Gaussian 09 GINC-KIMIK2073 CBGUSER 000102792 EM64L-G09RevD.01 26-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 169.06690319999996 0 1 AuxInfo=1/0/N:12,7,9,8,10,11,1,6,3,4,5,2/CRV:5.3,6.3,10.1,11.1/rA:22FOOO1O1NCCCC3C3CHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s3s4s8;s2s5s9;s2;s7;s7;s8;s9;s6;s6;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24475.inp" -scrdir="/scratch/" chk=000102792.chk nprocshared=4 mem=3GB #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 000102792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 12 12 12 9 11 12 10 19 10 11 8 17 18 8 9 13 14 10 15 11 16 20 21 22 1.3629 1.3634 1.431 1.3584 0.981 1.2248 1.2244 1.4667 1.0198 1.0196 1.5369 1.5304 1.0982 1.0977 1.5177 1.0951 1.5087 1.0954 1.0942 1.0932 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 8 8 17 8 8 8 9 9 13 6 6 6 7 7 10 1 1 1 7 7 11 3 3 4 2 2 5 2 2 2 20 20 21 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 19 17 18 18 9 13 14 13 14 14 7 10 15 10 15 15 7 11 16 11 16 16 4 8 8 5 9 9 20 21 22 21 22 22 115.4971 111.8805 109.7999 109.3384 105.7191 114.7796 109.1052 109.0789 107.4835 109.1083 107.0022 109.9978 106.3147 107.7657 111.9403 111.5163 109.0895 108.5844 110.6034 106.1466 113.4448 110.0499 107.7619 122.655 112.3912 124.9417 126.1049 110.2566 123.6274 110.2228 108.1195 110.2645 108.7198 110.7186 108.7281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 19 19 17 17 17 18 18 18 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 6 6 7 7 15 15 1 1 7 7 16 16 2 2 2 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 12 12 12 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 9 20 21 22 4 8 7 10 15 7 10 15 6 10 15 6 10 15 6 10 15 1 11 16 1 11 16 1 11 16 3 4 3 4 3 4 2 5 2 5 2 5 0.0056 178.8231 -61.3445 179.943 61.1966 0.541 179.3292 55.4004 -65.9867 177.1661 -60.163 178.4499 61.6027 179.7342 -62.3046 60.2292 -59.5962 58.365 -179.1012 56.9707 174.9319 -62.5343 65.9372 -57.4625 -178.2753 -55.6207 -179.0204 60.1668 -171.3151 65.2852 -55.5276 -144.1232 34.6322 95.7405 -85.504 -28.1644 150.591 176.8212 -4.3262 -60.8924 117.9601 61.2016 -119.9459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4043 LenP2D= 14088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.05D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00414 0.00430 0.00499 0.00999 0.01150 0.01885 0.02129 0.02207 0.03295 0.04040 0.04119 0.04610 0.04781 0.04866 0.05125 0.06149 0.06792 0.09155 0.10190 0.10740 0.11179 0.12952 0.15193 0.15651 0.15881 0.16011 0.16049 0.16324 0.17203 0.18258 0.19129 0.22327 0.23481 0.24066 0.24714 0.25030 0.25529 0.26403 0.29403 0.30361 0.30979 0.33751 0.33890 0.34107 0.34202 0.34307 0.34328 0.34373 0.34710 0.36064 0.40276 0.43484 0.44393 0.47079 0.50527 0.51620 0.52332 0.90550 0.93185 RFO step: Lambda=-1.89648943D-07. 1 2 3 0.00168099 0.00000230 0.00000000 0.00000225 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.75614 2.64469 2.80841 2.62977 1.88068 2.36072 2.34761 2.76650 1.93432 1.92928 2.96898 2.90426 2.09107 2.09005 2.88566 2.08537 2.90541 2.09515 2.08332 2.07595 2.08393 2.01274 1.92827 1.99654 2.02292 2.00827 2.06065 1.89462 1.86388 1.87424 1.87993 1.88433 1.97045 1.87805 1.92193 1.92080 1.88683 1.88417 1.90904 1.88039 1.84669 2.04012 1.90328 1.87466 2.15746 1.93527 2.19039 2.16704 1.90090 2.21325 1.91849 1.82900 1.92209 1.94290 1.90795 1.94233 -0.00418 -3.08192 -1.06776 3.12600 1.03540 0.13685 -2.99326 1.42490 -0.69807 -2.74761 -0.97507 -3.09805 1.13560 -3.07242 -0.97376 1.08025 -0.93574 1.16292 -3.06626 1.09190 -3.09263 -1.03863 1.30040 -0.84144 -2.97086 -0.84657 -2.98841 1.16535 -2.87216 1.26919 -0.86023 -2.51611 0.63722 1.61345 -1.51640 -0.44220 2.71114 -2.89056 0.31703 -0.73399 2.47360 1.41027 -1.66533 0.00004 0.00005 0.00001 -0.00008 0.00001 0.00004 -0.00002 0.00001 0.00005 0.00006 0.00003 0.00006 0.00000 0.00000 0.00008 0.00001 0.00005 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00007 -0.00002 -0.00005 -0.00002 0.00000 0.00001 -0.00005 -0.00005 0.00003 0.00011 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00005 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00006 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00014 0.00012 -0.00004 -0.00014 -0.00009 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00014 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 -0.00013 0.00000 -0.00001 -0.00035 -0.00023 0.00008 0.00001 0.00009 0.00006 0.00000 -0.00006 -0.00012 0.00011 0.00004 0.00014 -0.00011 -0.00004 0.00014 -0.00009 -0.00029 0.00012 0.00018 -0.00001 0.00008 -0.00007 0.00007 -0.00007 0.00000 -0.00004 0.00001 0.00003 -0.00006 0.00010 -0.00005 0.00002 -0.00013 -0.00061 -0.00052 -0.00048 -0.00056 -0.00036 0.00039 0.00047 0.00061 0.00096 0.00104 0.00118 -0.00008 -0.00025 -0.00027 -0.00005 -0.00022 -0.00025 -0.00001 -0.00018 -0.00020 0.00055 0.00062 0.00049 0.00053 0.00059 0.00046 0.00045 0.00052 0.00039 0.00095 0.00115 0.00108 0.00128 0.00095 0.00115 -0.00056 -0.00072 -0.00071 -0.00087 -0.00061 -0.00077 0.00007 0.00004 0.00010 0.00008 0.00001 -0.00006 -0.00004 0.00011 0.00013 0.00017 0.00008 0.00016 0.00000 0.00000 0.00015 -0.00001 0.00008 0.00000 0.00000 0.00004 -0.00001 -0.00012 -0.00004 -0.00038 -0.00021 -0.00051 0.00029 -0.00015 -0.00018 -0.00012 0.00010 0.00004 -0.00024 -0.00014 0.00014 0.00040 -0.00007 -0.00007 -0.00012 0.00000 -0.00008 0.00032 -0.00004 -0.00012 0.00007 -0.00024 0.00017 -0.00002 0.00001 0.00001 -0.00011 -0.00016 -0.00006 -0.00003 0.00023 0.00011 0.00033 0.00029 -0.00279 -0.00260 -0.00261 0.00011 -0.00021 0.00197 0.00172 0.00181 0.00351 0.00326 0.00335 0.00036 0.00030 0.00040 0.00029 0.00023 0.00032 0.00017 0.00011 0.00020 -0.00059 -0.00073 -0.00078 -0.00050 -0.00064 -0.00068 -0.00054 -0.00068 -0.00072 0.00011 -0.00021 0.00025 -0.00007 0.00016 -0.00016 0.00005 0.00001 0.00013 0.00008 0.00020 0.00016 0.00008 0.00006 0.00024 0.00019 -0.00003 -0.00020 -0.00013 0.00011 0.00012 0.00015 0.00010 0.00015 -0.00003 -0.00003 0.00017 0.00000 -0.00006 -0.00003 -0.00002 0.00002 -0.00005 -0.00013 -0.00016 -0.00038 -0.00022 -0.00086 0.00007 -0.00007 -0.00017 -0.00003 0.00016 0.00004 -0.00030 -0.00026 0.00025 0.00043 0.00007 -0.00018 -0.00016 0.00014 -0.00017 0.00003 0.00008 0.00006 0.00005 -0.00015 0.00010 0.00005 -0.00005 0.00001 -0.00015 -0.00015 -0.00003 -0.00009 0.00033 0.00006 0.00036 0.00016 -0.00340 -0.00312 -0.00310 -0.00044 -0.00057 0.00236 0.00219 0.00242 0.00447 0.00430 0.00453 0.00029 0.00005 0.00012 0.00024 0.00000 0.00008 0.00016 -0.00007 0.00000 -0.00004 -0.00012 -0.00029 0.00003 -0.00005 -0.00022 -0.00008 -0.00016 -0.00034 0.00106 0.00094 0.00134 0.00121 0.00111 0.00099 -0.00051 -0.00072 -0.00058 -0.00079 -0.00041 -0.00062 2.75622 2.64475 2.80865 2.62996 1.88065 2.36052 2.34748 2.76661 1.93444 1.92943 2.96908 2.90441 2.09104 2.09002 2.88583 2.08536 2.90535 2.09512 2.08330 2.07597 2.08388 2.01261 1.92810 1.99616 2.02270 2.00741 2.06072 1.89455 1.86371 1.87421 1.88009 1.88437 1.97014 1.87779 1.92218 1.92123 1.88690 1.88399 1.90888 1.88053 1.84651 2.04015 1.90336 1.87472 2.15751 1.93511 2.19050 2.16709 1.90085 2.21326 1.91834 1.82886 1.92206 1.94281 1.90828 1.94239 -0.00383 -3.08176 -1.07115 3.12288 1.03230 0.13641 -2.99383 1.42726 -0.69588 -2.74519 -0.97060 -3.09374 1.14013 -3.07213 -0.97371 1.08037 -0.93550 1.16292 -3.06619 1.09206 -3.09270 -1.03863 1.30036 -0.84156 -2.97115 -0.84654 -2.98846 1.16513 -2.87224 1.26902 -0.86057 -2.51505 0.63816 1.61479 -1.51519 -0.44108 2.71212 -2.89107 0.31631 -0.73457 2.47281 1.40986 -1.66594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000029 0.006293 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.722666e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 12 12 12 9 11 12 10 19 10 11 8 17 18 8 9 13 14 10 15 11 16 20 21 22 1.4585 1.3995 1.4861 1.3916 0.9952 1.2492 1.2423 1.464 1.0236 1.0209 1.5711 1.5369 1.1065 1.106 1.527 1.1035 1.5375 1.1087 1.1024 1.0985 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 8 8 17 8 8 8 9 9 13 6 6 6 7 7 10 1 1 1 7 7 11 3 3 4 2 2 5 2 2 2 20 20 21 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 19 17 18 18 9 13 14 13 14 14 7 10 15 10 15 15 7 11 16 11 16 16 4 8 8 5 9 9 20 21 22 21 22 22 115.3213 110.4816 114.3932 115.9047 115.0652 118.0667 108.5538 106.7925 107.3861 107.7121 107.9643 112.8982 107.6045 110.1185 110.0536 108.1072 107.9548 109.38 107.7383 105.8075 116.8901 109.0497 107.4099 123.6134 110.8827 125.5004 124.1625 108.9134 126.8099 109.9216 104.7943 110.1274 111.32 109.3176 111.2873 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 11 11 11 19 19 17 17 17 18 18 18 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 6 6 7 7 15 15 1 1 7 7 16 2 2 2 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 11 11 12 12 12 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 5 9 20 21 22 4 8 7 10 15 7 10 15 6 10 15 6 10 15 6 10 15 1 11 16 1 11 16 1 11 16 3 4 3 4 3 4 2 5 2 5 2 -0.2397 -176.5812 -61.1779 179.1066 59.3241 7.8411 -171.5013 81.641 -39.9966 -157.4264 -55.8676 -177.5052 65.065 -176.0365 -55.7922 61.8935 -53.6138 66.6305 -175.6838 62.5611 -177.1946 -59.5089 74.5072 -48.2111 -170.2179 -48.5051 -171.2233 66.7698 -164.5626 72.7192 -49.2877 -144.1625 36.5101 92.444 -86.8833 -25.3361 155.3366 -165.617 18.1643 -42.0545 141.7268 80.8024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 169.06690319999996 AuxInfo=1/0/N:12,7,9,8,10,11,1,6,3,4,5,2/CRV:5.3,6.3,10.1,11.1/rA:22FOOO1O1NCCCC3C3CHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s3s4s8;s2s5s9;s2;s7;s7;s8;s9;s6;s6;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.546152 0.000000 2.762524 4.533367 0.000000 3.454847 5.692292 2.267375 0.000000 2.679986 2.307615 3.210540 5.030362 0.000000 4.304993 4.639257 3.523212 2.754527 5.074081 0.000000 2.351439 2.926797 3.282866 3.258792 3.488304 2.460722 0.000000 2.992083 3.565070 2.391552 2.435824 3.652855 1.466722 1.536904 0.000000 1.362940 2.357782 3.280764 3.958510 2.412667 3.852612 1.530403 2.583768 0.000000 2.797617 4.591622 1.358397 1.224838 3.903364 2.388623 2.531554 1.517748 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|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 1.13092 0.86137 1.02012 0.92135 1.32502 1.19602 1.42574 0.43888 0.35906 0.48633 1.13229 0.85937 0.94635 0.86857 1.10888 1.15960 1.19054 0.27090 0.32666 0.38269 1.13229 0.85940 0.95246 0.87323 1.21847 1.05516 1.20118 0.42174 0.24636 0.42562 1.13249 0.85920 0.97546 0.83554 1.06247 1.25076 1.08458 0.21712 0.42819 0.37431 1.13252 0.85913 0.98017 0.84399 1.18732 1.10649 1.09122 0.39979 0.29258 0.28961 1.15942 0.83092 0.84814 0.79819 1.00821 0.90874 1.14077 0.24254 0.14994 0.41974 1.17428 0.81411 0.73128 0.62519 0.89516 0.89657 0.89114 0.15451 0.18700 0.11774 1.17428 0.81408 0.73375 0.58300 0.88082 0.82677 0.92079 0.11947 0.06176 0.12849 1.17434 0.81395 0.75749 0.53472 0.86214 0.74519 0.96765 0.05341 0.02382 0.11758 1.17459 0.81390 0.81234 0.19406 0.86258 0.84898 0.74709 0.10379 0.11321 0.13452 1.17452 0.81394 0.80726 0.22431 0.82870 0.79922 0.85882 0.10724 0.09991 0.10097 1.17427 0.81434 0.75107 0.66203 0.83614 0.98850 0.84330 0.12539 0.20555 0.12035 0.51242 0.24124 0.51176 0.25201 0.51762 0.20365 0.51769 0.25718 0.50515 0.22453 0.51124 0.23008 0.47732 0.14110 0.51372 0.24112 0.51559 0.24572 0.51336 0.23999 3.7783 3.0660 -1.2282 5.0184 -72.2836 -67.2266 -66.8214 7.1253 1.6600 -3.5614 -3.5064 1.5506 1.9558 7.1253 1.6600 -3.5614 81.6644 -7.9011 -6.4791 -14.4295 -2.5376 7.0735 -1.9300 -6.3929 0.3306 27.0955 -1726.5582 -508.5717 -339.0129 49.9933 32.2578 33.6854 -31.1558 -20.2672 1.6473 -361.5254 -328.7207 -153.4945 -17.0330 -2.6926 17.1763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.06690319999996 AuxInfo=1/0/N:12,7,9,8,10,11,1,6,3,4,5,2/CRV:5.3,6.3,10.1,11.1/rA:22FOOO1O1NCCCC3C3CHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s3s4s8;s2s5s9;s2;s7;s7;s8;s9;s6;s6;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.630028 0.000000 2.990798 3.872882 0.000000 3.476018 5.317495 2.328512 0.000000 2.779456 2.335495 3.325726 5.166287 0.000000 4.480717 4.445915 3.558051 2.822144 5.548930 0.000000 2.444737 2.855249 3.255031 3.292431 3.724333 2.530117 0.000000 3.227039 3.264786 2.404863 2.471427 4.096971 1.463967 1.571116 0.000000 1.458484 2.391102 3.244268 3.941906 2.489166 3.938068 1.536867 2.665050 0.000000 2.957423 4.139627 1.391616 1.249239 4.131097 2.413969 2.538806 1.527026 3.106379 0.000000 2.420204 1.399510 3.169358 4.676468 1.242299 4.577840 2.619767 3.177754 1.537477 3.589721 0.000000 4.849065 1.486149 4.645030 6.436246 2.750878 5.574337 4.304929 4.449445 3.773519 5.202900 2.438519 0.000000 2.571445 3.915269 3.793064 3.153684 4.535031 2.730371 1.106546 2.190712 2.145395 2.819806 3.525039 5.382877 0.000000 3.369639 2.692910 4.140524 4.260118 4.180685 2.770704 1.106005 2.166956 2.149295 3.470089 2.954714 4.105019 1.789586 0.000000 3.695829 2.657838 2.431104 3.286143 3.746322 2.114790 2.182632 1.103529 2.924676 2.142082 2.880550 3.602441 3.087165 2.466437 0.000000 2.058492 2.796405 4.345451 4.877412 3.022867 4.697395 2.168752 3.583648 1.108708 4.148907 2.147820 4.134807 2.512081 2.400864 3.856273 0.000000 4.635940 5.270540 3.863331 2.454062 6.127919 1.023596 2.968428 2.104449 4.358814 2.534620 5.209703 6.469655 2.790122 3.378489 2.977026 5.084778 0.000000 5.058846 4.503130 4.411833 3.817102 5.975073 1.020930 2.793466 2.119296 4.274526 3.355330 4.891495 5.604308 3.027840 2.619358 2.521267 4.868427 1.724961 0.000000 3.248447 4.722618 0.995211 2.437532 3.757456 4.326657 4.027438 3.279201 3.868112 1.973892 3.844277 5.433999 4.399352 4.996023 3.417708 4.923422 4.456017 5.246735 0.000000 5.005809 2.130856 4.197967 6.212496 2.747556 5.601302 4.641846 4.454503 4.151003 4.971747 2.731985 1.102448 5.726928 4.634365 3.510167 4.731805 6.481039 5.771330 4.921858 0.000000 5.669011 2.061362 5.372658 6.997865 3.814417 5.700838 4.701554 4.795165 4.449008 5.767849 3.318090 1.098547 5.780396 4.266270 3.892385 4.730714 6.664382 5.548396 6.236137 1.817373 0.000000 5.087826 2.133691 5.304163 7.151987 2.722495 6.505257 4.934968 5.300036 4.109090 5.949907 2.721786 1.102767 5.950425 4.761728 4.553435 4.269295 7.353478 6.551169 5.989808 1.798842 1.817283 0.000000 1.3006471 0.6408914 0.5721039 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4044 LenP2D= 14075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.12D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -689.018344695123 -689.100992499057 -0.082647803934 -689.179387640449 -0.078395141392 -688.635525712378 0.543861928071 -689.264267862851 -0.628742150473 -689.303407309784 -0.039139446933 -689.311433382797 -0.008026073013 -689.311577255195 -0.000143872398 -689.311582024756 -0.000004769561 -689.311591508672 -0.000009483916 -689.311603704651 -0.000012195979 -689.311603955748 -0.000000251097 -689.311603870649 0.000000085098 -689.311604044489 -0.000000173840 -689.311604056021 -0.000000011531 -689.311604056299 -0.000000000279 -689.311604056333 -0.000000000034 -689.311604056352 -0.000000000018 -689.311604056 18 6.872069249252e+02 -3.185073580873e+03 1.026354671964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48648386e+00 1.20626902e+00 -4.83230563e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.029566156 -0.054706967 0.001437189 -0.004354804 0.016648872 -0.018606784 0.018961396 -0.002059226 0.017826505 -0.036395003 -0.001762867 -0.018156732 0.011372736 -0.021300355 0.024710335 -0.001074505 0.010866117 -0.000065775 0.008242822 -0.002572915 -0.003839561 -0.004227818 0.003830385 0.000711384 0.020849960 0.043189560 -0.014815007 0.017824711 0.005938827 0.005949392 -0.017076611 -0.003068129 -0.010446713 0.019275669 0.006614456 0.015167305 -0.004990625 -0.001144491 -0.003643372 0.003508185 0.003750643 0.001261832 0.004775002 -0.002536018 0.003099561 0.005859021 0.006216035 -0.008137210 -0.014232856 -0.004993455 -0.003023216 0.005818305 0.010828419 0.005455654 -0.006647130 -0.009462177 -0.000548849 -0.000630528 -0.003279490 0.006736610 -0.000340498 0.004826667 -0.004384955 0.003048726 -0.005823890 0.003312403 0.054706967 0.014141822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.330861325514 -689.330893764783 -0.000032439269 -689.330892359843 0.000001404941 -689.330894136179 -0.000001776337 -689.330894151139 -0.000000014960 -689.330894169831 -0.000000018692 -689.330894170194 -0.000000000363 -689.330894170327 -0.000000000132 -689.330894170353 -0.000000000027 -689.330894170 9 6.863112404470e+02 -3.164353590881e+03 1.016715125707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -24.258555 -18.825371 -18.814195 -18.777958 -18.770666 -13.982939 -10.044853 -10.040342 -10.008152 -9.963962 -9.958405 -9.926583 -1.081583 -1.024194 -1.020611 -0.949014 -0.942098 -0.821600 -0.740359 -0.681858 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2.701628 2.694193 2.674900 2.757281 2.768599 2.823945 2.777737 2.877719 2.995487 2.883835 3.044202 3.072288 2.930185 2.858916 2.743806 2.666400 3.144476 3.001814 2.728595 2.999811 3.014491 2.976595 2.925857 2.925598 3.155147 3.343180 3.243758 4.913195 5.069359 5.281465 5.237078 6.213582 57.414865 57.401790 57.391025 57.395015 57.398144 57.376387 80.072409 105.853666 105.849454 105.840131 105.841306 135.440047 6.863112404470D+02 PT1317.100S 2017-07-26T14:17:16.000+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 F O O O O N C C C C C C H H H H H H H H H H -0.164803 -0.245853 -0.385932 -0.220118 -0.182826 -0.506601 -0.486977 -0.243190 -0.050301 0.194933 0.185097 -0.520945 0.246345 0.236233 0.278727 0.225129 0.270322 0.258677 0.381577 0.245159 0.238696 0.246651 0.00000 -13.98294 -10.04485 -10.04034 -10.00815 -9.96396 -9.95841 -9.92658 -1.08158 -1.02419 -1.02061 -0.94901 -0.94210 -0.82160 -0.74036 -0.68186 -0.65220 -0.60577 -0.54617 -0.52030 -0.49162 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.25855 -18.82537 -18.81419 -18.77796 -18.77067 -13.98294 -10.04485 -10.04034 -10.00815 -9.96396 -9.95841 -9.92658 -1.08158 -1.02419 -1.02061 -0.94901 -0.94210 -0.82160 -0.74036 -0.68186 -0.65220 -0.60577 -0.54617 -0.52030 -0.49162 -0.47698 -0.46067 -0.44166 -0.42828 -0.42138 -0.41468 -0.40699 -0.39919 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3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|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 1.13101 0.86134 1.02284 0.93311 1.31464 1.17412 1.41892 0.45974 0.39173 0.50128 1.13241 0.85928 0.95096 0.89448 1.12290 1.13059 1.15935 0.33373 0.32422 0.37642 1.13236 0.85936 0.95424 0.88876 1.20725 1.05495 1.18544 0.43387 0.26774 0.42603 1.13254 0.85915 0.97800 0.84967 1.04868 1.22210 1.10385 0.22624 0.41629 0.39418 1.13256 0.85910 0.98140 0.85404 1.13854 1.12214 1.10857 0.37673 0.27758 0.35163 1.15920 0.83128 0.82238 0.76885 0.94675 0.92914 1.22822 0.18768 0.17186 0.55773 1.17432 0.81414 0.73117 0.62893 0.89460 0.88277 0.88268 0.15129 0.14760 0.12638 1.17433 0.81412 0.73350 0.58294 0.88268 0.81964 0.90147 0.08982 0.05516 0.10483 1.17452 0.81393 0.75655 0.58378 0.83644 0.72212 0.94945 0.05703 0.03260 0.12261 1.17469 0.81390 0.81294 0.23352 0.83692 0.84741 0.73502 0.09045 0.13340 0.13260 1.17464 0.81397 0.80912 0.25257 0.81719 0.80458 0.81488 0.11019 0.06297 0.10766 1.17437 0.81433 0.75233 0.67600 0.80874 0.98354 0.83514 0.12280 0.20228 0.13242 0.50686 0.24651 0.50844 0.26977 0.51304 0.21753 0.51040 0.26015 0.49230 0.20537 0.50097 0.22703 0.47029 0.14287 0.50906 0.23850 0.51273 0.25218 0.50946 0.24542 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 F O O O O N C C C C C C H H H H H H H H H H -0.208724 -0.284343 -0.410012 -0.230690 -0.202281 -0.603099 -0.433866 -0.158488 -0.049033 0.189165 0.232215 -0.501954 0.246632 0.221783 0.269426 0.229449 0.302324 0.271999 0.386833 0.252442 0.235092 0.245128 0.00000 1.17286915e+00 1.39664707e+00 -2.93675686e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9811 3.5499 -0.7464 4.6953 -70.6747 -70.1211 -65.0503 5.1611 2.4896 -5.9564 -2.0594 -1.5057 3.5650 5.1611 2.4896 -5.9564 50.5020 1.4727 -1.5577 -20.5598 14.2318 5.1722 2.7474 -8.4608 2.6470 22.0385 -1562.1360 -561.0493 -400.9035 66.2902 37.3014 85.9737 -53.9572 -29.5390 -19.4123 -364.9874 -309.4403 -171.5932 -8.3545 -0.2422 36.6666 0 -689.3308942 9.216E-9 3.728E-5 -1.5310812,-1.1194391,2.6505204,3.837172,1.8509472,-4.4284237 C01 [X(C6H10F1N1O4)] 1.1728691 1.3966471 -0.2936757 @ -0.000019957 -0.000027913 -0.000029115 -0.000035629 0.000053301 0.000056255 -0.000043515 0.000074856 -0.000041663 -0.000038660 -0.000003026 -0.000017307 -0.000012370 0.000021587 0.000015782 0.000041560 -0.000018746 0.000076782 0.000008229 0.000062409 -0.000053445 0.000041274 0.000000436 -0.000034390 -0.000000601 0.000026750 0.000010153 0.000004961 -0.000094951 0.000097491 0.000084845 -0.000087216 -0.000059725 0.000039747 -0.000050891 0.000003085 -0.000005148 0.000002601 0.000006100 -0.000011951 0.000011073 0.000026750 0.000005451 -0.000011101 0.000010883 0.000004489 -0.000010370 -0.000000315 -0.000041568 -0.000015791 -0.000009706 0.000002819 0.000048901 -0.000058806 -0.000006170 -0.000010542 0.000007438 -0.000014858 0.000021563 0.000007954 0.000004715 0.000016800 -0.000004071 -0.000007664 -0.000009730 -0.000010131 169.06690319999996 AuxInfo=1/0/N:12,7,9,8,10,11,1,6,3,4,5,2/CRV:5.3,6.3,10.1,11.1/rA:22FOOO1O1NCCCC3C3CHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s3s4s8;s2s5s9;s2;s7;s7;s8;s9;s6;s6;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000102792 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10FNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.06690319999996 0 1 AuxInfo=1/0/N:12,7,9,8,10,11,1,6,3,4,5,2/CRV:5.3,6.3,10.1,11.1/rA:22FOOO1O1NCCCC3C3CHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s3s4s8;s2s5s9;s2;s7;s7;s8;s9;s6;s6;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16850.inp" -scrdir="/scratch/" chk=000102792-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 (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| 0.000217 0.000064 0.027157 0.009421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.807174e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 771.9963613642 140 328 140 47 47 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 22 22 22 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 0 169.06690319999996 AuxInfo=1/0/N:12,7,9,8,10,11,1,6,3,4,5,2/CRV:5.3,6.3,10.1,11.1/rA:22FOOO1O1NCCCC3C3CHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s3s4s8;s2s5s9;s2;s7;s7;s8;s9;s6;s6;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.630027 0.000000 2.990798 3.872882 0.000000 3.476018 5.317495 2.328512 0.000000 2.779456 2.335494 3.325726 5.166287 0.000000 4.480717 4.445915 3.558051 2.822144 5.548929 0.000000 2.444737 2.855248 3.255031 3.292431 3.724332 2.530117 0.000000 3.227039 3.264786 2.404863 2.471427 4.096970 1.463966 1.571116 0.000000 1.458485 2.391101 3.244268 3.941906 2.489166 3.938067 1.536866 2.665050 0.000000 2.957423 4.139626 1.391616 1.249240 4.131096 2.413969 2.538806 1.527027 3.106379 0.000000 2.420204 1.399509 3.169358 4.676468 1.242299 4.577839 2.619766 3.177753 1.537476 3.589720 0.000000 4.849065 1.486149 4.645029 6.436246 2.750878 5.574337 4.304928 4.449444 3.773519 5.202899 2.438519 0.000000 2.571444 3.915268 3.793064 3.153684 4.535030 2.730370 1.106545 2.190712 2.145395 2.819806 3.525038 5.382877 0.000000 3.369640 2.692910 4.140524 4.260118 4.180685 2.770703 1.106005 2.166955 2.149295 3.470088 2.954714 4.105019 1.789585 0.000000 3.695829 2.657838 2.431104 3.286143 3.746321 2.114790 2.182631 1.103529 2.924676 2.142082 2.880549 3.602441 3.087164 2.466436 0.000000 2.058492 2.796405 4.345451 4.877412 3.022867 4.697394 2.168751 3.583648 1.108708 4.148907 2.147820 4.134807 2.512080 2.400864 3.856273 0.000000 4.635939 5.270540 3.863330 2.454062 6.127918 1.023596 2.968428 2.104449 4.358814 2.534620 5.209702 6.469655 2.790122 3.378488 2.977026 5.084777 0.000000 5.058847 4.503130 4.411833 3.817103 5.975073 1.020931 2.793466 2.119296 4.274526 3.355331 4.891495 5.604308 3.027840 2.619358 2.521267 4.868427 1.724962 0.000000 3.248446 4.722617 0.995211 2.437531 3.757456 4.326656 4.027437 3.279201 3.868112 1.973891 3.844277 5.433999 4.399351 4.996023 3.417708 4.923422 4.456016 5.246735 0.000000 5.005809 2.130856 4.197968 6.212496 2.747556 5.601302 4.641846 4.454503 4.151002 4.971747 2.731985 1.102447 5.726928 4.634365 3.510167 4.731805 6.481040 5.771331 4.921858 0.000000 5.669012 2.061362 5.372659 6.997866 3.814417 5.700838 4.701554 4.795166 4.449008 5.767849 3.318090 1.098547 5.780395 4.266270 3.892386 4.730714 6.664383 5.548396 6.236136 1.817373 0.000000 5.087827 2.133692 5.304163 7.151988 2.722494 6.505257 4.934968 5.300036 4.109090 5.949907 2.721786 1.102768 5.950424 4.761729 4.553436 4.269296 7.353479 6.551169 5.989808 1.798842 1.817283 0.000000 C6H10FNO4 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 0 169.06690319999996 AuxInfo=1/0/N:12,7,9,8,10,11,1,6,3,4,5,2/CRV:5.3,6.3,10.1,11.1/rA:22FOOO1O1NCCCC3C3CHHHHHHHHHH/rB:;;;;;;s6s7;s1s7;s3s4s8;s2s5s9;s2;s7;s7;s8;s9;s6;s6;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3006471 0.6408915 0.5721040 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= 4278 NPrTT= 22018 LenC2= 4044 LenP2D= 14075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.12D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -689.037022914350 -689.111366053166 -0.074343138817 -689.169887124744 -0.058521071578 -688.646296780089 0.523590344656 -689.292961466140 -0.646664686051 -689.315587888137 -0.022626421997 -689.330670812325 -0.015082924188 -689.330900230464 -0.000229418140 -689.330911937613 -0.000011707148 -689.330924077040 -0.000012139428 -689.330896806125 0.000027270916 -689.330896649525 0.000000156599 -689.330896958234 -0.000000308709 -689.330897118615 -0.000000160381 -689.330897139444 -0.000000020828 -689.330897139808 -0.000000000364 -689.330897139844 -0.000000000036 -689.330897139870 -0.000000000026 -689.330897139874 -0.000000000005 -689.330897140 19 6.863112542970e+02 -3.164353577878e+03 1.016715065077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.33D-15 1.45D-09 XBig12= 1.04D+02 5.24D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.33D-15 1.45D-09 XBig12= 8.22D+01 3.56D+00. 66 vectors produced by pass 2 Test12= 6.33D-15 1.45D-09 XBig12= 2.25D-01 4.92D-02. 66 vectors produced by pass 3 Test12= 6.33D-15 1.45D-09 XBig12= 1.42D-04 1.25D-03. 43 vectors produced by pass 4 Test12= 6.33D-15 1.45D-09 XBig12= 1.74D-08 1.54D-05. 4 vectors produced by pass 5 Test12= 6.33D-15 1.45D-09 XBig12= 1.42D-12 1.84D-07. 1 vectors produced by pass 6 Test12= 6.33D-15 1.45D-09 XBig12= 3.92D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 312 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.162 -1.340 85.327 7.322 5.475 71.132 152.028 -3.029 155.653 21.518 17.596 114.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT762.500S 2017-07-26T14:21:00.000+02:00 -24.25855 -18.82537 -18.81419 -18.77797 -18.77067 -13.98294 -10.04485 -10.04035 -10.00815 -9.96396 -9.95841 -9.92659 -1.08158 -1.02419 -1.02061 -0.94901 -0.94210 -0.82160 -0.74036 -0.68186 -0.65220 -0.60577 -0.54617 -0.52029 -0.49162 -0.47698 -0.46067 -0.44166 -0.42829 -0.42138 -0.41468 -0.40700 -0.39919 -0.38828 -0.38670 -0.36497 -0.35274 -0.34259 -0.32987 -0.32670 -0.30260 -0.29941 -0.27859 -0.27359 -0.24330 -0.23828 -0.18786 -0.06366 -0.05410 0.00853 0.03427 0.04801 0.06108 0.08190 0.09828 0.11507 0.12074 0.13012 0.14106 0.15513 0.15982 0.16338 0.17131 0.17813 0.18976 0.19364 0.20370 0.22616 0.23434 0.24438 0.26158 0.27721 0.30023 0.31423 0.32006 0.33610 0.34216 0.36360 0.37605 0.38241 0.39410 0.41243 0.43525 0.44694 0.46023 0.47651 0.49705 0.50092 0.51835 0.57034 0.61809 0.62398 0.63914 0.66095 0.67489 0.72706 0.73998 0.76044 0.78619 0.81561 0.82080 0.83054 0.83538 0.84522 0.86221 0.90494 0.92981 0.96345 0.96771 0.99713 1.01036 1.02328 1.03458 1.04920 1.08025 1.09201 1.10191 1.12328 1.16635 1.23003 1.27286 1.35818 1.45042 1.61634 1.65921 1.71268 1.74545 1.93709 22.34721 22.40650 22.48861 22.53691 22.58932 22.63338 31.48116 41.46082 41.48543 41.53202 41.54033 52.97423 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 F O O O O N C C C C C C H H H H H H H H H H -0.208759 -0.284281 -0.410010 -0.230697 -0.202200 -0.603050 -0.433951 -0.158691 -0.048909 0.189236 0.232073 -0.501998 0.246677 0.221809 0.269504 0.229405 0.302315 0.271995 0.386822 0.252476 0.235105 0.245127 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O O O O N C C C C C C -0.208759 -0.284281 -0.023188 -0.230697 -0.202200 -0.028739 0.034535 0.110813 0.180496 0.189236 0.232073 0.230711 0.00000 -1.00545076e+00 1.45443727e+00 5.34712217e-01 9.41615582e+01 -1.34043754e+00 8.53266584e+01 7.32182361e+00 5.47475165e+00 7.11320540e+01 -11.1931 -6.3541 -0.0008 -0.0001 0.0004 7.4701 24.9468 56.8750 70.2851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6307 56.8458 70.2831 84.9307 95.8903 113.3366 156.0204 187.0741 215.3559 237.1440 282.3705 290.2437 309.5291 325.6739 425.4005 459.5432 495.4067 507.6496 578.9250 587.7058 624.6789 699.4232 741.3500 759.5697 816.0821 867.1259 930.3816 978.9704 1011.8141 1054.0961 1082.1045 1114.1879 1123.2717 1135.5434 1150.1792 1174.3439 1216.1930 1256.6088 1265.7932 1291.9749 1328.4585 1348.5270 1409.7860 1422.0770 1433.7328 1452.8711 1465.2842 1609.5244 1673.0159 1678.8618 2996.6103 3008.8389 3011.7746 3046.7385 3073.3614 3113.0594 3154.4143 3484.7014 3522.8540 3626.0842 5.9293 6.0236 7.7304 3.1101 1.2495 6.7576 4.1289 3.6776 4.9276 1.5845 2.7845 3.0063 4.9370 2.7324 5.0440 4.1371 1.6896 3.2931 1.9633 2.4836 2.8756 4.4936 3.1775 5.1233 4.9674 3.9913 3.8016 4.0980 2.5811 2.6100 3.2489 1.2676 1.8146 3.1258 1.4811 1.9816 1.2566 1.5011 1.5845 1.5116 1.1833 1.3606 1.6467 1.1714 1.1372 1.0496 1.0507 1.2399 10.1273 4.7112 1.0734 1.0295 1.0692 1.0864 1.1019 1.1050 1.1052 1.0447 1.0641 1.0997 0.0021 0.0115 0.0225 0.0132 0.0068 0.0511 0.0592 0.0758 0.1346 0.0525 0.1308 0.1492 0.2787 0.1707 0.5378 0.5148 0.2443 0.5000 0.3877 0.5054 0.6611 1.2952 1.0289 1.7415 1.9492 1.7682 1.9389 2.3140 1.5569 1.7087 2.2415 0.9271 1.3490 2.3747 1.1545 1.6101 1.0951 1.3965 1.4958 1.4866 1.2304 1.4578 1.9283 1.3958 1.3772 1.3054 1.3291 1.8925 16.7011 7.8238 5.6790 5.4912 5.7139 5.9416 6.1320 6.3091 6.4795 7.4742 7.7808 8.5194 0.1709 0.7230 1.8343 2.1085 0.0533 3.1628 4.8043 1.3777 10.2394 44.4987 22.8046 0.0088 14.8823 1.1194 5.4826 25.3894 92.6833 175.1953 43.3179 82.0331 47.1305 54.5762 5.7349 12.1911 1.8000 24.1041 2.0027 18.7188 117.4726 188.4440 46.0696 1.1189 51.2428 169.3852 1.4073 11.2076 4.1285 1.9163 9.1477 14.1725 3.0254 1.7068 4.9202 7.0551 25.4007 14.7802 11.2653 138.5992 190.7098 165.4064 10.4062 27.1616 25.3176 11.9545 19.4503 22.0846 12.7193 10.4142 30.8607 11.1000 9 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