.706137 6.856027 7.920117 4.345498 4.357724 2.513193 2.513949 0.000000 0.4734217 0.2710422 0.2072098 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10520 LenP2D= 34218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.14D-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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -873.881482824670 -873.607815824970 0.273666999700 -873.974151609559 -0.366335784589 -874.153007441150 -0.178855831591 -874.211370762319 -0.058363321170 -874.233492393689 -0.022121631370 -874.236065070714 -0.002572677025 -874.236473043624 -0.000407972910 -874.236504210647 -0.000031167023 -874.236507741830 -0.000003531183 -874.236526060899 -0.000018319069 -874.236526253019 -0.000000192120 -874.236526411450 -0.000000158431 -874.236526676764 -0.000000265314 -874.236526703458 -0.000000026694 -874.236526706067 -0.000000002609 -874.236526706251 -0.000000000184 -874.236526706264 -0.000000000013 -874.236526706268 -0.000000000004 -874.236526706 19 8.716285621639e+02 -5.111596941595e+03 1.827764403981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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. -6.18566309e-01 -1.79455598e+00 -1.70829254e-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 8 7 7 7 7 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 0.025671254 0.033284032 0.019592972 -0.035292256 -0.008033875 -0.004631248 0.002655618 -0.007403159 0.007175679 0.002195853 -0.012550549 0.001562416 -0.009910163 0.026741858 -0.008652953 -0.017876168 0.003567513 -0.012021981 0.015689667 0.000060148 0.004694102 -0.005711506 -0.013733258 0.001849775 0.037165492 -0.008850353 0.006178334 -0.007454094 -0.017169757 0.003419966 0.014908225 0.003686015 -0.002652076 -0.003069930 0.005061482 -0.006636369 0.000627078 -0.007541220 -0.019036239 0.012114268 -0.000062835 0.002990561 0.001816785 -0.009924777 -0.003260582 0.002167270 0.001992003 0.012667964 -0.008921006 0.004463695 -0.012213857 -0.004454059 0.002257950 0.010911431 -0.006672984 -0.002333638 -0.009576690 -0.012812584 -0.001870115 0.003765967 -0.009666502 0.008044178 -0.003074784 -0.008601355 0.004534455 -0.003928327 0.005005310 0.005379005 0.006024880 0.001755920 0.004380111 0.003161025 0.001984085 -0.011277668 -0.003856649 0.008354202 0.001183907 -0.002861154 0.005558290 0.000943280 0.007891261 -0.002680928 -0.003227294 -0.000316529 0.004198466 -0.002576188 -0.000750719 -0.007298166 0.000584528 -0.002216482 0.002811696 -0.000896327 0.003097893 0.005251905 0.002099553 0.002789106 0.003344930 -0.000271681 -0.004802983 -0.002154347 0.001680033 0.005985040 -0.004198342 -0.001682605 -0.004756686 -0.006501923 -0.000538447 0.001487933 0.037165492 0.009821250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -874.274963115026 -874.274989780304 -0.000026665279 -874.275056464513 -0.000066684209 -874.275054540072 0.000001924441 -874.275057177147 -0.000002637075 -874.275057135269 0.000000041878 -874.275057210698 -0.000000075429 -874.275057215002 -0.000000004304 -874.275057215245 -0.000000000243 -874.275057215296 -0.000000000051 -874.275057215259 0.000000000036 -874.275057215 11 8.700358841371e+02 -5.057361436439e+03 1.801664664875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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. (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 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 -18.746405 -14.085415 -14.051545 -14.034201 -14.004966 -10.013769 -9.966775 -9.961151 -9.959145 -9.949175 -9.945420 -9.935511 -9.927726 -9.918018 -9.917933 -9.917006 -9.915211 -9.912280 -9.908976 -9.901017 -0.976419 -0.960634 -0.876302 -0.853290 -0.790566 -0.784979 -0.737810 -0.705637 -0.697489 -0.684695 -0.661146 -0.652433 -0.614734 -0.582339 -0.558272 -0.556424 -0.553266 -0.530247 -0.502188 -0.488429 -0.471374 -0.452170 -0.443829 -0.427884 -0.422503 -0.413346 -0.409509 -0.402995 -0.394861 -0.384852 -0.381686 -0.372620 -0.370337 -0.358821 -0.355222 -0.348922 -0.346344 -0.345307 -0.333496 -0.321440 -0.314973 -0.309550 -0.295228 -0.279897 -0.255134 -0.236625 -0.234467 -0.231737 -0.212432 -0.206006 -0.200347 -0.092636 -0.050542 -0.046373 -0.041513 -0.005060 0.029709 0.047574 0.080731 0.082022 0.086009 0.094043 0.097113 0.102466 0.106938 0.121381 0.127204 0.128436 0.130973 0.138347 0.143885 0.148965 0.151583 0.153232 0.155590 0.163824 0.168605 0.171369 0.177412 0.185169 0.185788 0.200667 0.203078 0.214877 0.217634 0.223168 0.228913 0.239558 0.243589 0.248415 0.255178 0.261240 0.262227 0.268782 0.272715 0.276747 0.287292 0.292915 0.304790 0.308980 0.314675 0.326891 0.333312 0.339213 0.342022 0.348300 0.357214 0.359481 0.369393 0.371333 0.374155 0.375522 0.386229 0.394131 0.396763 0.401981 0.407958 0.418346 0.424685 0.430204 0.439499 0.448430 0.467181 0.480667 0.486726 0.498285 0.503578 0.511027 0.517845 0.523105 0.529102 0.545467 0.558385 0.573106 0.587512 0.591636 0.602224 0.617487 0.629392 0.629960 0.643111 0.663575 0.671185 0.690242 0.703591 0.718058 0.723019 0.732442 0.758410 0.780714 0.803162 0.827036 0.845677 0.852543 0.868182 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0.90861 0.82990 0.83260 1.09032 0.89807 0.01844 0.25752 0.25374 1.15986 0.83019 0.88769 0.80129 0.95114 1.02870 0.89726 0.06277 0.22929 0.18439 1.17424 0.81388 0.74672 0.37751 0.90374 0.83153 0.87987 -0.05418 -0.06843 0.16304 1.17424 0.81397 0.74743 0.39618 0.88174 0.84999 0.88747 0.02874 -0.00899 0.20005 1.17440 0.81376 0.76667 0.39912 0.91130 0.83467 0.82344 -0.00575 0.15077 0.14772 1.17433 0.81403 0.76057 0.33787 0.88358 0.85041 0.85139 -0.05099 0.10608 0.18069 1.17430 0.81422 0.73734 0.63574 0.83726 0.89337 0.91078 0.11765 0.14579 0.08837 1.17436 0.81382 0.75190 0.45800 0.89104 0.80812 0.90187 -0.09649 0.16769 -0.21713 1.17428 0.81415 0.73445 0.68314 0.79794 0.96196 0.90459 0.06680 0.24388 0.18053 1.17460 0.81406 0.79389 0.26019 0.81188 0.81890 0.83101 0.14041 0.08170 0.17474 1.17416 0.81435 0.72269 0.71677 0.88166 0.94290 0.91835 0.16934 0.25077 0.19792 1.17424 0.81437 0.72662 0.68391 0.93178 0.92041 0.85906 0.22358 0.20772 0.12138 1.17438 0.81397 0.75102 0.56833 0.92438 0.78637 0.90172 0.10573 0.23999 0.11959 1.17440 0.81398 0.75461 0.56720 0.91097 0.76685 0.92747 0.04922 0.19739 0.22280 1.17441 0.81414 0.75478 0.52368 0.90685 0.78302 0.91676 -0.00326 0.21109 0.15441 1.17441 0.81413 0.75481 0.53373 0.92076 0.78289 0.90161 0.07499 0.23089 0.04134 1.17443 0.81415 0.75678 0.53880 0.93093 0.77348 0.89246 0.13993 0.20192 0.01451 0.51103 0.24631 0.51290 0.23471 0.48849 0.18337 0.51162 0.22441 0.50539 0.26311 0.50698 0.25597 0.50739 0.25868 0.50583 0.23656 0.50974 0.26459 0.50853 0.26805 0.50856 0.25505 0.51527 0.22533 0.51119 0.21651 0.51571 0.25273 0.51552 0.25424 0.51554 0.25256 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 O N N N N 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 -0.223449 -0.203802 -0.359964 -0.079233 -0.032587 0.232073 0.029168 -0.016095 0.092035 -0.354828 0.346820 -0.561718 0.098642 -0.788929 -0.663064 -0.385498 -0.384891 -0.235872 -0.229549 -0.237386 0.242657 0.252396 0.328138 0.263968 0.231501 0.237054 0.233930 0.257611 0.225663 0.223417 0.236386 0.259399 0.272298 0.231559 0.230243 0.231907 0.00000 -8.46530478e-01 -1.64290918e+00 4.54249105e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1517 -4.1759 1.1546 4.8374 -106.5679 -132.5888 -111.1875 -9.0564 5.0374 5.3804 10.2135 -15.8075 5.5939 -9.0564 5.0374 5.3804 -40.9299 -7.0875 7.7309 -45.3897 -15.7193 40.4010 2.6139 16.3362 1.6381 17.9374 -4042.7005 -2272.5356 -927.6294 -125.3854 84.6297 99.9344 278.9796 -19.1378 197.0333 -1205.3558 -809.7172 -528.5982 82.3336 58.8435 49.1051 0 -874.2750572 6.833E-9 2.304E-5 7.5935136,-11.7524551,4.1589415,-6.7332393,3.7451559,4.0001707 C01 [X(C15H16N4O1)] -0.8465305 -1.6429092 0.4542491 @ -0.000010412 -0.000016357 0.000002402 -0.000027941 -0.000039217 0.000004791 -0.000018235 -0.000039706 0.000036849 0.000055279 0.000038035 0.000012720 0.000024430 0.000034980 -0.000037806 0.000065408 0.000032025 -0.000056380 -0.000023048 0.000062913 -0.000017504 -0.000052029 -0.000053185 0.000054275 -0.000051798 -0.000071541 0.000027802 0.000010665 0.000031126 -0.000040276 0.000043122 -0.000005036 0.000017297 -0.000017344 -0.000005945 0.000013305 0.000005418 0.000044534 -0.000023396 0.000002561 0.000017702 0.000004684 -0.000002002 -0.000000854 0.000015863 -0.000007759 -0.000002780 -0.000003329 -0.000037869 0.000010876 -0.000010971 0.000000502 -0.000000431 -0.000001818 0.000017415 0.000001392 -0.000016060 0.000000156 -0.000004042 0.000010999 -0.000018266 -0.000013839 0.000016200 0.000007270 -0.000000407 0.000016867 0.000015870 -0.000011363 -0.000016062 0.000002603 -0.000000608 -0.000003551 0.000001163 -0.000001512 -0.000002822 0.000001612 -0.000001704 -0.000002568 -0.000001339 0.000001418 0.000000877 0.000006071 0.000002401 0.000000991 0.000000121 0.000002140 -0.000000821 0.000005544 -0.000002670 -0.000002183 0.000001357 0.000003705 0.000004556 0.000000161 -0.000004469 -0.000003632 0.000007871 -0.000003748 -0.000000507 -0.000002259 0.000000219 -0.000000534 -0.000002977 -0.000003357 0.000000572 -0.000001318 -0.000000697 -0.000000830 252.18669999999986 AuxInfo=1/0/N:15,14,10,20,18,19,16,17,12,9,11,13,7,8,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.2,20.1/rA:36O1NNN2N2C3C3C3C3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s2;s3s6;s5s6;s4s7;s2;s8;s5;s1s3s12;s9;s10;s11;s11;s16;s17;s18s19;s10;s10;s3;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000033474 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18669999999986 0 1 AuxInfo=1/0/N:15,14,10,20,18,19,16,17,12,9,11,13,7,8,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.2,20.1/rA:36O1NNN2N2C3C3C3C3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s2;s3s6;s5s6;s4s7;s2;s8;s5;s1s3s12;s9;s10;s11;s11;s16;s17;s18s19;s10;s10;s3;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7094.inp" -scrdir="/scratch/" chk=000033474-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 000033474 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 16 14 14 14 14 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 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000053 0.111851 0.028813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.114339e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.3858294256 232 544 232 71 71 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 36 36 36 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 0 252.18669999999986 AuxInfo=1/0/N:15,14,10,20,18,19,16,17,12,9,11,13,7,8,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.2,20.1/rA:36O1NNN2N2C3C3C3C3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s2;s3s6;s5s6;s4s7;s2;s8;s5;s1s3s12;s9;s10;s11;s11;s16;s17;s18s19;s10;s10;s3;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.661325 0.000000 2.325351 3.609422 0.000000 5.904377 1.390354 3.656705 0.000000 3.466984 3.720277 3.077792 4.726934 0.000000 4.370084 1.398783 2.517169 2.311802 2.450111 0.000000 3.634682 2.240938 1.407141 2.295140 3.090877 1.419948 0.000000 4.267887 2.592313 3.104241 3.744720 1.325298 1.473972 2.574806 0.000000 4.821092 2.202355 2.544528 1.369172 4.429844 2.288640 1.431505 3.719535 0.000000 6.912048 1.476930 5.009262 2.451659 4.436025 2.595156 3.679018 3.273915 3.579267 0.000000 5.525029 3.214520 4.426483 4.513534 2.408368 2.581862 3.822795 1.496433 4.777670 3.408639 0.000000 2.481338 4.098970 2.475196 4.767335 1.482890 2.830812 2.862684 2.421133 4.171134 5.026289 3.786744 0.000000 1.259649 4.425665 1.404318 4.748640 2.520330 3.136835 2.497961 3.145227 3.779641 5.657180 4.507136 1.542574 0.000000 5.304880 3.642279 3.223566 2.503354 5.715972 3.759347 2.643478 5.143406 1.501594 4.923814 6.229557 5.220187 4.511071 0.000000 7.211106 2.507990 5.558114 3.291737 4.690654 3.326403 4.332522 3.833339 4.288105 1.542045 4.169658 5.065597 5.966527 5.553947 0.000000 6.366999 3.268248 4.949390 4.424241 3.655566 3.047712 4.186630 2.544553 4.852104 3.377317 1.421217 4.924827 5.355410 6.228831 4.540556 0.000000 6.180498 4.466987 5.510924 5.817189 2.862824 3.831535 5.064491 2.519796 6.097774 4.395587 1.420350 4.318189 5.288061 7.559496 4.842074 2.449028 0.000000 7.612384 4.529608 6.319794 5.662072 4.815474 4.447679 5.592126 3.836801 6.195848 4.336543 2.458678 6.185168 6.667059 7.539176 5.456217 1.411849 2.825896 0.000000 7.458502 5.453279 6.768048 6.801713 4.244958 5.014349 6.274267 3.818634 7.209877 5.162707 2.456479 5.713334 6.613375 8.668114 5.702361 2.825141 1.409690 2.447225 0.000000 8.099089 5.483761 7.118389 6.740595 5.056851 5.267888 6.499916 4.337690 7.256691 5.141525 2.842153 6.520766 7.215410 8.664354 5.977027 2.449514 2.449744 1.414219 1.416006 0.000000 7.723481 2.068653 5.661682 2.501439 5.459055 3.403165 4.270604 4.250736 3.824375 1.102334 4.296697 6.000318 6.480278 4.972927 2.188772 3.960963 5.323965 4.766371 5.940953 5.702526 0.000000 7.108823 2.107499 5.354737 3.301621 4.275956 2.845889 4.135145 3.061544 4.299169 1.101516 2.719667 5.165144 5.883432 5.712537 2.188783 2.570064 3.583680 3.350770 4.172526 4.078081 1.788772 0.000000 2.506138 4.312998 1.024283 4.103582 4.030149 3.372852 2.104682 4.037905 2.830131 5.768833 5.264504 3.399755 2.062157 3.047437 6.407731 5.625490 6.388816 6.958594 7.588924 7.840987 6.299807 6.148814 0.000000 2.571697 5.152593 3.369015 5.839317 2.106496 3.905682 3.936563 3.302992 5.225374 5.978034 4.505855 1.099531 2.136237 6.189632 5.862173 5.751342 4.747725 6.917625 6.108845 7.074722 6.989460 6.062411 4.177747 0.000000 3.187805 3.688937 2.689851 4.248061 2.157332 2.675961 2.704119 2.683913 3.761734 4.542628 4.112380 1.114070 2.158617 4.802191 4.353121 5.198407 4.726965 6.505133 6.132752 6.904654 5.487213 4.878250 3.633421 1.809291 0.000000 4.932384 4.293571 3.183628 3.280529 5.832985 4.203765 2.954701 5.491841 2.165410 5.578563 6.739562 5.065327 4.280554 1.105754 5.976082 6.935120 7.989818 8.296955 9.194045 9.334432 5.748270 6.396854 2.942910 5.917540 4.592895 0.000000 5.384859 4.238603 3.383194 3.194225 6.091356 4.232980 3.059094 5.520921 2.174217 5.574447 6.511736 5.675396 4.741187 1.107113 6.396280 6.370305 7.877528 7.624995 8.920669 8.815237 5.584563 6.239048 2.925229 6.635781 5.450533 1.785497 0.000000 6.371776 3.934759 4.270192 2.592139 6.539417 4.395808 3.503801 5.849555 2.140617 4.997118 6.836718 6.102553 5.534015 1.101887 5.581270 6.727619 8.176597 7.974965 9.226450 9.142597 4.827889 5.886423 4.148070 7.084219 5.564195 1.789953 1.783549 0.000000 6.626383 2.810263 5.263709 3.783911 3.947559 3.152302 4.221403 3.323820 4.509011 2.197706 3.772651 4.316985 5.419483 5.843820 1.104523 4.476476 4.252527 5.436039 5.246416 5.771152 3.110888 2.542637 6.201328 4.995801 3.630011 6.130536 6.679756 6.049492 0.000000 8.254346 3.452600 6.638095 4.218045 5.542788 4.329094 5.404719 4.679464 5.318981 2.179440 4.744406 6.033330 7.014257 6.551922 1.104826 5.015077 5.220891 5.695393 5.869425 6.089037 2.526250 2.527824 7.491318 6.765954 5.348663 7.011886 7.382859 6.483939 1.787073 0.000000 7.273308 2.769008 5.564347 3.094811 5.201281 3.653152 4.341717 4.437563 4.043817 2.190644 5.026238 5.281957 6.053375 5.107814 1.103679 5.391737 5.795135 6.403466 6.739653 7.013568 2.536876 3.105354 6.338822 6.083324 4.408550 5.435701 6.057791 5.009796 1.794605 1.791399 0.000000 6.235205 2.771245 4.526242 3.690502 3.980281 2.734219 3.656226 2.764144 4.106214 3.152283 2.183586 5.029081 5.204047 5.389291 4.527697 1.096185 3.443615 2.175607 3.921117 3.440919 3.542760 2.614708 5.080187 5.975947 5.221126 6.189012 5.454156 5.846414 4.648993 5.107241 5.220143 0.000000 5.871049 4.889878 5.535207 6.216669 2.555566 4.103341 5.245421 2.697250 6.383761 4.877749 2.165301 3.890214 5.056049 7.824384 5.031199 3.431983 1.094375 3.919904 2.187557 3.449279 5.899198 4.215607 6.463871 4.100809 4.325984 8.113157 8.214462 8.490846 4.237384 5.444234 5.915647 4.336013 0.000000 8.353962 5.005353 6.919112 5.973445 5.767342 5.103502 6.141034 4.716498 6.567649 4.791942 3.448925 7.078865 7.420085 7.809147 6.050342 2.174756 3.921424 1.095600 3.441519 2.180084 4.990658 3.867089 7.454700 7.868293 7.371390 8.662182 7.801197 8.162278 6.194194 6.233718 6.947651 2.500614 5.015313 0.000000 8.109128 6.435798 7.638898 7.804084 4.910185 5.964940 7.219486 4.691906 8.203544 6.071265 3.447182 6.338424 7.338603 9.670233 6.436093 3.920760 2.173451 3.440608 1.095620 2.180621 6.869799 5.088769 8.481452 6.575726 6.782095 10.146021 9.949252 10.240826 5.892125 6.507692 7.486923 5.016716 2.522396 4.348022 0.000000 9.134098 6.480530 8.183507 7.708122 6.124432 6.339965 7.564374 5.433341 8.275175 6.038407 3.937898 7.596010 8.283587 9.662819 6.863555 3.442488 3.442520 2.180959 2.182994 1.095745 6.500290 4.950309 8.877886 8.113843 7.990502 10.369666 9.779531 10.104993 6.706137 6.856027 7.920117 4.345498 4.357725 2.513194 2.513948 0.000000 C15H16N4O 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 0 252.18669999999986 AuxInfo=1/0/N:15,14,10,20,18,19,16,17,12,9,11,13,7,8,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.2,20.1/rA:36O1NNN2N2C3C3C3C3CC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;;s2;s3s6;s5s6;s4s7;s2;s8;s5;s1s3s12;s9;s10;s11;s11;s16;s17;s18s19;s10;s10;s3;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4734217 0.2710422 0.2072098 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= 11628 NPrTT= 59808 LenC2= 10520 LenP2D= 34218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.14D-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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -873.943979811908 -873.481644207388 0.462335604520 -874.002322630646 -0.520678423258 -874.248832396528 -0.246509765882 -874.248030303546 0.000802092982 -874.273494347173 -0.025464043627 -874.274784136465 -0.001289789292 -874.274907951126 -0.000123814661 -874.274946826359 -0.000038875233 -874.274954704534 -0.000007878175 -874.274957474114 -0.000002769580 -874.275055632783 -0.000098158670 -874.275055426332 0.000000206451 -874.275055968703 -0.000000542371 -874.275056091153 -0.000000122450 -874.275056134015 -0.000000042863 -874.275056138411 -0.000000004396 -874.275056138570 -0.000000000159 -874.275056138630 -0.000000000060 -874.275056138638 -0.000000000008 -874.275056139 20 8.700357344452e+02 -5.057361085442e+03 1.801664465433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605134. 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 5.13D+02 8.71D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.34D+02 2.31D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 7.37D-01 6.99D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 3.68D-04 1.32D-03. 81 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 7.45D-08 2.15D-05. 10 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 9.22D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.75D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 526 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.456 -9.696 196.832 4.987 22.724 138.924 447.934 -39.392 428.041 13.863 83.521 258.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3250.500S Tue May 2 17:37:18 2017 -18.74641 -14.08542 -14.05155 -14.03420 -14.00497 -10.01378 -9.96678 -9.96115 -9.95914 -9.94917 -9.94543 -9.93551 -9.92773 -9.91802 -9.91794 -9.91701 -9.91521 -9.91228 -9.90897 -9.90101 -0.97642 -0.96064 -0.87630 -0.85329 -0.79057 -0.78498 -0.73781 -0.70564 -0.69749 -0.68470 -0.66115 -0.65243 -0.61473 -0.58234 -0.55827 -0.55643 -0.55327 -0.53025 -0.50219 -0.48843 -0.47137 -0.45217 -0.44383 -0.42789 -0.42250 -0.41335 -0.40950 -0.40300 -0.39486 -0.38485 -0.38169 -0.37262 -0.37034 -0.35882 -0.35522 -0.34892 -0.34634 -0.34531 -0.33350 -0.32144 -0.31498 -0.30955 -0.29523 -0.27990 -0.25513 -0.23662 -0.23447 -0.23174 -0.21244 -0.20601 -0.20035 -0.09264 -0.05054 -0.04638 -0.04152 -0.00506 0.02971 0.04757 0.08073 0.08202 0.08601 0.09404 0.09712 0.10246 0.10693 0.12138 0.12720 0.12844 0.13097 0.13834 0.14388 0.14897 0.15159 0.15323 0.15559 0.16382 0.16861 0.17137 0.17741 0.18517 0.18579 0.20067 0.20306 0.21487 0.21764 0.22316 0.22892 0.23955 0.24358 0.24842 0.25518 0.26124 0.26223 0.26877 0.27273 0.27674 0.28729 0.29293 0.30477 0.30897 0.31464 0.32688 0.33333 0.33919 0.34200 0.34830 0.35720 0.35945 0.36938 0.37132 0.37413 0.37551 0.38617 0.39412 0.39676 0.40197 0.40795 0.41833 0.42467 0.43024 0.43949 0.44844 0.46716 0.48066 0.48673 0.49828 0.50359 0.51103 0.51784 0.52311 0.52910 0.54546 0.55838 0.57309 0.58751 0.59162 0.60224 0.61748 0.62939 0.62995 0.64311 0.66360 0.67122 0.69027 0.70359 0.71807 0.72302 0.73244 0.75843 0.78070 0.80317 0.82703 0.84567 0.85254 0.86818 0.89032 0.89737 0.90088 0.91472 0.93282 0.93743 0.95170 0.96523 0.97588 0.99184 1.00696 1.03608 1.04399 1.06304 1.06637 1.08028 1.09574 1.09884 1.10969 1.11729 1.12348 1.13964 1.17503 1.17759 1.20495 1.23308 1.26325 1.28134 1.29779 1.31135 1.34560 1.44042 1.45550 1.48594 1.51143 1.54717 1.65365 22.28985 22.42396 22.44787 22.51639 22.54209 22.54880 22.58041 22.59505 22.61681 22.62682 22.64928 22.67626 22.69585 22.74264 22.76912 31.47668 31.48959 31.53316 31.55503 41.53774 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 O N N N N 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 -0.223432 -0.203882 -0.360071 -0.079217 -0.032487 0.232128 0.029198 -0.016310 0.091997 -0.354671 0.346825 -0.561728 0.098655 -0.788877 -0.663024 -0.385391 -0.384971 -0.235984 -0.229499 -0.237356 0.242614 0.252370 0.328166 0.263968 0.231515 0.237044 0.233918 0.257601 0.225645 0.223404 0.236372 0.259403 0.272343 0.231603 0.230229 0.231903 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N N C C C C C C C C C C C C C C C -0.223432 -0.203882 -0.031905 -0.079217 -0.032487 0.232128 0.029198 -0.016310 0.091997 0.140313 0.346825 -0.066245 0.098655 -0.060315 0.022398 -0.125988 -0.112628 -0.004381 0.000730 -0.005453 0.00000 6.37636114e-01 -1.78980330e+00 1.08349271e-01 2.55455736e+02 -9.69557988e+00 1.96831867e+02 4.98721345e+00 2.27239073e+01 1.38923982e+02 -19.4946 -8.3129 -0.0004 -0.0004 0.0005 5.4221 8.1020 46.4737 62.6592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.5084 46.4363 62.6518 64.2655 84.6479 109.1417 116.4041 133.7866 159.8876 195.2592 206.3961 239.2422 255.5764 280.0033 299.4925 330.6522 354.1475 383.1454 394.2357 405.5023 431.6813 448.9722 493.4963 528.9983 568.6811 593.5287 613.6706 624.8127 635.3493 652.3995 659.9213 676.1893 700.4137 715.0086 749.5957 784.0890 792.2788 850.1345 861.5419 893.3150 933.1427 938.3755 961.7452 982.3769 986.4457 989.3768 996.1980 1001.8174 1008.9408 1029.5757 1046.1149 1053.3859 1084.2418 1086.1936 1133.8539 1169.8807 1173.4309 1187.9458 1200.1765 1237.0438 1269.9325 1305.9140 1311.1041 1320.8743 1328.2934 1347.5035 1357.0126 1381.5313 1385.0140 1387.1419 1401.3810 1432.1378 1437.0207 1453.3315 1467.5050 1468.1859 1471.4527 1476.1834 1482.9350 1484.0079 1514.8907 1528.9308 1552.4939 1586.9524 1610.1815 1643.3863 2924.8093 2977.2510 2989.7618 3039.6430 3052.5830 3083.9665 3092.7034 3105.4233 3107.0875 3113.3958 3125.3032 3133.5222 3145.8283 3158.8806 3170.0928 3516.2991 2.4973 3.9060 3.9239 6.4086 3.7381 1.5049 2.4783 3.2357 3.9722 1.6170 2.2615 4.8549 2.4300 3.6689 3.6445 5.8339 3.9849 6.0376 4.4455 2.8785 4.6433 4.6837 3.2624 3.4270 3.5624 2.7435 5.6220 3.7634 5.7401 4.5585 3.9420 3.1777 2.0456 3.8021 4.1080 2.1892 1.2567 5.2582 1.2487 4.4032 2.8390 1.5037 4.9639 1.8344 1.4323 5.1257 2.3482 1.3499 3.7874 2.0882 1.4720 2.5094 1.6477 1.9618 3.2595 1.8230 1.0753 1.1411 1.9509 2.3625 3.5126 1.8201 1.5391 1.3941 2.7546 1.8617 1.7862 6.4466 1.6889 1.3542 1.2298 2.5945 3.0925 1.1202 1.0784 1.0419 1.1094 1.2023 1.0687 2.2078 6.7945 6.9773 8.0771 6.2884 6.0588 6.3883 1.0683 1.0392 1.0352 1.0601 1.0971 1.1008 1.0995 1.0972 1.0927 1.1048 1.0853 1.0883 1.0930 1.0963 1.1000 1.0760 0.0004 0.0050 0.0091 0.0156 0.0158 0.0106 0.0198 0.0341 0.0598 0.0363 0.0568 0.1637 0.0935 0.1695 0.1926 0.3758 0.2945 0.5222 0.4071 0.2789 0.5098 0.5563 0.4681 0.5650 0.6788 0.5694 1.2474 0.8656 1.3652 1.1431 1.0115 0.8560 0.5913 1.1453 1.3600 0.7930 0.4648 2.2390 0.5461 2.0703 1.4565 0.7801 2.7052 1.0431 0.8212 2.9562 1.3730 0.7982 2.2716 1.3042 0.9491 1.6406 1.1413 1.3637 2.4690 1.4700 0.8723 0.9488 1.6557 2.1301 3.3376 1.8288 1.5588 1.4331 2.8635 1.9917 1.9380 7.2495 1.9088 1.5352 1.4230 3.1353 3.7626 1.3941 1.3684 1.3233 1.4152 1.5436 1.3847 2.8647 9.1869 9.6097 11.4701 9.3307 9.2552 10.1651 5.3846 5.4275 5.4522 5.7709 6.0232 6.1685 6.1963 6.2339 6.2155 6.3094 6.2455 6.2960 6.3731 6.4453 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