Gaussian 09 GINC-KIMIK2025 CBGUSER 000148507 EM64L-G09RevD.01 23-Jul-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 224.17329999999987 0 1 AuxInfo=1/0/N:14,15,17,10,11,16,9,13,18,6,5,7,12,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s5;s6;s7;s1s8;s3s9;s10;s11s14;s12;s16;s1s17;s2;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22871.inp" -scrdir="/scratch/" chk=000148507.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 000148507 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 12 18 4 7 19 8 13 5 8 6 9 7 10 11 12 13 20 14 21 15 22 16 23 15 24 25 17 26 18 27 28 1.3606 1.3589 1.3735 1.3752 1.0105 1.353 1.3522 1.3944 1.3888 1.4308 1.4038 1.3956 1.4108 1.3997 1.4314 1.3884 1.084 1.3995 1.0864 1.3974 1.0849 1.3785 1.0859 1.3928 1.0867 1.087 1.4153 1.081 1.3754 1.0804 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 7 8 2 2 5 4 4 6 5 5 7 2 2 6 3 3 4 5 5 13 6 6 14 7 7 15 1 1 8 3 3 9 10 10 15 11 11 14 12 12 17 16 16 18 1 1 17 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 7 19 19 13 5 8 8 6 9 9 7 10 10 6 11 11 4 12 12 13 20 20 14 21 21 15 22 22 8 16 16 9 23 23 15 24 24 14 25 25 17 26 26 18 27 27 17 28 28 106.7797 110.7411 124.9329 124.3261 118.7825 107.3746 130.482 122.1434 107.2972 118.4201 134.2827 107.3581 134.0843 118.5576 107.2291 130.0407 122.7302 119.2606 118.2001 122.5393 116.3119 122.3204 121.3677 119.3587 120.7704 119.8709 117.6339 121.4204 120.9457 115.5505 110.2806 134.1688 125.0815 114.7374 120.1811 120.7315 119.5401 119.7284 120.988 119.4255 119.5864 106.2496 126.5673 127.1831 106.1229 127.6012 126.2759 110.5672 115.6137 133.8191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 7 7 19 19 4 4 19 19 13 13 8 8 2 2 8 8 2 2 5 5 4 4 9 9 4 4 6 6 5 5 10 10 5 5 7 7 2 2 6 6 3 3 4 4 5 5 20 20 6 6 21 21 7 7 22 22 1 1 8 8 10 10 24 24 12 12 26 26 16 16 27 27 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 12 12 18 18 4 4 4 4 7 7 7 7 8 8 13 13 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 8 16 17 28 5 8 5 8 6 11 6 11 4 12 9 23 6 9 6 9 3 12 3 12 7 10 7 10 13 20 13 20 2 11 2 11 14 21 14 21 15 22 15 22 1 16 1 16 3 23 3 23 15 24 15 24 14 25 14 25 17 26 17 26 11 25 11 25 18 27 18 27 1 28 1 28 -179.9638 -0.0073 0.0133 179.9985 -0.0434 179.9867 179.9786 0.0087 0.0282 -179.9824 -179.9937 -0.0043 -0.0103 179.9299 0.0224 179.9988 0.0407 -179.9636 -179.9864 0.0093 179.961 0.0235 -0.005 -179.9425 -0.024 179.9741 179.9812 -0.0206 0.0014 -179.999 179.9957 -0.0047 -0.002 -179.9923 179.9996 0.0092 179.9977 0.0071 -0.0043 -179.9949 179.9937 0.0106 -0.0184 179.9986 -179.9932 0.0637 -0.0551 -179.9982 -0.0176 -179.9928 179.9827 0.0076 0.0093 -179.9967 180.0 -0.0061 0.0231 -179.99 -179.9938 -0.0069 -0.0012 -179.9773 179.9441 -0.032 -0.0191 179.9939 179.9869 0.0 0.009 -179.9881 179.9849 -0.0123 -0.014 -179.9955 179.9833 0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7461 LenP2D= 25176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.68D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01674 0.01884 0.01957 0.01994 0.02003 0.02017 0.02031 0.02041 0.02046 0.02090 0.02092 0.02096 0.02108 0.02122 0.02133 0.02141 0.02147 0.02158 0.02160 0.02214 0.02215 0.02266 0.02296 0.02301 0.02374 0.13428 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16031 0.16209 0.21933 0.22113 0.22444 0.22625 0.23502 0.24014 0.24547 0.24669 0.24999 0.25027 0.26152 0.29934 0.34790 0.35161 0.35219 0.35250 0.35324 0.35425 0.35528 0.35929 0.35969 0.36111 0.38405 0.38687 0.41206 0.41326 0.42595 0.43104 0.44118 0.44490 0.44753 0.45680 0.45922 0.46000 0.46694 0.46751 0.47765 0.49300 0.50328 0.51717 0.53065 0.53835 0.54048 RFO step: Lambda=-1.61446235D-05. 1 2 3 0.00143324 0.00000225 0.00000000 0.00000138 0.00000049 0.00000049 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 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 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 2.68635 2.66137 2.64283 2.65403 1.92575 2.59284 2.58398 2.71810 2.68752 2.75537 2.67056 2.72243 2.67373 2.66753 2.75450 2.67356 2.06810 2.66492 2.07049 2.66686 2.06985 2.62710 2.07014 2.69294 2.06988 2.07107 2.72953 2.05372 2.61893 2.05675 2.05288 1.86181 1.90732 2.15273 2.22313 2.07551 1.89887 2.27925 2.10507 1.86224 2.06356 2.35738 1.86269 2.33491 2.08558 1.89366 2.26266 2.12687 2.09799 2.03778 2.14741 2.05238 2.12836 2.10245 2.07565 2.10646 2.10108 2.05097 2.12200 2.11022 2.05664 1.90291 2.32364 2.17187 2.00922 2.10210 2.10820 2.09261 2.08238 2.11911 2.08218 2.08190 1.87357 2.17468 2.23493 1.87197 2.21380 2.19742 1.91452 2.02410 2.34457 -3.14156 0.00000 0.00000 -3.14155 0.00001 -3.14159 -3.14157 0.00001 -0.00001 -3.14158 3.14157 0.00000 0.00002 -3.14152 -0.00002 3.14155 -0.00001 3.14158 3.14159 0.00000 -3.14159 -0.00005 -0.00001 3.14153 0.00000 3.14158 -3.14159 -0.00001 0.00000 -3.14158 3.14159 0.00001 0.00000 3.14158 -3.14157 0.00000 -3.14158 0.00001 -0.00001 3.14158 3.14159 -0.00003 0.00002 3.14159 3.14156 0.00001 0.00002 -3.14153 0.00002 -3.14156 -3.14159 0.00002 -0.00001 -3.14159 3.14159 0.00001 -0.00003 3.14157 3.14158 0.00000 0.00000 3.14154 3.14156 -0.00008 0.00003 -3.14158 -3.14158 0.00001 0.00000 3.14156 -3.14154 0.00002 0.00000 3.14154 -3.14156 -0.00002 0.00143 0.00092 -0.00051 -0.00073 0.00000 0.00011 -0.00007 -0.00009 -0.00012 -0.00051 0.00002 -0.00054 0.00005 -0.00025 0.00023 -0.00061 -0.00014 -0.00023 -0.00005 -0.00010 -0.00013 -0.00061 -0.00007 -0.00034 -0.00015 -0.00013 -0.00005 0.00001 -0.00079 -0.00011 -0.00008 -0.00036 0.00003 -0.00028 0.00025 0.00031 -0.00006 0.00006 -0.00001 -0.00011 0.00014 -0.00003 0.00000 -0.00011 0.00011 0.00013 -0.00007 -0.00006 -0.00033 -0.00044 0.00077 -0.00003 0.00022 -0.00020 -0.00006 0.00005 0.00002 0.00002 -0.00003 0.00001 -0.00013 -0.00036 0.00048 -0.00008 0.00014 -0.00006 -0.00007 0.00001 0.00006 0.00006 -0.00005 0.00000 0.00047 -0.00029 -0.00018 0.00024 -0.00017 -0.00007 0.00001 -0.00033 0.00032 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 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0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00284 0.00154 -0.00051 -0.00138 0.00023 0.00047 0.00001 0.00046 0.00000 -0.00112 0.00063 -0.00047 0.00042 -0.00022 0.00051 -0.00098 -0.00033 -0.00029 0.00002 -0.00001 -0.00022 -0.00031 -0.00001 -0.00012 -0.00033 -0.00026 -0.00085 0.00025 -0.00049 -0.00017 -0.00032 -0.00249 -0.00066 -0.00087 0.00152 0.00166 0.00047 -0.00011 -0.00037 -0.00057 0.00080 -0.00023 0.00002 -0.00065 0.00063 0.00073 -0.00044 -0.00029 -0.00110 -0.00172 0.00283 -0.00026 0.00148 -0.00122 -0.00050 0.00041 0.00008 -0.00014 -0.00004 0.00018 -0.00194 0.00066 0.00129 -0.00074 0.00092 -0.00018 -0.00008 -0.00043 0.00051 0.00038 -0.00057 0.00019 0.00049 0.00000 -0.00049 -0.00024 -0.00061 0.00086 0.00158 -0.00319 0.00161 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00008 0.00003 0.00007 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00007 0.00001 0.00007 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00006 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00005 0.00000 0.00005 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00006 -0.00001 0.00001 0.00005 -0.00004 0.00000 0.00530 0.00376 -0.00136 -0.00168 0.00017 0.00034 -0.00007 -0.00004 -0.00060 -0.00111 -0.00030 -0.00129 -0.00006 -0.00078 0.00043 -0.00134 -0.00036 -0.00055 -0.00013 -0.00027 -0.00041 -0.00200 -0.00027 -0.00082 -0.00047 -0.00040 -0.00051 0.00014 -0.00252 -0.00025 -0.00024 -0.00195 -0.00003 -0.00307 0.00309 0.00084 0.00011 -0.00024 0.00013 -0.00055 0.00022 0.00033 0.00015 -0.00061 0.00046 0.00031 0.00004 -0.00035 -0.00088 -0.00188 0.00276 0.00012 0.00175 -0.00186 -0.00011 0.00001 0.00010 0.00009 -0.00014 0.00005 -0.00178 -0.00099 0.00277 -0.00041 0.00103 -0.00062 -0.00039 0.00034 0.00006 0.00030 -0.00015 -0.00015 0.00189 -0.00197 0.00009 0.00051 -0.00082 0.00031 0.00054 -0.00336 0.00283 -0.00004 0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00007 0.00003 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00000 0.00006 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00007 0.00001 0.00001 -0.00005 -0.00003 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00002 0.00000 0.00000 0.00004 0.00005 0.00009 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00005 -0.00005 0.00000 2.69165 2.66513 2.64147 2.65235 1.92592 2.59318 2.58392 2.71806 2.68691 2.75426 2.67027 2.72113 2.67367 2.66675 2.75493 2.67223 2.06774 2.66437 2.07036 2.66659 2.06945 2.62510 2.06987 2.69212 2.06941 2.07067 2.72901 2.05385 2.61641 2.05649 2.05264 1.85986 1.90730 2.14966 2.22623 2.07634 1.89898 2.27901 2.10520 1.86169 2.06378 2.35771 1.86284 2.33430 2.08604 1.89397 2.26270 2.12652 2.09711 2.03591 2.15017 2.05249 2.13010 2.10059 2.07553 2.10647 2.10118 2.05106 2.12185 2.11027 2.05485 1.90192 2.32642 2.17145 2.01025 2.10148 2.10781 2.09294 2.08244 2.11941 2.08203 2.08175 1.87546 2.17271 2.23502 1.87249 2.21298 2.19772 1.91506 2.02073 2.34739 3.14158 0.00001 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 0.00001 -3.14158 0.00000 3.14159 3.14159 0.00000 3.14158 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -3.14159 -0.00001 0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14156 0.00002 0.00003 -3.14158 -0.00001 3.14157 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14158 0.00001 -0.00001 -3.14159 3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00002 0.00000 -3.14159 3.14158 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001429 0.000233 0.007839 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.607444e-05 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 12 18 4 7 19 8 13 5 8 6 9 7 10 11 12 13 20 14 21 15 22 16 23 15 24 25 17 26 18 27 28 1.4216 1.4083 1.3985 1.4045 1.0191 1.3721 1.3674 1.4384 1.4222 1.4581 1.4132 1.4406 1.4149 1.4116 1.4576 1.4148 1.0944 1.4102 1.0957 1.4112 1.0953 1.3902 1.0955 1.425 1.0953 1.096 1.4444 1.0868 1.3859 1.0884 1.0863 -DE/DX = 0.0014|-DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001 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 12 4 4 7 8 2 2 5 4 4 6 5 5 7 2 2 6 3 3 4 5 5 13 6 6 14 7 7 15 1 1 8 3 3 9 10 10 15 11 11 14 12 12 17 16 16 18 1 1 17 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 7 19 19 13 5 8 8 6 9 9 7 10 10 6 11 11 4 12 12 13 20 20 14 21 21 15 22 22 8 16 16 9 23 23 15 24 24 14 25 25 17 26 26 18 27 27 17 28 28 106.6737 109.2816 123.3422 127.3762 118.9179 108.797 130.5914 120.6116 106.6985 118.2335 135.0681 106.7245 133.7807 119.4949 108.4985 129.641 121.8604 120.2058 116.7564 123.0378 117.5926 121.946 120.4615 118.9259 120.6914 120.3828 117.512 121.5814 120.9066 117.8366 109.0284 133.1349 124.4388 115.1198 120.4415 120.791 119.8975 119.3115 121.4158 119.3003 119.2839 107.3479 124.6 128.0521 107.2561 126.8413 125.9027 109.6939 115.9722 134.3339 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003 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 18 18 12 12 7 7 19 19 4 4 19 19 13 13 8 8 2 2 8 8 2 2 5 5 4 4 9 9 4 4 6 6 5 5 10 10 5 5 7 7 2 2 6 6 3 3 4 4 5 5 20 20 6 6 21 21 7 7 22 22 1 1 8 8 10 10 24 24 12 12 26 26 16 16 27 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 12 12 18 18 4 4 4 4 7 7 7 7 8 8 13 13 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 8 16 17 28 5 8 5 8 6 11 6 11 4 12 9 23 6 9 6 9 3 12 3 12 7 10 7 10 13 20 13 20 2 11 2 11 14 21 14 21 15 22 15 22 1 16 1 16 3 23 3 23 15 24 15 24 14 25 14 25 17 26 17 26 11 25 11 25 18 27 18 27 1 28 1 180.0016 -0.0001 0.0 180.0024 0.0008 -179.9997 -179.9988 0.0007 -0.0006 -179.9995 179.9989 0.0 0.0011 180.0039 -0.0014 -180.0022 -0.0006 179.9994 179.9999 -0.0002 180.0002 -0.0028 -0.0003 -180.0033 0.0002 -180.0008 -179.9997 -0.0008 -0.0001 -179.9995 -180.0001 0.0004 0.0002 179.9992 180.0011 0.0001 -179.9992 0.0006 -0.0004 179.9995 179.9998 -0.0016 0.001 179.9996 -180.0017 0.0005 0.0012 -179.9966 0.0009 180.0017 180.0004 0.0012 -0.0004 180.0002 -180.0003 0.0003 -0.0019 -180.0012 -180.0005 0.0002 0.0001 179.9973 -180.0019 -0.0048 0.0016 -179.9991 180.001 0.0003 -0.0001 -180.0021 -179.9971 0.0009 0.0001 -180.003 180.002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:14,15,17,10,11,16,9,13,18,6,5,7,12,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s5;s6;s7;s1s8;s3s9;s10;s11s14;s12;s16;s1s17;s2;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677442 0.000000 3.594198 3.688456 0.000000 2.765759 1.373498 2.365584 0.000000 4.160056 2.230385 2.791947 1.394383 0.000000 4.773855 2.230629 4.191001 2.275481 1.430782 0.000000 4.039554 1.375182 4.587401 2.261736 2.277339 1.395593 0.000000 2.362176 2.508372 1.352952 1.388781 2.435898 3.606733 3.621609 0.000000 4.992826 3.548714 2.431880 2.403794 1.403813 2.612004 3.668142 2.802006 0.000000 6.165930 3.557113 5.395512 3.672732 2.616510 1.410792 2.412558 4.967503 3.392444 0.000000 4.953519 2.515326 5.977537 3.630435 3.622121 2.453397 1.399690 4.953796 4.977969 2.827474 0.000000 1.360581 3.054660 2.389456 2.473037 3.756649 4.736261 4.389656 1.431354 4.232992 6.141457 5.554763 0.000000 4.690360 4.040739 1.352152 2.682937 2.371986 3.775901 4.566037 2.328186 1.388427 4.733320 5.951517 3.629061 0.000000 6.797332 4.120947 6.608758 4.629463 3.822824 2.425893 2.764094 5.999992 4.758664 1.399504 2.428352 7.017744 6.067203 0.000000 6.287500 3.721226 6.848634 4.610544 4.205424 2.803133 2.392951 5.991944 5.400038 2.427109 1.397390 6.770150 6.572204 1.392842 0.000000 2.247546 4.422442 3.037996 3.809950 5.017133 6.084588 5.766233 2.588136 5.271991 7.481659 6.907261 1.378450 4.388632 8.391033 8.142349 0.000000 2.247607 4.879082 4.368514 4.637608 5.971902 6.840700 6.253203 3.656979 6.448102 8.250935 7.200800 2.234972 5.702158 8.991161 8.532690 1.415322 0.000000 1.358943 3.985789 4.571706 4.110983 5.504380 6.124930 5.320376 3.512680 6.259278 7.509876 6.103901 2.182994 5.797227 8.084374 7.476207 2.230708 1.375411 0.000000 2.104190 1.010525 4.180988 2.120658 3.205017 3.203131 2.116493 2.862834 4.464419 4.469503 2.855341 2.912537 4.776154 4.855325 4.210714 4.180823 4.348499 3.269914 0.000000 6.060841 4.414981 3.403119 3.405359 2.184702 2.984309 4.258981 3.885132 1.083994 3.310883 5.437685 5.315607 2.160929 4.708345 5.595958 6.328285 7.526128 7.338523 5.381318 0.000000 6.901189 4.407484 5.569269 4.240507 2.963493 2.176855 3.405698 5.399377 3.283401 1.086361 3.913725 6.693853 4.671731 2.157133 3.407548 7.978334 8.878080 8.259152 5.373196 2.857449 0.000000 4.857794 2.852789 6.519445 4.159142 4.445852 3.436097 2.172414 5.359265 5.840340 3.912370 1.084896 5.696879 6.681982 3.413975 2.165375 6.983405 7.060744 5.843363 2.802604 6.398909 4.998615 0.000000 5.618268 5.126670 2.058264 3.767445 3.370978 4.723284 5.612877 3.280198 2.150109 5.529545 6.985511 4.447632 1.085933 6.905634 7.525424 4.976509 6.359627 6.629954 5.851365 2.498648 5.293201 7.747364 0.000000 7.882964 5.206006 7.536586 5.661247 4.746671 3.410490 3.850739 7.014832 5.521276 2.153839 3.408085 8.077059 6.879002 1.086656 2.149867 9.446044 10.072032 9.170960 5.938028 5.290178 2.476322 4.305935 7.635251 0.000000 7.094832 4.642990 7.908281 5.634982 5.290083 3.890150 3.382605 7.003898 6.484149 3.407297 2.151031 7.694757 7.658327 2.148671 1.087045 9.053511 9.339858 8.207095 4.991428 6.648765 4.297133 2.489381 8.612055 2.468417 0.000000 3.289209 5.213877 2.984714 4.381744 5.417541 6.630047 6.503274 3.023947 5.394283 7.988039 7.727729 2.200930 4.294100 9.011101 8.896100 1.080973 2.240738 3.281580 5.109309 6.387654 8.361380 7.897802 4.655745 10.035796 9.853689 0.000000 3.286952 5.944086 5.281635 5.713730 7.038204 7.921077 7.315854 4.689942 7.459106 9.331286 8.224011 3.286695 6.631211 10.061301 9.571245 2.244178 1.080380 2.194856 5.368856 8.529704 9.954034 8.025109 7.203466 11.143657 10.351762 2.727836 0.000000 2.069460 4.354987 5.558154 4.776081 6.158517 6.576031 5.586856 4.407455 7.058453 7.908950 6.143282 3.178974 6.728636 8.313060 7.540023 3.302644 2.261830 1.080179 3.470376 8.121620 8.748186 5.696680 7.611288 9.390178 8.153327 4.337577 2.764060 0.000000 0.9111408 0.2944219 0.2225183 -9.94585 -9.94367 -9.94229 -9.92067 -9.91384 -9.91250 -9.90834 -9.90756 -9.90685 -9.90661 -9.90656 -9.90565 -9.89949 -1.06543 -0.92524 -0.86802 -0.78168 -0.74917 -0.74687 -0.73202 -0.68626 -0.68241 -0.66849 -0.61263 -0.57987 -0.56140 -0.55344 -0.54908 -0.51523 -0.49751 -0.48955 -0.47196 -0.45331 -0.43384 -0.43064 -0.41964 -0.40317 -0.40198 -0.39770 -0.39198 -0.37666 -0.36759 -0.36354 -0.34575 -0.34436 -0.33192 -0.31802 -0.30670 -0.30517 -0.27983 -0.26260 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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 1 O 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 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0.51053 0.20253 0.51343 0.22490 0.51488 0.22505 0.4812 -2.6064 0.0002 2.6504 -89.8892 -89.3673 -109.5846 8.3763 0.0020 0.0022 6.3912 6.9131 -13.3042 8.3763 0.0020 0.0022 -16.8878 -14.1570 -0.0001 10.4174 -23.7365 -0.0227 -4.5325 2.1832 0.0093 -0.0039 -4055.3704 -1377.1545 -118.1362 67.7755 0.0817 54.7809 0.0244 0.0183 -0.0040 -944.1236 -898.9715 -313.3722 0.0356 0.0079 -1.3222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:14,15,17,10,11,16,9,13,18,6,5,7,12,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s5;s6;s7;s1s8;s3s9;s10;s11s14;s12;s16;s1s17;s2;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.809572 0.000000 3.696513 3.766646 0.000000 2.897499 1.398525 2.422522 0.000000 4.335663 2.306743 2.845382 1.438356 0.000000 4.971734 2.309082 4.270648 2.323806 1.458078 0.000000 4.203437 1.404452 4.666357 2.285942 2.326029 1.440646 0.000000 2.465887 2.562557 1.372074 1.422172 2.484901 3.678524 3.682116 0.000000 5.142727 3.625010 2.461595 2.447283 1.413202 2.653425 3.729448 2.831163 0.000000 6.369615 3.638977 5.475229 3.725674 2.642470 1.414877 2.466672 5.041185 3.437582 0.000000 5.126305 2.548468 6.069424 3.667340 3.677436 2.492981 1.411596 5.029096 5.048188 2.882552 0.000000 1.421556 3.130907 2.409978 2.531318 3.840458 4.847529 4.485617 1.457617 4.287587 6.255333 5.669290 0.000000 4.824470 4.134184 1.367384 2.748974 2.418867 3.850943 4.652359 2.359402 1.414788 4.807937 6.048502 3.670912 0.000000 7.001590 4.192283 6.695872 4.680274 3.857001 2.433253 2.806330 6.078974 4.812476 1.410213 2.473635 7.139725 6.150686 0.000000 6.473151 3.768591 6.940331 4.652790 4.251139 2.824083 2.413430 6.069638 5.465701 2.465140 1.411241 6.889249 6.666077 1.425041 0.000000 2.289575 4.513578 3.033157 3.873521 5.094512 6.197317 5.875456 2.613096 5.308156 7.594701 7.041655 1.390204 4.400065 8.519326 8.276986 0.000000 2.284632 5.025391 4.407004 4.753728 6.112474 7.023272 6.429840 3.728740 6.540944 8.438131 7.408948 2.283953 5.762052 9.198223 8.744943 1.444404 0.000000 1.408334 4.181994 4.675819 4.283507 5.717418 6.378113 5.555561 3.638791 6.429998 7.772349 6.365030 2.270039 5.934844 8.361620 7.747202 2.279162 1.385878 0.000000 2.193949 1.019063 4.233629 2.135658 3.280826 3.299435 2.179131 2.893040 4.532069 4.577343 2.936745 2.960428 4.849927 4.965198 4.303415 4.252599 4.478578 3.446387 0.000000 6.224376 4.504284 3.436963 3.459074 2.198066 3.026197 4.331826 3.924256 1.094390 3.357671 5.518701 5.379574 2.183849 4.766295 5.671121 6.368987 7.625538 7.522177 5.466103 0.000000 7.104116 4.496504 5.643071 4.298209 2.985007 2.187430 3.467516 5.469888 3.324209 1.095658 3.978174 6.801679 4.738672 2.179937 3.458753 8.078519 9.050546 8.512157 5.482341 2.898290 0.000000 5.027503 2.885052 6.624088 4.206004 4.516956 3.491424 2.193580 5.447068 5.922925 3.977855 1.095319 5.824285 6.791576 3.468162 2.186150 7.139008 7.290739 6.115213 2.887472 6.491603 5.073458 0.000000 5.752897 5.229652 2.083644 3.843277 3.422555 4.802463 5.707748 3.322370 2.184531 5.607315 7.090505 4.493622 1.095470 6.993139 7.626136 4.984304 6.408047 6.758212 5.934023 2.524628 5.362244 7.865313 0.000000 8.096338 5.286840 7.635761 5.724792 4.792075 3.429202 3.901438 7.105160 5.589074 2.174471 3.454910 8.208780 6.975032 1.095334 2.181467 9.582586 10.287264 9.456877 6.055737 5.362563 2.510341 4.359096 7.735366 0.000000 7.285825 4.695407 8.009908 5.686149 5.345254 3.919865 3.410603 7.091925 6.558371 3.449045 2.169462 7.825487 7.761314 2.181680 1.095961 9.203646 9.570228 8.491181 5.092180 6.731649 4.352209 2.510240 8.721516 2.497345 0.000000 3.333994 5.272805 2.921735 4.404801 5.436845 6.687104 6.569840 3.008683 5.366141 8.040522 7.821271 2.197636 4.237524 9.082283 8.983025 1.086780 2.280901 3.335689 5.157181 6.358613 8.396048 8.019816 4.593430 10.113611 9.957828 0.000000 3.334206 6.104721 5.303751 5.833530 7.177150 8.110340 7.508742 4.758536 7.539835 9.525216 8.457539 3.337505 6.670763 10.283256 9.806962 2.270706 1.088384 2.207777 5.521259 8.613958 10.127134 8.289014 7.223393 11.373172 10.611138 2.766908 0.000000 2.122157 4.591281 5.681160 4.977991 6.411802 6.880632 5.876564 4.552012 7.264835 8.230216 6.470939 3.274327 6.893202 8.657113 7.880368 3.357558 2.281454 1.086338 3.697933 8.345419 9.057876 6.040124 7.763692 9.743521 8.511007 4.398600 2.785256 0.000000 0.8896754 0.2802331 0.2131077 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7419 LenP2D= 24916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.12D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -761.096253255947 -761.133649449176 -0.037396193229 -761.248737086633 -0.115087637457 -760.989938067701 0.258799018932 -761.294087570083 -0.304149502382 -761.314691126286 -0.020603556203 -761.315191524048 -0.000500397762 -761.315235576762 -0.000044052714 -761.315236571705 -0.000000994943 -761.315171308484 0.000065263221 -761.315171065053 0.000000243430 -761.315171541828 -0.000000476774 -761.315171573968 -0.000000032140 -761.315171587708 -0.000000013740 -761.315171588411 -0.000000000704 -761.315171588455 -0.000000000044 -761.315171588472 -0.000000000016 -761.315171588 17 7.589710405920e+02 -4.151382591310e+03 1.441597045138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89336891e-01 -1.02543187e+00 6.04091705e-05 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 8 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 0.023901077 -0.023430140 0.000024594 -0.012316288 -0.032638322 -0.000043118 -0.014730795 0.006556416 0.000012650 -0.001216459 -0.017815756 0.000056240 0.016195842 0.029387896 -0.000051052 0.030401070 0.020705063 0.000000121 0.000254755 -0.017485589 0.000035405 -0.010125643 0.010327838 0.000094982 0.011552074 -0.003323997 0.000001637 -0.001424236 0.007323327 0.000022962 -0.002713885 -0.006929220 -0.000028684 0.001515388 0.036861639 -0.000078977 -0.008847467 0.016850742 -0.000055564 0.008966326 0.018688899 -0.000021859 -0.001386256 -0.019026848 0.000030377 -0.005848460 0.016928319 -0.000016319 -0.012101092 -0.010703993 0.000017551 -0.021505358 -0.036005712 -0.000025801 -0.007039638 -0.002521585 -0.000008491 0.004332392 0.004769011 0.000008558 0.001803472 0.006320861 -0.000002810 -0.002101463 -0.006825814 0.000002134 -0.001448812 0.006991023 0.000009800 0.005675506 0.001315611 -0.000003927 0.003665427 -0.004689465 0.000000313 0.000862425 0.004318555 0.000007662 -0.004618848 -0.001385410 0.000007410 -0.001701054 -0.004563349 0.000004207 0.036861639 0.011650383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -761.332282350560 -761.332313644021 -0.000031293461 -761.332309428705 0.000004215315 -761.332340717450 -0.000031288745 -761.332287200163 0.000053517287 -761.332286447558 0.000000752605 -761.332287488693 -0.000001041135 -761.332287499993 -0.000000011300 -761.332287524852 -0.000000024859 -761.332287525886 -0.000000001035 -761.332287526069 -0.000000000182 -761.332287526058 0.000000000011 -761.332287526 12 7.576228686121e+02 -4.104570818806e+03 1.419089514000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.840490 -14.045797 -13.995003 -9.966539 -9.963123 -9.955117 -9.953730 -9.952558 -9.928400 -9.923907 -9.917468 -9.917071 -9.914543 -9.913794 -9.913411 -9.913232 -9.910269 -9.906646 -1.024600 -0.908870 -0.858596 -0.774918 -0.741386 -0.735840 -0.720254 -0.679149 -0.678068 -0.663751 -0.605822 -0.573354 -0.558537 -0.549125 -0.541862 -0.509821 -0.490251 -0.487124 -0.468173 -0.451073 -0.431937 -0.417555 -0.409378 -0.400458 -0.395825 -0.393152 -0.389414 -0.373880 -0.366605 -0.359528 -0.341491 -0.339926 -0.331671 -0.318958 -0.307436 -0.302495 -0.277545 -0.256707 -0.248154 -0.212727 -0.211125 -0.205215 -0.182337 -0.084514 -0.052884 -0.024640 -0.019891 -0.004637 0.035915 0.052567 0.085056 0.093056 0.103887 0.103889 0.109776 0.115355 0.124667 0.125530 0.129164 0.136236 0.141340 0.142194 0.158500 0.168310 0.176626 0.186318 0.202548 0.212125 0.218753 0.221437 0.227588 0.240825 0.245586 0.252656 0.253964 0.269994 0.270446 0.281590 0.286318 0.289480 0.309323 0.309764 0.320855 0.328259 0.330085 0.330471 0.338928 0.340522 0.345507 0.351893 0.354543 0.364309 0.367961 0.374672 0.375827 0.377213 0.385130 0.388130 0.397752 0.405111 0.408141 0.414872 0.420209 0.422361 0.438303 0.443961 0.450156 0.481033 0.487399 0.494351 0.510803 0.543563 0.547235 0.555357 0.568206 0.583778 0.587319 0.592799 0.597488 0.610234 0.615676 0.626656 0.644860 0.661700 0.675150 0.689383 0.690044 0.725413 0.743323 0.750009 0.792480 0.810360 0.813265 0.861725 0.882407 0.890056 0.891705 0.918967 0.938482 0.960049 0.970180 0.977747 0.989207 0.992698 0.999751 1.045842 1.088541 1.111518 1.133632 1.141908 1.162222 1.167641 1.182898 1.206052 1.213347 1.232443 1.290154 1.310545 1.355966 1.378084 1.451097 1.486888 1.507263 1.739410 22.263967 22.424535 22.451139 22.507903 22.525299 22.561514 22.572338 22.601705 22.649421 22.674915 22.684778 22.715741 22.736753 22.763358 22.799474 31.518169 31.548179 41.502566 29.116040 22.044618 22.046321 15.954268 15.956688 15.953170 15.952210 15.953885 15.955735 15.952336 15.955621 15.952277 15.954907 15.954277 15.955062 15.956616 15.954497 15.956228 2.492490 1.792784 1.860407 1.561574 1.690132 1.772763 1.762234 1.687812 1.727925 1.757216 1.554052 1.631264 1.596149 1.529921 1.645733 1.503917 1.464560 1.414289 1.542863 1.377931 1.471086 1.520102 1.342469 1.371528 1.389974 1.398059 1.253955 1.415963 1.359506 1.498039 1.670484 1.172980 1.958566 1.552709 1.463083 1.188497 1.187330 1.547964 1.202955 1.280652 1.342626 1.903352 1.428784 1.598168 1.583399 1.633544 1.635783 1.587184 1.637821 1.836204 1.544688 1.361072 1.299535 1.946762 1.543249 1.382841 1.281339 1.248940 1.953786 1.181232 1.453867 1.727577 1.581962 1.270041 1.143294 1.356875 1.729313 1.509926 1.418536 1.150151 1.159269 2.115601 1.441277 1.518841 1.252067 1.263274 1.465848 1.509956 1.298869 1.383696 1.877745 1.328123 1.362825 1.408581 1.332492 2.055366 1.566180 1.376984 2.076832 2.365349 1.904860 1.736496 1.469334 1.879437 2.060936 1.469066 1.881809 1.969549 1.924195 1.541844 2.109502 1.499587 2.289989 2.080248 1.477110 2.124959 2.553988 2.103148 1.578058 2.348575 1.582217 2.459097 1.584232 2.242701 2.372111 2.972233 2.232436 1.985254 2.295509 2.252908 2.662777 2.940219 2.778134 2.543734 2.447613 2.035363 2.813804 2.846556 2.666290 2.417638 2.582583 2.449968 2.566632 2.676574 2.581109 2.836416 2.817724 2.783041 2.754200 2.900355 2.831002 2.859501 2.927100 2.786316 2.830126 2.807334 2.816537 2.765585 2.741469 2.724210 2.792539 2.647656 2.665843 3.011476 2.804814 3.001851 2.968515 3.033852 2.995546 2.982602 2.940197 3.765486 3.915063 5.399867 57.410295 57.399777 57.408030 57.407211 57.407830 57.410336 57.403921 57.403989 57.399519 57.398193 57.396042 57.396817 57.392126 57.387931 57.381768 80.071519 80.069093 105.844173 7.576228686121D+02 PT896.600S 2017-07-23T00:49:49.000+02:00 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 O 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 -0.256472 -0.446658 -0.000643 0.105200 0.234090 0.188557 0.207617 -0.101855 -0.321327 -0.403898 -0.383328 0.346162 -0.417234 -0.258615 -0.211821 -0.398258 -0.265055 -0.200954 0.348978 0.241586 0.238518 0.240301 0.243694 0.231290 0.231442 0.286946 0.261672 0.260065 0.00000 -9.95512 -9.95373 -9.95256 -9.92840 -9.92391 -9.91747 -9.91707 -9.91454 -9.91379 -9.91341 -9.91323 -9.91027 -9.90665 -1.02460 -0.90887 -0.85860 -0.77492 -0.74139 -0.73584 -0.72025 -0.67915 -0.67807 -0.66375 -0.60582 -0.57335 -0.55854 -0.54912 -0.54186 -0.50982 -0.49025 -0.48712 -0.46817 -0.45107 -0.43194 -0.41755 -0.40938 -0.40046 -0.39583 -0.39315 -0.38941 -0.37388 -0.36660 -0.35953 -0.34149 -0.33993 -0.33167 -0.31896 -0.30744 -0.30250 -0.27754 -0.25671 -0.24815 -0.21273 -0.21113 -0.20522 -0.18234 -0.08451 -0.05288 -0.02464 -0.01989 -0.00464 0.03592 0.05257 0.08506 0.09306 0.10389 0.10389 0.10978 0.11536 0.12467 0.12553 0.12916 0.13624 0.14134 0.14219 0.15850 0.16831 0.17663 0.18632 0.20255 0.21213 0.21875 0.22144 0.22759 0.24083 0.24559 0.25266 0.25396 0.26999 0.27045 0.28159 0.28632 0.28948 0.30932 0.30976 0.32085 0.32826 0.33009 0.33047 0.33893 0.34052 0.34551 0.35189 0.35454 0.36431 0.36796 0.37467 0.37583 0.37721 0.38513 0.38813 0.39775 0.40511 0.40814 0.41487 0.42021 0.42236 0.43830 0.44396 0.45016 0.48103 0.48740 0.49435 0.51080 0.54356 0.54724 0.55536 0.56821 0.58378 0.58732 0.59280 0.59749 0.61023 0.61568 0.62666 0.64486 0.66170 0.67515 0.68938 0.69004 0.72541 0.74332 0.75001 0.79248 0.81036 0.81327 0.86172 0.88241 0.89006 0.89170 0.91897 0.93848 0.96005 0.97018 0.97775 0.98921 0.99270 0.99975 1.04584 1.08854 1.11152 1.13363 1.14191 1.16222 1.16764 1.18290 1.20605 1.21335 1.23244 1.29015 1.31054 1.35597 1.37808 1.45110 1.48689 1.50726 1.73941 22.26397 22.42454 22.45114 22.50790 22.52530 22.56151 22.57234 22.60171 22.64942 22.67491 22.68478 22.71574 22.73675 22.76336 22.79947 31.51817 31.54818 41.50257 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 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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 1 O 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 H 1S|2S|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 1.13236 0.85933 0.95049 0.90222 1.16203 1.03706 1.22808 0.33467 0.22434 0.46720 1.15909 0.83114 0.82148 0.75003 0.97645 0.99024 1.16277 0.14731 0.17966 0.45658 1.15974 0.83033 0.88543 0.75656 1.14287 0.93571 0.84432 0.23867 -0.05350 0.28788 1.17429 0.81378 0.75503 0.35779 0.94990 0.82904 0.82361 -0.09938 0.08351 0.21171 1.17430 0.81382 0.74974 0.44968 0.89778 0.93141 0.79636 -0.14932 -0.13138 0.22758 1.17428 0.81382 0.74711 0.45986 0.92591 0.88836 0.81861 -0.10687 -0.13493 0.22774 1.17435 0.81387 0.76134 0.32717 0.82164 0.95312 0.80932 -0.01415 -0.07642 0.20493 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0.50765 0.20841 0.51012 0.23479 0.51036 0.23058 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 O 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 -0.297779 -0.474748 -0.028014 0.100731 0.240042 0.186109 0.224833 -0.071510 -0.312528 -0.392174 -0.373173 0.324119 -0.396301 -0.255569 -0.208916 -0.380047 -0.257088 -0.174901 0.348920 0.234621 0.237356 0.238081 0.238713 0.225891 0.225236 0.283941 0.255095 0.259061 0.00000 2.34917708e-01 -9.36969674e-01 -4.59496141e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5971 -2.3815 -0.0001 2.4553 -88.6229 -88.2752 -110.7217 8.2553 0.0000 0.0000 7.2504 7.5981 -14.8485 8.2553 0.0000 0.0000 -18.8206 -11.0979 -0.0077 8.3082 -25.4153 -0.0046 -4.5512 3.0208 -0.0037 -0.0002 -4225.7808 -1386.7569 -120.5103 69.2862 -0.0018 46.3902 -0.0214 0.0025 -0.0261 -967.9416 -949.2894 -321.7302 -0.0032 0.0043 -6.2899 0 -761.3322875 6.314E-9 4.924E-4 5.3904878,5.6489893,-11.0394771,6.137636,0.000022,-0.0000311 C01 [X(C15H10N2O1)] 0.2349177 -0.9369697 -0.0000459 @ 0.001231874 -0.001229814 -0.000000311 0.000926112 0.000242894 0.000000953 0.000243999 0.000004183 -0.000002079 0.000158308 -0.000126611 -0.000000320 0.000203943 -0.000270808 0.000001882 -0.000533845 -0.000458249 -0.000000651 -0.000537372 0.000483753 -0.000002330 0.000512659 -0.000916473 -0.000002149 -0.000222327 0.000103165 -0.000000726 0.000173654 0.000021072 -0.000000142 -0.000063756 0.000055762 0.000002732 -0.001378221 0.002482462 -0.000000021 0.000302513 0.000064676 0.000000960 -0.000032280 -0.000163804 0.000001576 0.000036176 0.000280593 -0.000001878 0.000507825 -0.000826512 0.000002895 0.000587124 -0.000369451 0.000001700 -0.001985804 0.000118683 0.000001406 -0.000218732 0.000157906 0.000000187 -0.000250178 0.000050488 -0.000000215 -0.000003922 -0.000045436 -0.000000035 0.000024913 0.000134749 -0.000000274 0.000108806 -0.000047744 0.000001332 -0.000150580 0.000003326 0.000000096 -0.000104278 0.000085012 -0.000000369 0.000045596 0.000027922 -0.000002000 0.000099678 0.000059665 -0.000001010 0.000318118 0.000078591 -0.000001208 224.17329999999987 AuxInfo=1/0/N:14,15,17,10,11,16,9,13,18,6,5,7,12,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s5;s6;s7;s1s8;s3s9;s10;s11s14;s12;s16;s1s17;s2;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000148507 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:14,15,17,10,11,16,9,13,18,6,5,7,12,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s5;s6;s7;s1s8;s3s9;s10;s11s14;s12;s16;s1s17;s2;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9637.inp" -scrdir="/scratch/" chk=000148507-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 000148507 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002506 0.000495 0.005493 0.001556 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.785951e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.5261550642 200 472 200 61 61 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 28 28 28 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 0 224.17329999999987 AuxInfo=1/0/N:14,15,17,10,11,16,9,13,18,6,5,7,12,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s5;s6;s7;s1s8;s3s9;s10;s11s14;s12;s16;s1s17;s2;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.809572 0.000000 3.696514 3.766646 0.000000 2.897499 1.398524 2.422522 0.000000 4.335664 2.306743 2.845383 1.438356 0.000000 4.971735 2.309082 4.270648 2.323806 1.458078 0.000000 4.203437 1.404452 4.666357 2.285942 2.326030 1.440646 0.000000 2.465888 2.562557 1.372074 1.422172 2.484901 3.678524 3.682116 0.000000 5.142727 3.625010 2.461595 2.447283 1.413202 2.653425 3.729448 2.831163 0.000000 6.369615 3.638977 5.475230 3.725674 2.642470 1.414877 2.466672 5.041185 3.437583 0.000000 5.126305 2.548468 6.069424 3.667339 3.677436 2.492981 1.411596 5.029096 5.048188 2.882552 0.000000 1.421557 3.130907 2.409978 2.531318 3.840458 4.847530 4.485618 1.457618 4.287588 6.255334 5.669290 0.000000 4.824470 4.134184 1.367384 2.748974 2.418867 3.850943 4.652359 2.359401 1.414789 4.807938 6.048502 3.670911 0.000000 7.001590 4.192282 6.695872 4.680274 3.857000 2.433253 2.806330 6.078974 4.812476 1.410213 2.473635 7.139725 6.150686 0.000000 6.473151 3.768591 6.940331 4.652789 4.251138 2.824083 2.413429 6.069638 5.465701 2.465139 1.411241 6.889249 6.666076 1.425040 0.000000 2.289574 4.513577 3.033156 3.873521 5.094512 6.197317 5.875456 2.613096 5.308155 7.594700 7.041654 1.390203 4.400064 8.519325 8.276985 0.000000 2.284632 5.025391 4.407004 4.753728 6.112474 7.023272 6.429841 3.728740 6.540944 8.438131 7.408947 2.283953 5.762052 9.198222 8.744942 1.444404 0.000000 1.408334 4.181995 4.675819 4.283508 5.717418 6.378113 5.555562 3.638792 6.429998 7.772349 6.365030 2.270039 5.934844 8.361620 7.747202 2.279162 1.385877 0.000000 2.193949 1.019063 4.233629 2.135657 3.280826 3.299435 2.179131 2.893040 4.532069 4.577343 2.936745 2.960428 4.849926 4.965198 4.303415 4.252598 4.478578 3.446387 0.000000 6.224376 4.504284 3.436963 3.459073 2.198066 3.026197 4.331827 3.924255 1.094390 3.357672 5.518700 5.379574 2.183849 4.766295 5.671120 6.368987 7.625538 7.522177 5.466103 0.000000 7.104117 4.496503 5.643071 4.298208 2.985006 2.187430 3.467516 5.469888 3.324209 1.095658 3.978174 6.801679 4.738672 2.179937 3.458752 8.078519 9.050546 8.512157 5.482341 2.898290 0.000000 5.027503 2.885052 6.624088 4.206004 4.516956 3.491424 2.193580 5.447068 5.922926 3.977855 1.095319 5.824285 6.791575 3.468162 2.186151 7.139007 7.290739 6.115213 2.887472 6.491603 5.073458 0.000000 5.752897 5.229651 2.083644 3.843277 3.422554 4.802462 5.707748 3.322369 2.184531 5.607315 7.090504 4.493621 1.095470 6.993138 7.626135 4.984304 6.408047 6.758212 5.934022 2.524628 5.362244 7.865313 0.000000 8.096338 5.286840 7.635761 5.724791 4.792075 3.429201 3.901438 7.105160 5.589074 2.174470 3.454910 8.208780 6.975032 1.095334 2.181466 9.582586 10.287264 9.456877 6.055737 5.362562 2.510341 4.359097 7.735365 0.000000 7.285825 4.695407 8.009908 5.686149 5.345254 3.919865 3.410603 7.091925 6.558371 3.449044 2.169463 7.825487 7.761314 2.181680 1.095961 9.203646 9.570228 8.491182 5.092180 6.731648 4.352209 2.510241 8.721516 2.497345 0.000000 3.333995 5.272805 2.921735 4.404802 5.436846 6.687104 6.569841 3.008683 5.366141 8.040523 7.821271 2.197636 4.237523 9.082283 8.983025 1.086780 2.280901 3.335690 5.157181 6.358613 8.396048 8.019816 4.593430 10.113611 9.957828 0.000000 3.334205 6.104721 5.303751 5.833530 7.177150 8.110340 7.508742 4.758536 7.539835 9.525215 8.457538 3.337504 6.670762 10.283255 9.806961 2.270706 1.088384 2.207776 5.521258 8.613957 10.127134 8.289013 7.223393 11.373171 10.611138 2.766908 0.000000 2.122157 4.591281 5.681161 4.977992 6.411803 6.880633 5.876564 4.552012 7.264835 8.230216 6.470939 3.274328 6.893202 8.657113 7.880368 3.357558 2.281454 1.086338 3.697933 8.345419 9.057876 6.040124 7.763692 9.743521 8.511008 4.398601 2.785255 0.000000 C15H10N2O 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 0 224.17329999999987 AuxInfo=1/0/N:14,15,17,10,11,16,9,13,18,6,5,7,12,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:28ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s5;s6;s7;s1s8;s3s9;s10;s11s14;s12;s16;s1s17;s2;s9;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8896754 0.2802331 0.2131077 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= 8256 NPrTT= 43186 LenC2= 7419 LenP2D= 24916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.12D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -761.129837012852 -761.144739130177 -0.014902117325 -761.265102412419 -0.120363282242 -761.302416446779 -0.037314034360 -761.330078300563 -0.027661853784 -761.332200993741 -0.002122693178 -761.332250990513 -0.000049996772 -761.332294770899 -0.000043780386 -761.332297362905 -0.000002592006 -761.332270751464 0.000026611441 -761.332270649955 0.000000101509 -761.332270922213 -0.000000272258 -761.332270960684 -0.000000038472 -761.332270971071 -0.000000010387 -761.332270971499 -0.000000000428 -761.332270971529 -0.000000000030 -761.332270971554 -0.000000000026 -761.332270972 17 7.576229880513e+02 -4.104571070035e+03 1.419089655948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216984. IVT= 141734 IEndB= 141734 NGot= 2818572288 MDV= 2616415505 LenX= 2616415505 LenY= 2616375064 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083723. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.75D-15 1.15D-09 XBig12= 9.20D+02 1.83D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.75D-15 1.15D-09 XBig12= 1.66D+02 2.10D+00. 84 vectors produced by pass 2 Test12= 9.75D-15 1.15D-09 XBig12= 1.51D+00 1.20D-01. 84 vectors produced by pass 3 Test12= 9.75D-15 1.15D-09 XBig12= 7.76D-04 2.95D-03. 72 vectors produced by pass 4 Test12= 9.75D-15 1.15D-09 XBig12= 1.67D-07 3.62D-05. 17 vectors produced by pass 5 Test12= 9.75D-15 1.15D-09 XBig12= 1.01D-11 3.58D-07. 2 vectors produced by pass 6 Test12= 9.75D-15 1.15D-09 XBig12= 2.33D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.628 -0.772 212.118 0.000 -0.004 68.321 596.205 -8.066 490.369 -0.002 -0.010 103.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1321.300S 2017-07-23T00:52:38.000+02:00 -18.84049 -14.04580 -13.99500 -9.96654 -9.96312 -9.95511 -9.95373 -9.95256 -9.92840 -9.92391 -9.91747 -9.91707 -9.91454 -9.91379 -9.91341 -9.91323 -9.91027 -9.90664 -1.02460 -0.90887 -0.85859 -0.77491 -0.74139 -0.73584 -0.72025 -0.67915 -0.67807 -0.66375 -0.60582 -0.57335 -0.55854 -0.54912 -0.54186 -0.50982 -0.49025 -0.48712 -0.46817 -0.45107 -0.43194 -0.41755 -0.40938 -0.40046 -0.39583 -0.39315 -0.38941 -0.37388 -0.36660 -0.35953 -0.34149 -0.33992 -0.33167 -0.31896 -0.30744 -0.30249 -0.27754 -0.25671 -0.24815 -0.21273 -0.21113 -0.20521 -0.18234 -0.08451 -0.05288 -0.02464 -0.01989 -0.00464 0.03592 0.05257 0.08506 0.09307 0.10389 0.10389 0.10978 0.11536 0.12467 0.12553 0.12917 0.13624 0.14134 0.14220 0.15850 0.16831 0.17664 0.18632 0.20255 0.21213 0.21876 0.22145 0.22760 0.24083 0.24560 0.25266 0.25399 0.27001 0.27045 0.28160 0.28634 0.28949 0.30933 0.30977 0.32086 0.32827 0.33009 0.33048 0.33893 0.34053 0.34551 0.35190 0.35454 0.36431 0.36796 0.37468 0.37583 0.37722 0.38514 0.38813 0.39778 0.40512 0.40814 0.41488 0.42021 0.42237 0.43831 0.44398 0.45017 0.48104 0.48740 0.49436 0.51081 0.54357 0.54724 0.55536 0.56820 0.58378 0.58732 0.59279 0.59749 0.61022 0.61568 0.62665 0.64486 0.66171 0.67515 0.68938 0.69005 0.72542 0.74332 0.75000 0.79248 0.81036 0.81328 0.86173 0.88241 0.89006 0.89171 0.91897 0.93848 0.96006 0.97018 0.97775 0.98921 0.99271 0.99977 1.04586 1.08854 1.11152 1.13364 1.14191 1.16223 1.16765 1.18290 1.20606 1.21335 1.23244 1.29015 1.31054 1.35598 1.37809 1.45110 1.48689 1.50726 1.73941 22.26397 22.42454 22.45114 22.50791 22.52530 22.56152 22.57234 22.60171 22.64942 22.67492 22.68478 22.71574 22.73676 22.76336 22.79948 31.51817 31.54818 41.50257 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 O 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 -0.297788 -0.474754 -0.028039 0.100702 0.240039 0.186157 0.224851 -0.071462 -0.312544 -0.392197 -0.373195 0.324135 -0.396282 -0.255577 -0.208917 -0.380048 -0.257084 -0.174896 0.348918 0.234615 0.237351 0.238078 0.238714 0.225894 0.225232 0.283948 0.255094 0.259057 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 O N N C C C C C C C C C C C C C C C -0.297788 -0.125835 -0.028039 0.100702 0.240039 0.186157 0.224851 -0.071462 -0.077929 -0.154846 -0.135117 0.324135 -0.157568 -0.029684 0.016315 -0.096100 -0.001991 0.084161 0.00000 -2.18591621e-01 -9.40949689e-01 4.58363199e-05 3.08628214e+02 -7.72443374e-01 2.12117809e+02 -2.97521386e-04 -3.88943857e-03 6.83207888e+01 -4.8272 -0.0010 0.0004 0.0010 4.3187 9.4216 59.8057 73.5587 95.8093 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.7836 73.5224 95.8093 118.0756 154.3417 218.3374 249.9829 294.5214 301.2392 338.1173 348.9228 437.3313 468.0623 528.9351 557.2086 568.0716 575.0882 583.7538 609.5155 621.6385 626.1580 670.4662 687.1471 712.4457 754.8138 760.4708 787.0419 793.2629 827.8403 836.6490 839.6920 862.6350 865.9136 870.7083 889.5161 894.6593 942.8583 945.9658 978.7609 987.4903 1009.6143 1019.5358 1044.6476 1054.5347 1107.9074 1127.0341 1141.0922 1170.0757 1199.1847 1218.2381 1242.0185 1247.2493 1308.1412 1320.0937 1329.5760 1335.0856 1360.7263 1408.7440 1419.0577 1433.9639 1460.2783 1480.6886 1484.8943 1554.1750 1573.5213 1592.1261 1606.8069 1636.6062 3127.2399 3134.1786 3136.1144 3148.7126 3161.0120 3165.0416 3223.0991 3249.6464 3267.2806 3590.4822 4.8669 4.6127 5.5748 5.7555 4.4616 5.1476 5.1263 5.6845 5.9000 4.9482 7.4689 3.0643 6.2445 3.9138 6.0804 5.9561 4.0886 3.1086 5.0133 7.4923 1.1388 4.1883 7.0317 1.2876 1.4610 3.2646 6.4343 3.4994 1.3220 5.3329 1.4680 1.5475 6.3995 6.0723 1.3732 4.6602 1.3969 1.3894 1.3130 2.0758 2.6529 2.4528 2.1928 2.6435 2.1177 1.6064 2.1783 1.1076 1.5856 1.9259 2.5226 1.7671 3.3050 2.2079 2.3427 4.6212 2.4065 3.7646 3.6668 2.3244 4.1300 4.2813 3.6574 6.3788 7.8673 6.6180 8.0100 8.0743 1.0851 1.0879 1.0893 1.0956 1.0975 1.1002 1.0917 1.0986 1.1086 1.0808 0.0102 0.0147 0.0302 0.0473 0.0626 0.1446 0.1887 0.2905 0.3154 0.3333 0.5358 0.3453 0.8060 0.6451 1.1123 1.1324 0.7967 0.6241 1.0973 1.7059 0.2631 1.1093 1.9562 0.3851 0.4904 1.1124 2.3483 1.2974 0.5338 2.1994 0.6098 0.6785 2.8271 2.7124 0.6402 2.1977 0.7317 0.7325 0.7411 1.1926 1.5933 1.5021 1.4099 1.7320 1.5315 1.2022 1.6711 0.8935 1.3434 1.6840 2.2927 1.6197 3.3322 2.2670 2.4400 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