Gaussian 09 GINC-KIMIK2065 CBGUSER 000285279 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 183.11820319999993 0 1 AuxInfo=1/0/N:6,7,12,13,10,11,5,14,9,8,1,3,4,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:27FO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s3s4;s4;s9;s9;s10;s11;s1s12s13;s5;s3;s6;s6;s6;s7;s7;s7;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-567.inp" -scrdir="/scratch/" chk=000285279.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285279 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 8 5 8 16 8 9 23 6 7 15 17 18 19 20 21 22 10 11 12 24 13 25 14 26 14 27 1.3361 1.2206 1.4963 1.4043 1.0122 1.4247 1.4295 1.0196 1.532 1.5309 1.1273 1.0964 1.0945 1.0979 1.0979 1.0968 1.0949 1.4126 1.4091 1.3949 1.0877 1.393 1.0982 1.3971 1.0894 1.3989 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 8 9 3 3 3 6 6 7 5 5 5 17 17 18 5 5 5 20 20 21 2 2 3 4 4 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 16 16 9 23 23 6 7 15 7 15 15 17 18 19 18 19 19 20 21 22 21 22 22 3 4 4 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 119.5348 116.704 122.1534 124.8011 119.2966 115.7034 110.0452 108.3795 107.5501 111.6817 109.3582 109.7323 110.8871 112.674 111.2053 107.2445 107.0244 107.5372 111.3344 110.6467 112.6972 107.2121 107.4976 107.1925 122.3578 123.5262 114.1029 116.9086 122.625 120.4628 119.9464 120.8054 119.2482 119.8346 120.3001 119.8651 118.3415 120.4666 121.1919 118.5816 120.2925 121.1258 118.5315 118.6357 122.8328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 16 16 16 5 5 16 16 9 9 23 23 8 8 23 23 3 3 3 7 7 7 15 15 15 3 3 3 6 6 6 15 15 15 4 4 11 11 4 4 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 7 15 6 7 15 2 4 2 4 2 3 2 3 10 11 10 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 1 13 1 13 1 12 1 12 -99.3089 138.3035 19.7341 66.5525 -55.835 -174.4045 -6.7226 174.5511 -171.7863 9.4873 -1.7222 176.9872 -176.3661 2.3433 -176.6948 3.9851 -1.8783 178.8016 178.6878 -61.0934 59.7286 -60.8972 59.3216 -179.8565 60.7567 -179.0245 -58.2025 -56.2801 -175.4011 64.5998 -177.665 63.214 -56.7851 60.8974 -58.2236 -178.2227 -179.1827 0.7812 0.1529 -179.8832 179.1801 -0.9577 -0.1165 179.7457 -0.083 179.9521 179.9525 -0.0124 0.0124 179.9877 -179.8504 0.1249 -179.9942 -0.0222 -0.0296 179.9424 -179.9701 0.0579 0.0549 -179.9171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5414 LenP2D= 18171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.38D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00243 0.00287 0.00340 0.00428 0.00767 0.01359 0.01541 0.01781 0.01925 0.02040 0.02069 0.02112 0.02128 0.02136 0.02142 0.02173 0.03997 0.04971 0.05433 0.05560 0.05634 0.05664 0.05741 0.06154 0.14721 0.15287 0.15671 0.15947 0.15975 0.15999 0.16004 0.16011 0.16047 0.16169 0.16291 0.16441 0.17063 0.17794 0.20944 0.22000 0.22729 0.23306 0.24417 0.25004 0.25455 0.26950 0.29040 0.29903 0.31421 0.33481 0.33830 0.33928 0.34053 0.34110 0.34250 0.34498 0.34710 0.34819 0.35055 0.35277 0.36125 0.38829 0.41418 0.42311 0.43394 0.44390 0.44781 0.45244 0.45614 0.46224 0.47888 0.49003 0.61917 0.85786 RFO step: Lambda=-2.56631390D-08. 1 2 3 0.00165820 0.00000184 0.00000000 0.00000068 0.00000004 0.00000004 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 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 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 2.67048 2.39880 2.80046 2.63242 1.93110 2.66534 2.68551 1.93119 2.92396 2.91310 2.08838 2.08922 2.09096 2.08458 2.08705 2.08605 2.09404 2.68900 2.68860 2.66343 2.07392 2.66627 2.06171 2.65448 2.06663 2.65330 2.06738 2.11201 2.04934 2.11089 2.22893 2.04665 2.00732 1.94396 1.90621 1.84803 1.95950 1.88742 1.91523 1.92782 1.93778 1.92054 1.88786 1.88902 1.89971 1.94100 1.92193 1.93968 1.89027 1.89530 1.87365 2.13639 2.16539 1.98134 2.04800 2.15087 2.08430 2.10978 2.09425 2.07916 2.09076 2.08010 2.11232 2.06488 2.11902 2.09928 2.08299 2.10693 2.09326 2.07155 2.07798 2.13365 -1.43314 2.67579 0.61459 1.55145 -0.62282 -2.68401 -0.02193 3.13136 -3.00097 0.15231 0.06171 -3.09179 -3.05274 0.07694 -3.13267 0.01343 -0.01770 3.12840 3.07039 -1.11854 0.98578 -1.06879 1.02546 3.12978 1.04669 3.14095 -1.03792 -1.01209 -3.10758 1.10171 3.10595 1.01046 -1.06343 1.00650 -1.08899 3.12030 -3.13489 0.00609 0.00237 -3.13983 3.13301 -0.01442 -0.00399 3.13177 0.00062 -3.14119 -3.14037 0.00101 0.00261 -3.14136 -3.13304 0.00617 3.14089 -0.00206 -0.00050 3.13974 3.14068 0.00045 0.00145 -3.13878 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00001 -0.00002 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00010 0.00008 0.00000 0.00001 0.00010 -0.00001 0.00003 -0.00011 -0.00004 0.00001 0.00002 0.00004 0.00003 0.00003 0.00002 0.00000 0.00001 0.00005 0.00001 0.00002 0.00000 0.00001 0.00001 0.00005 0.00000 -0.00005 -0.00007 -0.00001 0.00005 0.00003 -0.00007 -0.00003 0.00005 0.00000 0.00001 -0.00005 0.00002 0.00007 0.00008 -0.00006 0.00001 -0.00007 -0.00003 0.00004 0.00004 0.00001 -0.00004 -0.00002 -0.00004 0.00003 0.00005 -0.00008 -0.00008 0.00001 0.00006 -0.00004 0.00002 0.00002 -0.00003 -0.00006 0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00002 -0.00007 -0.00010 -0.00015 -0.00100 -0.00103 -0.00108 0.00038 0.00070 0.00135 0.00167 0.00210 0.00178 0.00117 0.00085 -0.00239 -0.00267 -0.00147 -0.00176 0.00001 0.00012 0.00009 0.00005 0.00016 0.00014 0.00005 0.00016 0.00014 0.00030 0.00029 0.00031 0.00030 0.00029 0.00031 0.00034 0.00033 0.00035 -0.00032 -0.00036 -0.00005 -0.00009 0.00021 0.00042 -0.00008 0.00013 0.00012 0.00004 0.00016 0.00008 0.00013 0.00007 -0.00008 -0.00015 -0.00006 -0.00007 0.00003 0.00001 -0.00007 -0.00006 -0.00001 0.00001 0.00001 0.00005 -0.00008 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00006 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00014 -0.00002 -0.00015 -0.00007 -0.00002 0.00008 0.00003 0.00003 -0.00006 -0.00002 0.00007 -0.00005 -0.00011 0.00002 0.00009 -0.00006 0.00002 0.00004 -0.00005 0.00002 0.00003 0.00004 -0.00007 0.00003 0.00009 0.00001 -0.00010 0.00007 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00133 -0.00135 -0.00126 -0.00156 -0.00157 -0.00149 0.00021 0.00031 0.00043 0.00054 -0.00040 -0.00050 0.00001 -0.00009 -0.00055 -0.00070 -0.00095 -0.00111 -0.00004 -0.00018 -0.00006 0.00000 -0.00014 -0.00001 -0.00003 -0.00017 -0.00005 -0.00020 -0.00023 -0.00031 -0.00025 -0.00028 -0.00036 -0.00030 -0.00032 -0.00040 -0.00020 -0.00023 -0.00005 -0.00008 0.00021 0.00036 0.00005 0.00020 -0.00001 0.00001 0.00002 0.00004 0.00000 -0.00001 -0.00016 -0.00016 0.00005 0.00006 0.00004 0.00005 -0.00005 -0.00006 -0.00004 -0.00005 0.00001 -0.00004 0.00002 0.00008 0.00003 0.00001 0.00007 0.00000 0.00000 -0.00006 -0.00002 0.00001 0.00005 0.00005 0.00003 0.00004 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00009 -0.00009 -0.00016 -0.00002 0.00001 0.00002 0.00000 0.00008 -0.00007 -0.00001 0.00003 -0.00003 -0.00004 0.00010 0.00003 -0.00005 -0.00005 0.00001 -0.00001 0.00006 0.00004 0.00000 -0.00009 0.00000 0.00012 0.00006 -0.00018 -0.00001 -0.00004 0.00005 -0.00004 0.00002 0.00003 -0.00001 -0.00005 0.00005 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00003 0.00003 -0.00140 -0.00144 -0.00141 -0.00256 -0.00260 -0.00257 0.00059 0.00101 0.00179 0.00221 0.00170 0.00127 0.00118 0.00075 -0.00293 -0.00338 -0.00242 -0.00287 -0.00004 -0.00007 0.00003 0.00006 0.00003 0.00012 0.00003 -0.00001 0.00009 0.00010 0.00006 0.00000 0.00005 0.00001 -0.00005 0.00005 0.00001 -0.00005 -0.00052 -0.00059 -0.00010 -0.00016 0.00043 0.00078 -0.00003 0.00033 0.00011 0.00005 0.00018 0.00011 0.00013 0.00006 -0.00024 -0.00031 0.00000 -0.00001 0.00006 0.00006 -0.00012 -0.00012 -0.00005 -0.00004 2.67049 2.39876 2.80048 2.63250 1.93113 2.66535 2.68558 1.93119 2.92395 2.91304 2.08835 2.08924 2.09101 2.08463 2.08708 2.08609 2.09405 2.68900 2.68859 2.66345 2.07393 2.66626 2.06172 2.65450 2.06664 2.65333 2.06739 2.11209 2.04924 2.11074 2.22892 2.04666 2.00733 1.94396 1.90629 1.84796 1.95949 1.88745 1.91519 1.92778 1.93788 1.92057 1.88780 1.88897 1.89972 1.94100 1.92199 1.93973 1.89027 1.89521 1.87365 2.13651 2.16545 1.98115 2.04800 2.15083 2.08435 2.10973 2.09426 2.07919 2.09075 2.08005 2.11237 2.06488 2.11902 2.09928 2.08296 2.10697 2.09325 2.07155 2.07795 2.13369 -1.43454 2.67434 0.61318 1.54888 -0.62542 -2.68658 -0.02133 3.13237 -2.99918 0.15452 0.06341 -3.09052 -3.05156 0.07770 -3.13560 0.01005 -0.02013 3.12553 3.07035 -1.11861 0.98580 -1.06873 1.02549 3.12990 1.04672 3.14095 -1.03783 -1.01199 -3.10752 1.10171 3.10600 1.01048 -1.06348 1.00655 -1.08898 3.12025 -3.13542 0.00550 0.00227 -3.14000 3.13344 -0.01363 -0.00401 3.13210 0.00073 -3.14114 -3.14019 0.00112 0.00274 -3.14131 -3.13328 0.00586 3.14088 -0.00207 -0.00043 3.13980 3.14056 0.00034 0.00140 -3.13882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.006132 0.001658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.245880e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 8 5 8 16 8 9 23 6 7 15 17 18 19 20 21 22 10 11 12 24 13 25 14 26 14 27 1.4132 1.2694 1.4819 1.393 1.0219 1.4104 1.4211 1.0219 1.5473 1.5415 1.1051 1.1056 1.1065 1.1031 1.1044 1.1039 1.1081 1.423 1.4227 1.4094 1.0975 1.4109 1.091 1.4047 1.0936 1.4041 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 8 9 3 3 3 6 6 7 5 5 5 17 17 18 5 5 5 20 20 21 2 2 3 4 4 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 16 16 9 23 23 6 7 15 7 15 15 17 18 19 18 19 19 20 21 22 21 22 22 3 4 4 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 121.0092 117.4183 120.9453 127.7085 117.2643 115.0109 111.3808 109.218 105.8842 112.2713 108.1414 109.7344 110.4559 111.0268 110.039 108.1662 108.2326 108.8455 111.2113 110.1182 111.1357 108.3045 108.5926 107.3524 122.4063 124.0678 113.5222 117.342 123.2359 119.4216 120.8812 119.9915 119.1273 119.7916 119.1807 121.0269 118.3091 121.4107 120.2801 119.3467 120.7182 119.935 118.691 119.0596 122.2494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 16 16 16 5 5 16 16 9 9 23 23 8 8 23 23 3 3 3 7 7 7 15 15 15 3 3 3 6 6 6 15 15 15 4 4 11 11 4 4 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 7 15 6 7 15 2 4 2 4 2 3 2 3 10 11 10 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 1 13 1 13 1 12 1 -82.1128 153.3112 35.2134 88.8913 -35.6847 -153.7825 -1.2562 179.4135 -171.9428 8.7269 3.5358 -177.1467 -174.9089 4.4085 -179.4888 0.7694 -1.0143 179.2439 175.9204 -64.0876 56.4809 -61.2373 58.7547 179.3232 59.9712 179.9632 -59.4683 -57.9886 -178.0512 63.1231 177.958 57.8953 -60.9303 57.6683 -62.3944 178.78 -179.6162 0.3488 0.1359 -179.8991 179.5083 -0.8261 -0.2284 179.4372 0.0354 -179.9767 -179.9299 0.0579 0.1494 -179.9869 -179.5099 0.3538 179.9595 -0.1183 -0.0285 179.8937 179.9479 0.026 0.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 183.11820319999993 AuxInfo=1/0/N:6,7,12,13,10,11,5,14,9,8,1,3,4,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:27FO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s3s4;s4;s9;s9;s10;s11;s1s12s13;s5;s3;s6;s6;s6;s7;s7;s7;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.400324 0.000000 7.796395 2.301441 0.000000 5.527431 2.332509 2.373956 0.000000 8.972840 2.811539 1.496336 3.765033 0.000000 9.635312 3.655689 2.481418 4.523454 1.531977 0.000000 10.061174 4.069149 2.455065 4.753897 1.530920 2.534490 0.000000 6.484994 1.220625 1.404259 1.424680 2.506510 3.390701 3.659232 0.000000 4.099369 2.919077 3.734246 1.429493 5.025855 5.755703 6.071883 2.529392 0.000000 3.611600 4.313551 4.780060 2.422080 6.186341 6.873080 7.114936 3.768648 1.412560 0.000000 3.613988 2.787350 4.391782 2.490158 5.419900 6.138105 6.583807 3.003453 1.409077 2.449288 0.000000 2.349504 5.277905 6.081684 3.709657 7.434984 8.109476 8.410012 4.953582 2.430699 1.394910 2.823265 0.000000 2.352331 4.118973 5.777870 3.751277 6.806242 7.492708 7.961920 4.394924 2.424679 2.818258 1.393024 2.455228 0.000000 1.336077 5.167511 6.467412 4.191496 7.669153 8.348167 8.749937 5.171461 2.763293 2.397498 2.400417 1.397104 1.398901 0.000000 8.738693 2.354868 2.127731 3.972345 1.127339 2.182382 2.186321 2.563043 5.026637 6.318470 5.130437 7.451471 6.469483 7.484978 0.000000 8.094541 3.207373 1.012248 2.569362 2.150579 2.825851 2.716046 2.123571 3.998754 4.800188 4.909452 6.171642 6.254472 6.759123 3.026081 0.000000 10.541167 4.384633 3.440561 5.541419 2.178722 1.096430 2.801450 4.317889 6.735215 7.905287 6.997184 9.114787 8.335108 9.273703 2.527905 3.832738 0.000000 10.031320 4.400013 2.776394 4.763265 2.199432 1.094466 2.815212 3.868810 6.074408 7.032870 6.660777 8.327429 8.012506 8.727474 3.117141 2.716291 1.763943 0.000000 9.055125 3.350638 2.745234 4.300675 2.183817 1.097885 3.493875 3.237104 5.372310 6.514439 5.630426 7.663216 6.923139 7.809800 2.516829 3.180904 1.764194 1.768433 0.000000 9.805566 4.089214 2.687054 4.688042 2.184495 3.494756 1.097881 3.694184 5.923122 6.923631 6.428993 8.180603 7.762654 8.517950 2.541015 2.983347 3.817907 3.817719 4.342282 0.000000 10.928969 4.729038 3.418269 5.730064 2.175008 2.816287 1.096754 4.528509 7.005341 8.115113 7.388118 9.381424 8.755998 9.634323 2.512831 3.755836 2.638790 3.199409 3.816787 1.766586 0.000000 10.488864 4.780851 2.772720 5.020717 2.199142 2.796239 1.094943 4.138816 6.416912 7.311938 7.116945 8.665349 8.498446 9.159066 3.120404 2.621673 3.143465 2.633493 3.813736 1.768364 1.763998 0.000000 6.008264 3.221870 2.528123 1.019596 4.020607 4.725767 4.800684 2.119172 2.085019 2.534267 3.369970 3.926148 4.509386 4.696413 4.468200 2.308704 5.789569 4.740400 4.634887 4.737688 5.850608 4.849720 0.000000 4.491860 4.848899 4.802047 2.638645 6.280723 6.935042 7.069780 4.062027 2.179940 1.087707 3.438181 2.147445 3.905962 3.384175 6.592610 4.594875 8.006050 6.932849 6.678872 6.889450 8.122565 7.107251 2.305504 0.000000 4.508451 2.059778 4.082343 2.745849 4.853678 5.569008 6.077526 2.694814 2.180153 3.445161 1.098217 3.921470 2.161064 3.400514 4.385091 4.787219 6.320580 6.237361 5.046398 5.967888 6.769037 6.736288 3.748216 4.348433 0.000000 2.610719 6.317624 6.940942 4.582772 8.345247 8.998969 9.256854 5.903650 3.422546 2.161865 3.912644 1.089427 3.440683 2.171474 8.434398 6.918444 10.031466 9.131631 8.573968 9.010234 10.262080 9.430587 4.617684 2.478756 5.010855 0.000000 2.613814 4.548609 6.468200 4.644109 7.338543 8.000894 8.530136 5.064237 3.416592 3.908589 2.159117 3.440846 1.090381 2.173202 6.856733 7.050688 8.753863 8.621630 7.380506 8.333311 9.236159 9.160402 5.480414 4.996281 2.489921 4.338078 0.000000 2.4928767 0.2412932 0.2302743 -9.97609 -9.95311 -9.94524 -9.91222 -9.90971 -9.90463 -9.89755 -9.88988 -9.88715 -1.12711 -0.98378 -0.86616 -0.83952 -0.77966 -0.71228 -0.69033 -0.66922 -0.62835 -0.58570 -0.57176 -0.54073 -0.53767 -0.51127 -0.48851 -0.47133 -0.42941 -0.42828 -0.40606 -0.40180 -0.39957 -0.39675 -0.38614 -0.36959 -0.36619 -0.35127 -0.34906 -0.33988 -0.33335 -0.32768 -0.31064 -0.30443 -0.29639 -0.26291 -0.23438 -0.22199 -0.21486 -0.18274 -0.04019 -0.02769 0.02188 0.03355 0.07361 0.08157 0.09532 0.10803 0.11129 0.11186 0.11582 0.13376 0.14308 0.14896 0.15642 0.16163 0.16837 0.17612 0.18046 0.18687 0.19120 0.19424 0.21350 0.23112 0.24604 0.25824 0.26385 0.27432 0.27553 0.27891 0.28517 0.29345 0.30148 0.31798 0.32633 0.32775 0.32924 0.34056 0.34420 0.36489 0.36751 0.37353 0.37642 0.39299 0.39677 0.41105 0.41589 0.42162 0.43214 0.43751 0.44331 0.46723 0.48521 0.49885 0.51860 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156 157 158 159 160 161 162 163 164 165 166 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 -24.27033 -18.73325 -14.03637 -14.01941 -10.02997 -9.97609 -9.95311 -9.94524 -9.91222 -9.90971 -9.90463 -9.89755 -9.88988 -9.88715 -1.12711 -0.98378 -0.86616 -0.83952 -0.77966 -0.71228 -0.69033 -0.66922 -0.62835 -0.58570 -0.57176 -0.54073 -0.53767 -0.51127 -0.48851 -0.47133 -0.42941 -0.42828 -0.40606 -0.40180 -0.39957 -0.39675 -0.38614 -0.36959 -0.36619 -0.35127 -0.34906 -0.33988 -0.33335 -0.32768 -0.31064 -0.30443 -0.29639 -0.26291 -0.23438 -0.22199 -0.21486 -0.18274 -0.04019 -0.02769 0.02188 0.03355 0.07361 0.08157 0.09532 0.10803 0.11129 0.11186 0.11582 0.13376 0.14308 0.14896 0.15642 0.16163 0.16837 0.17612 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13091 0.86138 1.02263 0.90528 1.14057 1.41351 1.39660 0.32610 0.48345 0.49760 1.13240 0.85931 0.96655 0.83566 1.30058 1.05326 1.07533 0.43742 0.22191 0.38564 1.15916 0.83118 0.81935 0.72631 0.93985 0.98334 1.18564 0.12598 0.18187 0.47618 1.15910 0.83120 0.81565 0.75515 0.95295 0.98264 1.18803 0.16178 0.18053 0.48646 1.17440 0.81421 0.73405 0.54219 0.78549 0.88926 0.89744 0.00785 0.12901 0.05600 1.17424 0.81431 0.72858 0.67008 0.92268 0.92174 0.87707 0.22128 0.21062 0.14008 1.17423 0.81430 0.72716 0.68002 0.90477 0.90538 0.91245 0.18541 0.19394 0.19960 1.17444 0.81440 0.79233 0.11291 0.85772 0.86069 0.79516 0.08647 0.06485 0.14690 1.17438 0.81410 0.76518 0.30396 0.81468 0.94014 0.82396 -0.09410 -0.19637 0.17232 1.17431 0.81412 0.74713 0.53091 0.91735 0.91787 0.80845 0.09857 0.15358 0.25939 1.17432 0.81409 0.75126 0.54128 0.94707 0.91616 0.77595 0.03448 0.10406 0.22382 1.17432 0.81416 0.74998 0.52463 0.93606 0.91192 0.79887 0.10085 0.11678 0.24512 1.17432 0.81411 0.74920 0.54819 0.92423 0.92882 0.79177 0.06501 0.15895 0.25202 1.17441 0.81402 0.78201 0.26699 0.71431 0.95689 0.86406 0.01964 -0.08907 0.17302 0.50134 0.24735 0.50240 0.22474 0.51304 0.26840 0.51468 0.28557 0.51220 0.24393 0.51192 0.24794 0.51285 0.26582 0.51501 0.28477 0.49996 0.21423 0.51964 0.25420 0.50035 0.18658 0.51275 0.23449 0.51195 0.23377 -3.9113 -3.8036 1.3227 5.6139 -82.2296 -74.6801 -85.3200 1.8671 -1.2752 -2.8405 -1.4863 6.0631 -4.5768 1.8671 -1.2752 -2.8405 -67.5188 -4.8897 -1.6012 26.1865 -14.1478 6.4628 12.6026 3.9056 5.7828 -2.1239 -5315.9201 -435.5273 -252.5121 -117.6322 58.3132 10.3743 -4.8779 33.3652 19.7770 -871.9979 -914.5490 -124.1136 -22.3912 0.4060 0.8990 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 0 183.11820319999993 AuxInfo=1/0/N:6,7,12,13,10,11,5,14,9,8,1,3,4,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:27FO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s3s4;s4;s9;s9;s10;s11;s1s12s13;s5;s3;s6;s6;s6;s7;s7;s7;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.615326 0.000000 7.910535 2.333913 0.000000 5.638544 2.367813 2.344807 0.000000 9.130986 2.843813 1.481940 3.737090 0.000000 9.584099 3.386502 2.502427 4.470102 1.547291 0.000000 10.318934 4.259905 2.465043 4.757989 1.541544 2.564844 0.000000 6.635427 1.269388 1.393017 1.410437 2.502731 3.266065 3.738690 0.000000 4.219115 2.992364 3.715449 1.421109 5.025805 5.643222 6.134639 2.541814 0.000000 3.704560 4.394486 4.747619 2.429392 6.165152 6.806237 7.114315 3.780419 1.422959 0.000000 3.717000 2.898907 4.432544 2.502015 5.500290 5.979854 6.786261 3.064519 1.422744 2.457238 0.000000 2.424076 5.392097 6.077880 3.734347 7.453030 8.031612 8.469062 4.995641 2.463744 1.409425 2.845414 0.000000 2.428149 4.254791 5.830657 3.774698 6.909330 7.340300 8.192751 4.472010 2.451458 2.822805 1.410929 2.459554 0.000000 1.413155 5.305026 6.502066 4.225559 7.742583 8.233823 8.913879 5.242394 2.805961 2.416071 2.429797 1.404691 1.404068 0.000000 9.014890 2.494349 2.076995 3.952888 1.105122 2.163384 2.179019 2.596513 5.085591 6.338559 5.325117 7.538120 6.704305 7.664880 0.000000 8.139567 3.245056 1.021894 2.521378 2.152931 3.030084 2.616862 2.109209 3.935881 4.708938 4.906786 6.101096 6.251296 6.729378 2.960999 0.000000 10.522458 4.141912 3.456764 5.494964 2.193646 1.105570 2.832983 4.215281 6.644043 7.853125 6.872535 9.058763 8.219462 9.190441 2.505058 4.005097 0.000000 9.890553 4.122825 2.810408 4.705914 2.201595 1.106490 2.822547 3.732317 5.922051 6.933863 6.434474 8.195390 7.773653 8.534859 3.094455 2.975660 1.791478 0.000000 8.883037 2.870791 2.734543 4.198729 2.186479 1.103112 3.516136 3.014702 5.174852 6.403786 5.315816 7.521040 6.614262 7.582197 2.494224 3.401859 1.789494 1.797141 0.000000 10.224656 4.448476 2.718551 4.750642 2.197288 3.527804 1.104421 3.872069 6.092963 6.996557 6.797623 8.341421 8.172930 8.831589 2.520411 2.811403 3.833941 3.846618 4.361604 0.000000 11.225276 4.912599 3.425692 5.741673 2.183017 2.799171 1.103892 4.606490 7.084468 8.133734 7.614654 9.466246 9.021676 9.831099 2.534056 3.681928 2.616676 3.143822 3.811293 1.790005 0.000000 10.600230 4.874676 2.760138 4.964832 2.199129 2.840551 1.108117 4.146935 6.381925 7.218535 7.191223 8.610292 8.585003 9.187276 3.107399 2.517970 3.218119 2.648178 3.841267 1.796684 1.782179 0.000000 6.104926 3.246561 2.463721 1.021942 3.945284 4.746361 4.691874 2.086691 2.071702 2.529484 3.377913 3.936546 4.523148 4.717721 4.361772 2.213891 5.799819 4.791331 4.663159 4.620393 5.753474 4.709282 0.000000 4.587457 4.911742 4.736661 2.642740 6.212191 6.910629 6.969126 4.051331 2.188724 1.097472 3.453463 2.167197 3.920269 3.410361 6.533705 4.466450 7.985144 6.902487 6.656298 6.810596 8.038623 6.934188 2.292905 0.000000 4.607785 2.170733 4.145071 2.743796 4.970434 5.377069 6.348681 2.762242 2.174428 3.441910 1.091012 3.936320 2.183553 3.426866 4.648024 4.814700 6.168080 5.974228 4.649730 6.428358 7.066872 6.870160 3.746022 4.350105 0.000000 2.651048 6.434709 6.933301 4.616630 8.352994 8.947578 9.281946 5.946751 3.461915 2.188401 3.938874 1.093614 3.444383 2.172171 8.499132 6.840351 9.998125 9.033300 8.479743 9.117209 10.312259 9.346170 4.638507 2.513708 5.029824 0.000000 2.651990 4.702231 6.552973 4.677693 7.488844 7.836358 8.838896 5.164424 3.449065 3.916632 2.182782 3.442423 1.094010 2.168249 7.167570 7.079688 8.630880 8.355456 7.027435 8.848783 9.589177 9.309897 5.504431 5.014056 2.532131 4.334368 0.000000 2.4671552 0.2386744 0.2249147 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5408 LenP2D= 18096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.66D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -672.301537346230 -672.261513898917 0.040023447312 -672.505388249573 -0.243874350656 -672.521656556731 -0.016268307158 -672.611945432042 -0.090288875311 -672.616447893497 -0.004502461454 -672.616938921371 -0.000491027874 -672.617003217033 -0.000064295662 -672.617012060415 -0.000008843382 -672.617031166308 -0.000019105892 -672.617031252027 -0.000000085720 -672.617031320887 -0.000000068859 -672.617031358234 -0.000000037347 -672.617031369610 -0.000000011376 -672.617031370122 -0.000000000512 -672.617031370149 -0.000000000027 -672.617031370173 -0.000000000024 -672.617031370 17 6.698924507874e+02 -3.266588163824e+03 1.077085934192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53883494e+00 -1.49646311e+00 5.20392107e-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 9 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.059350939 0.013426661 -0.003520413 0.003720998 0.062195028 -0.017289786 0.001942631 0.017931634 -0.004095499 -0.002647934 0.008674781 -0.003798368 0.008113509 -0.001970007 -0.004655554 0.000208417 0.008555093 0.003579643 -0.002704170 0.002779123 -0.007894438 -0.005487717 -0.066600973 0.017726009 -0.017357873 -0.009048363 0.003441369 -0.003095589 0.000377497 -0.000052009 -0.011133701 0.012997158 -0.003022385 0.002231504 -0.004213518 0.000949547 0.003823591 -0.000084743 -0.000117374 -0.037093086 -0.006488502 0.001710035 0.000515175 -0.013839427 0.007194089 0.000467076 -0.007868161 0.002645391 -0.005544825 0.003207256 -0.001423096 -0.001368949 -0.008198896 0.002001010 0.003989516 0.002191591 0.001254497 0.003045824 -0.000299864 -0.003404180 -0.004965454 0.003289809 0.000085690 -0.001179840 -0.006120110 0.005811112 -0.001880118 -0.000748520 0.000314575 -0.002828206 -0.005336014 0.001419927 0.003059410 -0.005903957 0.001478452 0.003913243 -0.000281563 0.000020013 0.002905629 0.001376989 -0.000358256 0.066600973 0.014155607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -672.628432910762 -672.628440010518 -0.000007099756 -672.628439919299 0.000000091219 -672.628440043164 -0.000000123865 -672.628440049267 -0.000000006103 -672.628440049931 -0.000000000663 -672.628440049944 -0.000000000014 -672.628440049942 0.000000000002 -672.628440050 8 6.693463600304e+02 -3.252048290960e+03 1.070098507016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -24.263825 -18.732808 -14.044880 -14.027540 -10.033155 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0.604378 0.610315 0.623977 0.630081 0.650297 0.650693 0.696426 0.712179 0.776743 0.792463 0.810191 0.835984 0.850407 0.879525 0.899251 0.902680 0.906146 0.942536 0.949978 0.963343 0.986510 0.999945 1.012423 1.021685 1.041553 1.060287 1.066700 1.093613 1.101948 1.115233 1.124736 1.161899 1.197702 1.220835 1.253216 1.294973 1.354965 1.417704 1.427233 1.494089 1.720359 1.942822 22.264731 22.392577 22.505007 22.506917 22.562626 22.610880 22.622771 22.630890 22.677186 22.760696 31.470632 31.518306 41.558717 53.000041 37.168069 29.117682 22.045116 22.045874 15.960106 15.957675 15.957413 15.960968 15.955060 15.954961 15.954631 15.954678 15.956624 15.956718 3.674813 2.320167 2.183344 1.922750 1.617194 1.539674 1.614990 1.849008 1.351285 1.734244 1.523586 1.434386 1.731144 1.540752 1.339682 2.316984 1.276170 1.600301 1.166598 1.351877 1.198553 1.241237 1.956425 1.510159 1.706488 2.153013 1.052212 1.362557 2.045592 1.468355 1.280995 1.229777 2.329771 1.832261 1.141498 2.094385 2.276306 1.759074 1.383805 1.842521 2.203219 1.336527 2.292456 1.299420 1.207701 1.969692 1.861255 1.116925 1.103897 1.805002 1.025454 1.325222 1.268971 1.229155 1.537612 1.338302 1.425124 1.223846 1.103115 1.357392 1.309457 1.246088 1.743306 1.285819 1.509741 1.659970 1.516518 1.421058 1.490964 1.414998 1.294506 1.328440 2.021270 1.345650 1.300815 1.852527 1.662874 2.002464 1.847159 1.701863 1.739802 2.060279 1.591478 1.977499 2.249170 2.231988 2.254203 2.364324 2.081809 2.144816 1.554692 2.329257 3.243933 1.907324 2.130727 2.098960 2.425528 2.953649 2.745482 2.352159 2.092569 2.183244 2.190529 2.474223 2.690311 2.666762 3.040454 2.699142 2.782677 2.939633 3.387374 2.940748 2.838887 2.898862 3.042437 2.993228 2.959085 3.000683 2.924750 2.708128 2.808201 2.562778 2.946738 2.812625 2.672797 2.595226 2.633803 2.773373 2.783143 2.683165 2.749348 2.890607 2.857961 3.509321 3.315961 3.722146 5.027060 6.407941 57.408154 57.394756 57.414342 57.407387 57.407564 57.393158 57.393027 57.377885 57.396481 57.382497 80.072028 80.073434 105.845868 135.434707 6.693463600304D+02 PT3082S 2018-03-29T03:45:12.000+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 F O N N C C C C C C C C C C H H H H H H H H H H H H H -0.178022 -0.268045 -0.428872 -0.513500 -0.029893 -0.680685 -0.697264 0.294129 0.481751 -0.421674 -0.282513 -0.372679 -0.406606 0.323731 0.251309 0.272858 0.218566 0.199747 0.243874 0.240148 0.221334 0.200215 0.285813 0.226164 0.313075 0.252758 0.254282 0.00000 -9.98068 -9.96144 -9.94734 -9.92027 -9.91840 -9.91353 -9.90631 -9.89979 -9.88663 -1.09076 -0.96326 -0.87047 -0.84567 -0.78080 -0.71492 -0.68957 -0.67422 -0.62747 -0.59188 -0.57374 -0.54291 -0.53873 -0.51329 -0.48934 -0.46607 -0.43157 -0.42356 -0.40865 -0.40222 -0.39557 -0.38693 -0.38159 -0.36712 -0.36550 -0.35150 -0.34999 -0.33924 -0.33552 -0.32580 -0.31162 -0.30417 -0.29930 -0.26524 -0.23599 -0.22170 -0.21351 -0.18918 -0.04679 -0.03716 0.01314 0.02326 0.05400 0.07322 0.09130 0.09885 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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 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 -24.26383 -18.73281 -14.04488 -14.02754 -10.03315 -9.98068 -9.96144 -9.94734 -9.92027 -9.91840 -9.91353 -9.90631 -9.89979 -9.88663 -1.09076 -0.96326 -0.87047 -0.84567 -0.78080 -0.71492 -0.68957 -0.67422 -0.62747 -0.59188 -0.57374 -0.54291 -0.53873 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13098 0.86134 1.02498 0.91720 1.10754 1.41093 1.39833 0.35635 0.49400 0.51070 1.13250 0.85923 0.96959 0.85945 1.30089 1.01255 1.07546 0.44856 0.22890 0.41093 1.15914 0.83119 0.81945 0.71954 0.94810 0.97158 1.19473 0.12350 0.16770 0.49451 1.15908 0.83120 0.81654 0.74702 0.95913 0.97262 1.20006 0.15215 0.16148 0.49683 1.17439 0.81422 0.73611 0.52980 0.77536 0.88677 0.91450 0.00176 0.08320 0.09691 1.17426 0.81433 0.72712 0.68032 0.92457 0.91269 0.86792 0.22745 0.19877 0.13893 1.17425 0.81432 0.72450 0.69942 0.89841 0.89464 0.91630 0.18650 0.19294 0.20694 1.17448 0.81443 0.79176 0.12096 0.85064 0.85845 0.78637 0.10714 0.05036 0.15671 1.17439 0.81414 0.76522 0.30685 0.81355 0.94475 0.81242 -0.09799 -0.21430 0.19354 1.17433 0.81414 0.74613 0.54575 0.90884 0.91682 0.80210 0.10501 0.14136 0.26766 1.17435 0.81411 0.75197 0.54937 0.93450 0.92145 0.76842 0.05216 0.10746 0.23369 1.17435 0.81417 0.75086 0.53336 0.92828 0.91658 0.78565 0.09159 0.10067 0.25002 1.17435 0.81413 0.75038 0.55313 0.91502 0.93612 0.77758 0.05120 0.13813 0.25428 1.17451 0.81403 0.77841 0.32185 0.68368 0.95346 0.85388 0.01471 -0.10338 0.19668 0.51228 0.23964 0.49822 0.22152 0.50978 0.27911 0.50984 0.29572 0.50882 0.23525 0.50967 0.25666 0.50924 0.26417 0.50985 0.29135 0.49984 0.21324 0.51543 0.26493 0.50366 0.18241 0.51016 0.23721 0.50965 0.23766 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 F O N N C C C C C C C C C C H H H H H H H H H H H H H -0.212352 -0.298055 -0.429441 -0.496109 -0.013004 -0.666349 -0.708218 0.288706 0.487445 -0.422147 -0.307475 -0.345515 -0.364321 0.312169 0.248080 0.280258 0.211110 0.194434 0.255934 0.233665 0.226584 0.198791 0.286918 0.219644 0.313931 0.252627 0.252686 0.00000 -1.67043641e+00 -1.72338995e+00 2.50548835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2458 -4.3804 0.6368 6.1336 -84.5802 -74.7659 -86.3230 3.0339 -0.7640 -0.8171 -2.6905 7.1238 -4.4333 3.0339 -0.7640 -0.8171 -88.9003 -9.6093 -4.5453 29.7280 -18.3853 -3.5575 11.8530 3.1543 2.7515 -1.1043 -5462.7766 -481.6064 -207.1812 -128.7767 4.7712 3.2289 -22.3458 -6.8044 -13.8967 -893.6557 -927.1187 -129.8666 -24.1853 -9.9505 -2.0038 0 -672.62844 6.289E-9 1.415E-5 -2.000328,5.2963543,-3.2960263,2.2556069,-0.5680363,-0.6075172 C01 [X(C10H13F1N2O1)] -1.6704364 -1.72339 0.2505488 @ -0.000030519 0.000003261 -0.000007366 0.000004620 -0.000015799 -0.000006237 -0.000000540 -0.000006698 -0.000021393 -0.000007541 -0.000031121 -0.000014843 -0.000002145 0.000011130 0.000013171 0.000014295 -0.000017907 -0.000006081 0.000002363 0.000000586 0.000008292 0.000005075 0.000063005 0.000033164 0.000015947 0.000011716 0.000017839 0.000007702 0.000000225 0.000005489 -0.000008235 -0.000007614 -0.000028492 -0.000018232 0.000000672 0.000001797 -0.000015929 0.000009503 -0.000005847 0.000048271 0.000018470 0.000000401 -0.000002682 -0.000016121 0.000002334 0.000001251 -0.000007020 0.000015182 -0.000009144 -0.000000037 -0.000005130 -0.000006560 -0.000007435 0.000007333 0.000001890 0.000010620 0.000001087 -0.000000086 -0.000015164 -0.000005262 -0.000008353 -0.000007486 -0.000000546 0.000002235 -0.000011318 0.000004109 0.000001393 -0.000002683 -0.000014443 0.000001790 0.000000989 0.000006301 -0.000000453 0.000004827 0.000006369 0.000006102 0.000001001 0.000000601 -0.000002515 0.000010396 -0.000007831 183.11820319999993 AuxInfo=1/0/N:6,7,12,13,10,11,5,14,9,8,1,3,4,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:27FO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s3s4;s4;s9;s9;s10;s11;s1s12s13;s5;s3;s6;s6;s6;s7;s7;s7;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000285279 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.11820319999993 0 1 AuxInfo=1/0/N:6,7,12,13,10,11,5,14,9,8,1,3,4,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:27FO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s3s4;s4;s9;s9;s10;s11;s1s12s13;s5;s3;s6;s6;s6;s7;s7;s7;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1652.inp" -scrdir="/scratch/" chk=000285279-Freq.chk nprocshared=4 mem=3GB #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 000285279 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000091 0.000031 0.102354 0.033190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.409548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 839.9749774912 166 388 166 52 52 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 27 27 27 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 0 183.11820319999993 AuxInfo=1/0/N:6,7,12,13,10,11,5,14,9,8,1,3,4,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:27FO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s3s4;s4;s9;s9;s10;s11;s1s12s13;s5;s3;s6;s6;s6;s7;s7;s7;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.615327 0.000000 7.910536 2.333913 0.000000 5.638544 2.367814 2.344807 0.000000 9.130986 2.843812 1.481940 3.737090 0.000000 9.584099 3.386501 2.502427 4.470103 1.547290 0.000000 10.318935 4.259905 2.465044 4.757989 1.541545 2.564844 0.000000 6.635427 1.269388 1.393016 1.410437 2.502731 3.266065 3.738690 0.000000 4.219115 2.992365 3.715450 1.421109 5.025805 5.643222 6.134640 2.541815 0.000000 3.704561 4.394486 4.747619 2.429390 6.165151 6.806237 7.114315 3.780418 1.422958 0.000000 3.717000 2.898908 4.432543 2.502015 5.500289 5.979853 6.786261 3.064519 1.422744 2.457237 0.000000 2.424076 5.392097 6.077880 3.734346 7.453030 8.031612 8.469062 4.995640 2.463743 1.409425 2.845413 0.000000 2.428149 4.254792 5.830657 3.774698 6.909330 7.340299 8.192751 4.472010 2.451458 2.822805 1.410929 2.459553 0.000000 1.413155 5.305026 6.502066 4.225559 7.742583 8.233823 8.913879 5.242394 2.805960 2.416071 2.429797 1.404691 1.404068 0.000000 9.014891 2.494349 2.076995 3.952889 1.105122 2.163383 2.179019 2.596513 5.085591 6.338558 5.325117 7.538119 6.704305 7.664880 0.000000 8.139567 3.245056 1.021894 2.521378 2.152931 3.030084 2.616863 2.109208 3.935881 4.708938 4.906786 6.101096 6.251296 6.729378 2.960999 0.000000 10.522459 4.141912 3.456765 5.494965 2.193646 1.105570 2.832983 4.215282 6.644044 7.853125 6.872535 9.058763 8.219462 9.190442 2.505059 4.005097 0.000000 9.890553 4.122825 2.810408 4.705914 2.201595 1.106491 2.822547 3.732317 5.922051 6.933863 6.434473 8.195390 7.773653 8.534859 3.094455 2.975660 1.791478 0.000000 8.883038 2.870791 2.734543 4.198730 2.186479 1.103112 3.516136 3.014702 5.174853 6.403785 5.315816 7.521040 6.614262 7.582198 2.494224 3.401859 1.789494 1.797141 0.000000 10.224657 4.448476 2.718551 4.750643 2.197289 3.527805 1.104421 3.872069 6.092964 6.996557 6.797624 8.341421 8.172931 8.831590 2.520411 2.811404 3.833942 3.846619 4.361604 0.000000 11.225276 4.912599 3.425692 5.741673 2.183018 2.799171 1.103891 4.606490 7.084468 8.133734 7.614654 9.466245 9.021676 9.831099 2.534056 3.681928 2.616676 3.143823 3.811293 1.790005 0.000000 10.600231 4.874676 2.760138 4.964833 2.199130 2.840552 1.108118 4.146935 6.381925 7.218534 7.191223 8.610292 8.585003 9.187276 3.107399 2.517970 3.218120 2.648179 3.841267 1.796684 1.782179 0.000000 6.104927 3.246562 2.463721 1.021942 3.945284 4.746361 4.691874 2.086691 2.071702 2.529484 3.377913 3.936546 4.523149 4.717722 4.361772 2.213890 5.799820 4.791331 4.663159 4.620393 5.753474 4.709282 0.000000 4.587457 4.911742 4.736660 2.642739 6.212191 6.910629 6.969127 4.051331 2.188724 1.097473 3.453462 2.167197 3.920269 3.410362 6.533704 4.466449 7.985144 6.902486 6.656298 6.810596 8.038622 6.934188 2.292905 0.000000 4.607785 2.170734 4.145071 2.743796 4.970434 5.377069 6.348681 2.762242 2.174428 3.441909 1.091012 3.936318 2.183553 3.426865 4.648024 4.814700 6.168081 5.974228 4.649730 6.428358 7.066872 6.870160 3.746022 4.350105 0.000000 2.651048 6.434710 6.933301 4.616630 8.352994 8.947578 9.281947 5.946751 3.461915 2.188401 3.938874 1.093615 3.444383 2.172172 8.499132 6.840351 9.998126 9.033301 8.479744 9.117210 10.312259 9.346170 4.638507 2.513708 5.029824 0.000000 2.651991 4.702231 6.552973 4.677693 7.488844 7.836357 8.838896 5.164424 3.449065 3.916632 2.182782 3.442423 1.094010 2.168249 7.167570 7.079688 8.630880 8.355455 7.027435 8.848784 9.589177 9.309897 5.504432 5.014056 2.532131 4.334368 0.000000 C10H13FN2O 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 0 183.11820319999993 AuxInfo=1/0/N:6,7,12,13,10,11,5,14,9,8,1,3,4,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:27FO1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s3s4;s4;s9;s9;s10;s11;s1s12s13;s5;s3;s6;s6;s6;s7;s7;s7;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4671553 0.2386744 0.2249147 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= 6105 NPrTT= 31209 LenC2= 5408 LenP2D= 18096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.66D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -672.319211827335 -672.217109035351 0.102102791984 -672.496827826265 -0.279718790914 -672.532632635840 -0.035804809575 -672.621064874838 -0.088432238998 -672.627604284776 -0.006539409938 -672.628215116054 -0.000610831278 -672.628298524558 -0.000083408504 -672.628311586328 -0.000013061770 -672.628423142314 -0.000111555986 -672.628423149087 -0.000000006773 -672.628423297647 -0.000000148559 -672.628423324343 -0.000000026696 -672.628423340252 -0.000000015909 -672.628423341197 -0.000000000945 -672.628423341228 -0.000000000031 -672.628423341238 -0.000000000010 -672.628423341 17 6.693464934842e+02 -3.252048667499e+03 1.070098773182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407311. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.06D-15 1.19D-09 XBig12= 3.45D+02 1.40D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 1.09D+02 3.15D+00. 81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 6.48D-01 8.19D-02. 81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 2.18D-04 1.81D-03. 51 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 3.78D-08 2.48D-05. 7 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 5.95D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 1.21D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 384 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.418 1.595 121.397 -1.452 6.992 70.380 318.074 7.431 255.144 -4.110 27.962 106.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT985.900S 2018-03-29T03:49:26.000+02:00 -24.26382 -18.73280 -14.04488 -14.02754 -10.03315 -9.98067 -9.96143 -9.94734 -9.92026 -9.91839 -9.91352 -9.90630 -9.89980 -9.88662 -1.09076 -0.96325 -0.87047 -0.84567 -0.78080 -0.71492 -0.68956 -0.67422 -0.62747 -0.59187 -0.57373 -0.54291 -0.53873 -0.51329 -0.48934 -0.46607 -0.43157 -0.42355 -0.40865 -0.40222 -0.39557 -0.38692 -0.38159 -0.36712 -0.36550 -0.35150 -0.34999 -0.33923 -0.33552 -0.32580 -0.31162 -0.30417 -0.29930 -0.26523 -0.23599 -0.22169 -0.21351 -0.18918 -0.04678 -0.03715 0.01314 0.02326 0.05401 0.07323 0.09131 0.09886 0.10262 0.10996 0.11380 0.12388 0.14192 0.14557 0.15259 0.15502 0.16153 0.17089 0.17479 0.17897 0.18572 0.19550 0.20848 0.22309 0.23630 0.25595 0.26649 0.26878 0.27175 0.27737 0.28302 0.29313 0.30193 0.31981 0.32330 0.32601 0.33019 0.33483 0.34134 0.35784 0.35840 0.36964 0.37429 0.38211 0.39337 0.40234 0.40997 0.41344 0.42786 0.42866 0.44082 0.46366 0.48250 0.48635 0.50518 0.51535 0.54590 0.57741 0.60438 0.61031 0.62397 0.63007 0.65028 0.65067 0.69643 0.71218 0.77675 0.79248 0.81019 0.83598 0.85041 0.87953 0.89925 0.90268 0.90615 0.94255 0.94998 0.96335 0.98651 0.99993 1.01243 1.02169 1.04156 1.06029 1.06671 1.09362 1.10195 1.11524 1.12475 1.16192 1.19771 1.22085 1.25323 1.29500 1.35498 1.41769 1.42725 1.49408 1.72035 1.94282 22.26474 22.39258 22.50501 22.50692 22.56263 22.61089 22.62277 22.63089 22.67720 22.76070 31.47063 31.51831 41.55873 53.00004 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 F O N N C C C C C C C C C C H H H H H H H H H H H H H -0.212358 -0.298093 -0.429410 -0.496134 -0.013161 -0.666192 -0.708220 0.288725 0.487588 -0.422075 -0.307562 -0.345519 -0.364306 0.312167 0.248106 0.280255 0.211082 0.194404 0.255912 0.233672 0.226592 0.198813 0.286927 0.219616 0.313891 0.252616 0.252664 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 F O N N C C C C C C C C C C -0.212358 -0.298093 -0.149154 -0.209207 0.234945 -0.004795 -0.049144 0.288725 0.487588 -0.202458 0.006330 -0.092903 -0.111642 0.312167 0.00000 1.69327074e+00 1.67600402e+00 3.83514315e-01 2.00418178e+02 1.59480389e+00 1.21396793e+02 -1.45228039e+00 6.99208268e+00 7.03803415e+01 -8.6379 0.0010 0.0010 0.0010 3.9455 10.7436 35.4585 42.6473 67.8007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6914 42.0849 67.7930 81.3886 97.9014 162.9599 201.1206 214.9930 235.6171 254.2578 306.5839 320.4548 360.9395 377.4515 399.4847 413.5801 420.7674 457.8561 511.8464 525.0921 570.9640 624.8313 703.2398 708.2188 724.1774 762.8992 801.6464 819.4027 841.2593 866.7156 919.1552 921.1427 931.7554 950.6080 973.6949 999.4339 1033.0560 1109.8291 1141.6917 1147.1264 1156.0048 1181.5284 1193.8858 1217.3634 1270.4068 1293.4020 1310.6500 1350.8165 1370.5269 1377.0021 1395.7284 1409.2484 1458.9780 1465.9256 1469.3449 1484.6696 1486.4433 1497.5553 1509.9354 1604.6317 1620.6574 1639.7001 2974.3764 2979.6391 3031.3822 3067.8242 3079.7294 3092.9801 3097.4082 3118.3242 3168.3308 3176.0057 3196.7682 3526.7553 3537.4419 4.0445 3.6318 4.5443 4.5909 4.7331 4.8554 3.2346 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