Gaussian 09 GINC-KIMIK2035 CBGUSER 000235025 EM64L-G09RevD.01 18-Dec-2017 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 224.12869999999987 0 1 AuxInfo=1/0/N:17,13,14,9,10,15,7,8,11,12,16,6,5,1,2,4,3/E:(2,3)(4,5)(7,8)(9,10)(14,15)/CRV:2.3,3.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31O1O1OO1NNCCCCC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s5s7;s2s5s8;s9;s10s13;s3s5;s3s4s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s15;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1551.inp" -scrdir="/scratch/" chk=000235025.chk nprocshared=4 mem=7GB #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 000235025 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 15 15 17 17 17 11 12 15 16 16 11 12 15 16 17 28 8 9 11 18 10 12 19 13 20 21 14 22 23 14 24 25 26 27 29 30 31 1.2028 1.2009 1.453 1.398 1.2098 1.4382 1.4401 1.4679 1.3908 1.4795 1.0198 1.5529 1.5381 1.5316 1.1187 1.5382 1.5319 1.1187 1.4996 1.1134 1.109 1.4995 1.1092 1.1137 1.3373 1.0862 1.0863 1.1145 1.1127 1.1024 1.1039 1.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 15 11 11 12 16 16 17 8 8 8 9 9 11 7 7 7 10 10 12 7 7 7 13 13 20 8 8 8 14 14 22 1 1 5 2 2 5 9 9 14 10 10 13 3 3 3 5 5 26 3 3 4 6 6 6 29 29 30 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 12 15 15 17 28 28 9 11 18 11 18 18 10 12 19 12 19 19 13 20 21 20 21 21 14 22 23 22 23 23 5 7 7 5 8 8 14 24 24 13 25 25 5 26 27 26 27 27 4 6 6 29 30 31 30 31 31 117.7044 112.646 122.9182 124.0425 118.2956 118.4773 116.5346 114.9224 105.9203 109.0142 110.1775 108.2842 108.3433 114.9478 106.0011 109.0091 110.1127 108.2878 108.2997 111.2205 110.4007 109.3834 108.6777 111.546 105.4591 111.2571 109.3746 110.4344 111.5543 108.6872 105.3744 123.52 128.6547 107.7727 123.462 128.8389 107.6579 120.2746 116.5183 123.2033 120.2981 116.5022 123.1958 107.13 110.4792 102.4341 111.1788 110.6777 114.3815 123.1352 107.5863 129.2586 112.608 108.8995 110.4596 109.0975 107.954 107.6958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 16 16 16 15 15 12 12 15 15 11 11 15 15 11 11 11 12 12 12 17 17 28 28 16 16 16 28 28 28 9 9 9 11 11 11 18 18 18 8 8 8 11 11 11 18 18 18 8 8 9 9 18 18 7 7 7 12 12 12 19 19 19 7 7 10 10 19 19 7 7 20 20 21 21 8 8 22 22 23 23 9 9 24 24 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 16 16 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 5 26 27 4 6 1 7 1 7 2 8 2 8 3 26 27 3 26 27 3 4 3 4 29 30 31 29 30 31 10 12 19 10 12 19 10 12 19 13 20 21 13 20 21 13 20 21 1 5 1 5 1 5 14 22 23 14 22 23 14 22 23 2 5 2 5 2 5 14 24 14 24 14 24 13 25 13 25 13 25 10 25 10 25 -106.8338 14.4089 136.6574 -16.7947 161.7178 177.9331 0.3676 -9.0058 173.4286 -178.3301 -0.4815 8.6999 -173.4515 -78.609 160.5908 32.3165 93.6579 -27.1422 -155.4166 161.1515 -20.4572 10.7836 -170.8251 -91.0186 147.8384 29.7622 59.9182 -61.2248 -179.301 -0.167 121.6996 -121.9234 -122.0414 -0.1748 116.2022 121.5708 -116.5625 -0.1855 39.104 -81.6222 162.7626 158.6417 37.9156 -77.6997 -83.0292 156.2447 40.6294 -177.5013 -0.1004 57.6319 -124.9672 -60.6609 116.7401 -38.8514 -162.5394 81.9338 -158.4633 77.8487 -37.6782 83.2953 -40.3927 -155.9196 178.085 0.3894 -57.004 125.3003 61.2301 -116.4655 -41.3833 139.2992 80.3514 -98.9661 -163.8009 16.8816 41.2984 -139.4034 163.7368 -16.965 -80.508 98.7902 0.0032 -179.2463 179.2733 0.0239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7719 LenP2D= 25473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.59D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00306 0.00356 0.00548 0.00764 0.00881 0.00935 0.01064 0.01241 0.01403 0.01716 0.01829 0.01836 0.01917 0.03048 0.03145 0.03718 0.04121 0.04520 0.04611 0.05257 0.05625 0.05936 0.05944 0.06688 0.06888 0.07104 0.07202 0.07612 0.07677 0.08576 0.08965 0.09040 0.10171 0.11759 0.12509 0.13528 0.15642 0.15781 0.15930 0.15995 0.16029 0.16120 0.16679 0.20221 0.20777 0.21453 0.21913 0.22549 0.24519 0.24891 0.24995 0.25063 0.25396 0.25962 0.26574 0.28224 0.28367 0.28952 0.29605 0.30569 0.31708 0.31750 0.32117 0.32202 0.32232 0.32289 0.32618 0.32682 0.32705 0.32852 0.33225 0.33416 0.34851 0.35246 0.35412 0.36392 0.36843 0.38765 0.38916 0.44524 0.45187 0.48247 0.54943 0.82428 1.00761 1.03877 RFO step: Lambda=-2.50343799D-07. 1 2 3 0.00115043 0.00000164 0.00000000 0.00000109 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.36662 2.36428 2.79117 2.69652 2.37177 2.68974 2.68920 2.74427 2.59215 2.76903 1.92757 2.94385 2.95391 2.89626 2.08854 2.95348 2.89770 2.08848 2.86907 2.09788 2.08343 2.86913 2.08345 2.09782 2.56940 2.07164 2.07168 2.08521 2.08156 2.08940 2.08913 2.08132 2.01220 1.97384 2.15161 2.15700 2.13000 2.04845 2.10473 1.99487 1.84049 1.92288 1.94576 1.87465 1.88288 1.99513 1.84057 1.92116 1.94771 1.87535 1.88144 1.92527 1.89986 1.90972 1.91105 1.95912 1.85687 1.92594 1.90934 1.89992 1.95890 1.91097 1.85679 2.16808 2.22990 1.88520 2.16766 2.23081 1.88467 2.08165 2.08061 2.12080 2.08179 2.08060 2.12067 1.89798 1.89701 1.88528 1.93524 1.88384 1.96293 2.16899 1.89214 2.22191 1.94217 1.94099 1.88464 1.90241 1.89771 1.89482 -2.28727 -0.17876 1.95570 -0.10939 3.04952 -3.13677 0.00167 -0.03508 3.10337 3.12984 -0.00157 0.02828 -3.10312 -1.71225 2.48613 0.32888 1.38528 -0.69952 -2.85676 3.12029 -0.00332 -0.02584 3.13373 -2.08191 2.07669 -0.00049 1.06437 -1.06022 -3.13740 -0.00253 2.14340 -2.11483 -2.14578 0.00015 2.02510 2.10997 -2.02729 -0.00234 0.74028 -1.35690 2.90373 2.82529 0.72811 -1.29445 -1.39869 2.78732 0.76476 3.13725 -0.00105 0.96289 -2.17541 -1.09136 2.05353 -0.73665 -2.90002 1.36089 -2.82339 1.29642 -0.72586 1.40081 -0.76256 -2.78484 -3.13012 0.00080 -0.95420 2.17673 1.10112 -2.05114 -0.78027 2.37753 1.31016 -1.81522 -2.91491 0.24289 0.77981 -2.37828 2.91429 -0.24380 -1.31106 1.81403 -0.00039 -3.12509 3.12460 -0.00010 -0.00010 -0.00002 -0.00004 0.00018 -0.00021 0.00005 0.00000 -0.00005 0.00009 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00004 0.00000 0.00000 0.00003 0.00000 0.00000 0.00006 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00004 -0.00007 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00011 -0.00021 0.00042 -0.00032 0.00023 0.00011 0.00008 0.00021 0.00010 0.00006 -0.00002 0.00004 0.00014 -0.00008 0.00004 0.00016 -0.00009 0.00012 0.00002 0.00001 0.00010 0.00000 0.00001 0.00012 0.00004 0.00004 -0.00006 -0.00004 -0.00007 0.00004 -0.00004 -0.00021 0.00007 -0.00012 0.00001 -0.00001 -0.00017 0.00016 -0.00016 0.00006 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-0.00144 0.00094 0.00136 0.00109 0.00151 0.00125 0.00167 -0.00001 -0.00043 0.00040 -0.00002 2.36643 2.36421 2.79096 2.69720 2.37138 2.68997 2.68923 2.74423 2.59241 2.76913 1.92765 2.94382 2.95395 2.89639 2.08845 2.95350 2.89786 2.08839 2.86922 2.09790 2.08343 2.86925 2.08343 2.09783 2.56952 2.07167 2.07170 2.08521 2.08149 2.08934 2.08917 2.08126 2.01200 1.97395 2.15147 2.15698 2.12999 2.04822 2.10495 1.99459 1.84057 1.92308 1.94559 1.87477 1.88294 1.99486 1.84062 1.92130 1.94756 1.87560 1.88142 1.92515 1.89972 1.90988 1.91108 1.95910 1.85696 1.92585 1.90950 1.89968 1.95892 1.91103 1.85688 2.16804 2.23008 1.88506 2.16771 2.23084 1.88457 2.08132 2.08067 2.12108 2.08144 2.08070 2.12093 1.89822 1.89731 1.88542 1.93488 1.88358 1.96289 2.16921 1.89172 2.22210 1.94185 1.94111 1.88450 1.90258 1.89792 1.89480 -2.28628 -0.17789 1.95679 -0.10781 3.05135 -3.13598 0.00214 -0.03545 3.10266 3.12889 -0.00205 0.02852 -3.10243 -1.71176 2.48632 0.32954 1.38449 -0.70062 -2.85740 3.12209 -0.00126 -0.02654 3.13330 -2.08664 2.07188 -0.00525 1.06221 -1.06245 -3.13958 -0.00255 2.14306 -2.11510 -2.14548 0.00013 2.02516 2.11006 -2.02752 -0.00248 0.74122 -1.35585 2.90466 2.82601 0.72894 -1.29373 -1.39792 2.78820 0.76552 3.13665 -0.00131 0.96268 -2.17527 -1.09166 2.05358 -0.73757 -2.90100 1.35983 -2.82407 1.29568 -0.72667 1.40008 -0.76336 -2.78571 -3.12935 0.00109 -0.95383 2.17662 1.10171 -2.05104 -0.78120 2.37619 1.30900 -1.81678 -2.91595 0.24145 0.78075 -2.37693 2.91539 -0.24229 -1.30981 1.81570 -0.00040 -3.12552 3.12501 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000029 0.005890 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.959087e-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 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 15 15 17 17 17 11 12 15 16 16 11 12 15 16 17 28 8 9 11 18 10 12 19 13 20 21 14 22 23 14 24 25 26 27 29 30 31 1.2524 1.2511 1.477 1.4269 1.2551 1.4233 1.4231 1.4522 1.3717 1.4653 1.02 1.5578 1.5631 1.5326 1.1052 1.5629 1.5334 1.1052 1.5182 1.1102 1.1025 1.5183 1.1025 1.1101 1.3597 1.0963 1.0963 1.1034 1.1015 1.1057 1.1055 1.1014 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 15 11 11 12 16 16 17 8 8 8 9 9 11 7 7 7 10 10 12 7 7 7 13 13 20 8 8 8 14 14 22 1 1 5 2 2 5 9 9 14 10 10 13 3 3 3 5 5 26 3 3 4 6 6 6 29 29 30 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 12 15 15 17 28 28 9 11 18 11 18 18 10 12 19 12 19 19 13 20 21 20 21 21 14 22 23 22 23 23 5 7 7 5 8 8 14 24 24 13 25 25 5 26 27 26 27 27 4 6 6 29 30 31 30 31 31 115.2909 113.0926 123.2784 123.5869 122.0398 117.3675 120.5921 114.2975 105.4525 110.1727 111.4837 107.4095 107.8811 114.3126 105.4571 110.0744 111.5953 107.4494 107.7983 110.3097 108.854 109.4188 109.4953 112.2493 106.3907 110.3484 109.3971 108.8573 112.2368 109.4907 106.3861 124.2217 127.7637 108.0143 124.1976 127.816 107.9834 119.27 119.2103 121.5129 119.278 119.2096 121.5055 108.7461 108.6908 108.0185 110.8813 107.9362 112.4677 124.2741 108.4115 127.3059 111.2783 111.2106 107.9818 109.0002 108.731 108.5651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 16 16 16 15 15 12 12 15 15 11 11 15 15 11 11 11 12 12 12 17 17 28 28 16 16 16 28 28 28 9 9 9 11 11 11 18 18 18 8 8 8 11 11 11 18 18 18 8 8 9 9 18 18 7 7 7 12 12 12 19 19 19 7 7 10 10 19 19 7 7 20 20 21 21 8 8 22 22 23 23 9 9 24 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 15 15 15 16 16 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 26 27 4 6 1 7 1 7 2 8 2 8 3 26 27 3 26 27 3 4 3 4 29 30 31 29 30 31 10 12 19 10 12 19 10 12 19 13 20 21 13 20 21 13 20 21 1 5 1 5 1 5 14 22 23 14 22 23 14 22 23 2 5 2 5 2 5 14 24 14 24 14 24 13 25 13 25 13 25 10 25 10 -131.0507 -10.2423 112.0533 -6.2673 174.7243 -179.724 0.0956 -2.0098 177.8098 179.3264 -0.09 1.6203 -177.796 -98.1049 142.4446 18.8437 79.3709 -40.0796 -163.6805 178.7793 -0.1905 -1.4808 179.5494 -119.2846 118.9853 -0.0283 60.9837 -60.7463 -179.7599 -0.1449 122.808 -121.1709 -122.9443 0.0085 116.0296 120.8922 -116.155 -0.1338 42.4151 -77.7446 166.3714 161.8773 41.7176 -74.1664 -80.1389 159.7014 43.8174 179.7511 -0.0602 55.1695 -124.6418 -62.5303 117.6584 -42.2068 -166.1587 77.973 -161.7686 74.2795 -41.5888 80.2605 -43.6913 -159.5597 -179.3429 0.046 -54.6716 124.7173 63.0896 -117.5215 -44.7063 136.2226 75.0666 -104.0046 -167.012 13.9168 44.6798 -136.2656 166.9768 -13.9686 -75.1183 103.9364 -0.0225 -179.0546 179.0266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:17,13,14,9,10,15,7,8,11,12,16,6,5,1,2,4,3/E:(2,3)(4,5)(7,8)(9,10)(14,15)/CRV:2.3,3.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31O1O1OO1NNCCCCC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s5s7;s2s5s8;s9;s10s13;s3s5;s3s4s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s15;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.610030 0.000000 3.360379 3.622595 0.000000 5.461406 3.521378 2.295014 0.000000 2.329319 2.328775 2.349988 3.714237 0.000000 5.258805 4.662877 2.250246 2.351037 4.206150 0.000000 2.468540 3.640727 4.349724 5.888682 2.399771 5.805238 0.000000 3.640390 2.469058 4.422092 5.369077 2.399715 5.634635 1.552862 0.000000 3.070814 4.746738 4.928213 6.609100 3.533006 5.972810 1.538131 2.605804 0.000000 4.751978 3.067215 5.048497 5.743453 3.535214 5.669180 2.606198 1.538161 2.849804 0.000000 1.202784 3.532493 3.145205 4.965053 1.438218 4.950896 1.531568 2.462077 2.517278 3.628680 0.000000 3.534778 1.200939 3.296119 3.952321 1.440063 4.634168 2.463612 1.531852 3.626874 2.516540 2.395239 0.000000 4.530967 5.163480 6.028962 7.402389 4.572384 6.767493 2.506871 2.892026 1.499595 2.461719 3.817317 4.215275 0.000000 5.167147 4.527830 6.075276 7.055111 4.572978 6.643613 2.891472 2.507326 2.461558 1.499452 4.216127 3.816543 1.337318 0.000000 2.914449 2.936621 1.453009 2.768614 1.467910 3.587503 3.811151 3.817272 4.800884 4.812548 2.553004 2.568126 5.920579 5.924811 0.000000 4.706163 3.716780 1.398017 1.209803 3.306561 1.390768 5.311368 5.042755 5.831682 5.380153 4.323926 3.793832 6.716917 6.537477 2.440176 0.000000 6.733814 5.674824 3.616858 2.907593 5.584456 1.479489 7.208102 6.897911 7.332465 6.766959 6.412312 5.859591 7.999854 7.762293 4.881105 2.464515 0.000000 2.824041 4.304338 5.225545 6.769021 3.115544 6.847722 1.118696 2.189707 2.167256 3.345618 2.162314 3.186454 2.938730 3.418151 4.483429 6.261717 8.265324 0.000000 4.299073 2.827840 5.312188 6.099150 3.113248 6.633894 2.189660 1.118723 3.347559 2.167349 3.182281 2.162009 3.421749 2.941635 4.488583 5.924697 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85921 0.97452 0.83059 1.27614 1.07275 1.06511 0.40549 0.32910 0.22209 1.13244 0.85920 0.97559 0.83136 1.21547 1.03481 1.16227 0.33355 0.27937 0.32771 1.13232 0.85937 0.94598 0.87492 1.14678 1.14897 1.15279 0.33246 0.35626 0.32880 1.13244 0.85925 0.97249 0.82947 1.13890 1.09915 1.17917 0.38560 0.24356 0.39595 1.15931 0.83087 0.83314 0.70089 0.97791 1.07087 1.01392 0.11789 0.32049 0.17103 1.15918 0.83122 0.82675 0.70539 1.05710 0.95194 1.09389 0.28711 0.13547 0.32273 1.17428 0.81402 0.72173 0.61417 0.89386 0.87819 0.86979 0.13656 0.05044 0.10230 1.17428 0.81403 0.72186 0.61224 0.87471 0.89482 0.87247 0.09990 0.16734 0.02137 1.17424 0.81422 0.72455 0.65380 0.91589 0.86170 0.90877 0.18539 0.10279 0.15018 1.17424 0.81422 0.72445 0.65508 0.90794 0.90422 0.87459 0.15159 0.16837 0.11845 1.17455 0.81394 0.79801 0.24770 0.87489 0.76165 0.85416 0.07882 0.12901 0.08665 1.17455 0.81393 0.79767 0.24666 0.90038 0.78518 0.80655 0.08488 0.12866 0.09337 1.17441 0.81414 0.75367 0.48342 0.86175 0.85792 0.88588 0.16056 0.18359 0.02167 1.17441 0.81414 0.75378 0.48390 0.84413 0.83720 0.92381 0.12028 0.11060 0.13387 1.17441 0.81424 0.75035 0.65081 0.75641 0.84900 0.96540 0.04953 0.11971 0.17828 1.17446 0.81435 0.80324 0.11195 0.81058 0.88949 0.79800 0.10710 0.05917 0.11998 1.17425 0.81446 0.73161 0.69858 0.82033 0.97130 0.89364 0.10982 0.23002 0.17374 0.50692 0.21259 0.50688 0.21188 0.50673 0.26270 0.51134 0.24862 0.51113 0.24793 0.50641 0.26056 0.51961 0.24776 0.51954 0.24764 0.49584 0.22514 0.50479 0.24575 0.49238 0.18562 0.51300 0.25786 0.51219 0.25670 0.50326 0.22675 1.7381 3.0838 0.9800 3.6731 -86.6911 -99.5908 -104.4723 -12.8205 2.3800 9.3419 10.2270 -2.6727 -7.5542 -12.8205 2.3800 9.3419 -7.7453 34.8840 35.8314 4.0569 54.2359 10.7386 -4.3384 -8.2272 -12.6807 -14.0302 -3672.7119 -855.0912 -1124.1120 -206.8316 -88.4392 -92.2071 -24.6914 24.4437 -9.6733 -730.3794 -764.4246 -330.4817 20.7614 -8.2593 -27.9736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:17,13,14,9,10,15,7,8,11,12,16,6,5,1,2,4,3/E:(2,3)(4,5)(7,8)(9,10)(14,15)/CRV:2.3,3.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31O1O1OO1NNCCCCC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s5s7;s2s5s8;s9;s10s13;s3s5;s3s4s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s15;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690451 0.000000 3.668711 3.368141 0.000000 5.656643 3.862004 2.372449 0.000000 2.366290 2.364697 2.380997 3.966441 0.000000 5.858649 4.592641 2.270275 2.354497 4.500821 0.000000 2.503659 3.684297 4.500428 6.320171 2.392520 6.490596 0.000000 3.684719 2.503829 4.422843 5.854826 2.392455 6.144206 1.557819 0.000000 3.114432 4.798423 5.190038 7.277200 3.558750 6.968007 1.563143 2.621864 0.000000 4.801661 3.114059 5.069715 6.530518 3.560420 6.372212 2.621893 1.562912 2.844487 0.000000 1.252362 3.563888 3.342777 5.244731 1.423349 5.518735 1.532636 2.459280 2.558750 3.648226 0.000000 3.565198 1.251124 3.180630 4.343420 1.423062 4.876588 2.459959 1.533399 3.647768 2.560881 2.374850 0.000000 4.588785 5.237208 6.283745 8.223612 4.620887 7.857070 2.529024 2.918432 1.518246 2.484553 3.866670 4.265133 0.000000 5.238363 4.588790 6.236613 7.918285 4.621415 7.611514 2.917719 2.529455 2.484422 1.518280 4.264121 3.868455 1.359667 0.000000 2.930216 2.935003 1.477022 2.783767 1.452203 3.625567 3.793834 3.795532 4.843392 4.847973 2.530447 2.533862 5.992397 5.994105 0.000000 5.053085 3.737652 1.426936 1.255084 3.522133 1.371709 5.750226 5.407056 6.493327 5.933642 4.675940 4.002973 7.465074 7.238980 2.453272 0.000000 7.305133 5.585576 3.673851 2.919934 5.850553 1.465307 7.877130 7.396500 8.365835 7.525574 6.945256 6.086129 9.169173 8.814310 4.920323 2.482202 0.000000 2.844257 4.357128 5.358189 7.044783 3.099410 7.444127 1.105207 2.199035 2.167646 3.360213 2.147241 3.181756 2.912976 3.411048 4.436855 6.597306 8.827577 0.000000 4.353881 2.846652 5.259844 6.416789 3.097482 6.992021 2.197748 1.105174 3.361004 2.167950 3.179151 2.146796 3.413498 2.915062 4.437116 6.148927 8.184488 2.318292 0.000000 3.120238 4.746088 4.614332 6.820922 3.472251 6.203800 2.190301 3.009125 1.110152 3.002457 2.658418 3.682587 2.159283 2.895281 4.573897 5.901116 7.590886 3.060751 3.963385 0.000000 3.055369 5.719986 5.776150 7.937706 4.174563 7.649604 2.192000 3.546130 1.102502 3.924584 2.917353 4.512310 2.188187 3.401339 5.357191 7.151293 9.083905 2.391683 4.157808 1.771640 0.000000 5.722919 3.057778 5.585960 6.703263 4.176956 6.677469 3.545570 2.191525 3.924414 1.102512 4.512867 2.920280 3.401280 2.188071 5.364479 6.241072 7.688617 4.156172 2.391068 4.096967 4.987252 0.000000 4.753630 3.116121 4.484997 6.051349 3.475289 5.554310 3.011141 2.190119 3.003543 1.110121 3.685455 2.660172 2.895717 2.159230 4.579874 5.305000 6.692156 3.964587 3.060633 2.737086 4.097939 1.771569 0.000000 5.316122 6.325690 7.286916 9.287191 5.640647 8.850277 3.439249 3.967023 2.265257 3.501285 4.755718 5.346355 1.096267 2.146788 7.000387 8.500105 10.167064 3.605406 4.339328 2.893078 2.483079 4.319855 3.902236 0.000000 6.326538 5.317315 7.211995 8.784707 5.641497 8.445675 3.966100 3.439816 3.501154 2.265293 5.345316 4.757979 2.146726 1.096284 7.003146 8.131842 9.571368 4.336273 3.607880 3.902014 4.319903 2.482980 2.892633 2.505573 0.000000 3.869635 2.735944 2.108025 2.272497 2.113953 3.798972 4.459404 4.171349 5.669435 5.255787 3.364897 2.743954 6.693252 6.529808 1.103445 2.461246 4.878807 4.999107 4.612028 5.489686 6.243578 5.572975 5.079521 7.734263 7.472419 0.000000 2.512052 3.965220 2.097962 3.405779 2.075442 4.221901 4.074391 4.441766 5.064183 5.601791 2.602153 3.396723 6.374257 6.585679 1.101515 3.109447 5.515785 4.569278 5.051242 4.830538 5.360231 6.227813 5.372581 7.302733 7.640688 1.833013 0.000000 5.577195 4.806531 2.334864 3.223735 4.473862 1.020027 6.201028 5.984587 6.461859 6.081350 5.291341 4.896454 7.346680 7.189810 3.805645 2.051448 2.170001 7.210158 6.931957 5.595675 7.113135 6.498990 5.169956 8.285401 8.027909 4.236311 4.339226 0.000000 7.793052 6.584608 4.286446 3.676247 6.597317 2.132019 8.605288 8.264670 9.004943 8.405659 7.584936 6.983264 9.882053 9.626470 5.585381 3.211802 1.105665 9.558463 9.099243 8.167283 9.644385 8.644734 7.528432 10.842109 10.409866 5.632639 6.018103 2.578033 0.000000 7.873981 5.703187 4.296574 3.671084 6.286267 2.131071 8.146996 7.523838 8.548878 7.436642 7.390292 6.302838 9.190109 8.715546 5.553593 3.209241 1.105518 9.141140 8.307591 7.753363 9.347528 7.497550 6.558726 10.175002 9.374102 5.511249 6.271002 2.575666 1.800161 0.000000 7.578823 5.541417 3.925846 2.456118 5.975336 2.087255 8.153388 7.590597 8.823370 7.856402 7.185611 6.174117 9.638525 9.229962 4.935890 2.535642 1.101389 9.031425 8.268030 8.147337 9.551827 7.935145 7.132550 10.675673 9.988291 4.656249 5.539985 3.018458 1.793785 1.791803 0.000000 0.8703726 0.2462128 0.2278000 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= 192 192 193 193 193 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7575 LenP2D= 24937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.68D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -836.529816223361 -836.258324356826 0.271491866535 -836.812120815585 -0.553796458759 -836.902414687302 -0.090293871717 -836.935236900450 -0.032822213147 -836.938312538404 -0.003075637954 -836.938897191603 -0.000584653199 -836.938933086711 -0.000035895109 -836.938937926756 -0.000004840045 -836.938915753654 0.000022173102 -836.938915772003 -0.000000018349 -836.938916177185 -0.000000405182 -836.938916311069 -0.000000133884 -836.938916337028 -0.000000025959 -836.938916339122 -0.000000002094 -836.938916339219 -0.000000000097 -836.938916339220 0.000000000000 -836.938916339292 -0.000000000073 -836.938916339 18 8.337583583345e+02 -4.447806650671e+03 1.531616806361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.83814885e-01 1.21327801e+00 3.85546700e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009275201 0.036605436 -0.064297295 -0.037738262 -0.046251215 0.047149532 0.003220626 0.015779875 -0.008193680 -0.027890808 -0.052964387 0.023026234 0.003131664 -0.000491574 0.000505777 -0.020436374 -0.009200654 0.002170059 0.002120385 -0.008896832 -0.005340651 0.002341412 -0.008027894 -0.006090113 -0.001267863 0.011999702 -0.007424364 -0.006429727 -0.003008113 0.012559623 0.003479905 -0.044093636 0.057279615 0.031858830 0.038696862 -0.053706519 0.008248146 0.011590780 -0.012458560 0.000963175 -0.009799074 0.016231062 0.007159530 -0.000355058 -0.007170146 0.020299887 0.055200892 -0.008250329 0.005226297 -0.000251879 0.008586445 -0.006535720 0.004277517 0.002828198 -0.006135475 0.005448053 0.001200087 -0.000127552 -0.002337703 -0.001058530 -0.001831819 -0.001255864 0.002603120 -0.000588085 0.002547683 -0.002428268 0.000251400 -0.001721658 -0.002006465 0.006107195 0.003752302 0.004022738 0.005991211 0.003460605 0.004374788 0.005246619 0.004995568 -0.002473630 0.006479503 -0.007599867 0.007081196 0.005378453 -0.002203163 -0.002114104 -0.001933271 0.001079969 -0.002621000 -0.001482456 0.000530846 0.000222510 0.004168376 0.002492481 -0.004207331 0.064297295 0.018730647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -836.957868872483 -836.957921166100 -0.000052293617 -836.957931626467 -0.000010460367 -836.957918036513 0.000013589953 -836.957932738787 -0.000014702274 -836.957933285543 -0.000000546755 -836.957933369673 -0.000000084130 -836.957933377047 -0.000000007374 -836.957933377496 -0.000000000449 -836.957933377549 -0.000000000053 -836.957933377527 0.000000000022 -836.957933378 11 8.331056385099e+02 -4.394950927019e+03 1.505551672801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802374 -18.770061 -18.768417 -18.746683 -14.067392 -14.035700 -10.046269 -10.028153 -10.026653 -9.996234 -9.938994 -9.938318 -9.934503 -9.920107 -9.919794 -9.913172 -9.912667 -1.010158 -0.989797 -0.972727 -0.931574 -0.885805 -0.855749 -0.788051 -0.724469 -0.699360 -0.674582 -0.638330 -0.617035 -0.585562 -0.563873 -0.548404 -0.518770 -0.501009 -0.475908 -0.470954 -0.454285 -0.442173 -0.423185 -0.418611 -0.415653 -0.406917 -0.395376 -0.387440 -0.376176 -0.374929 -0.365982 -0.363369 -0.362861 -0.358218 -0.355870 -0.353103 -0.316261 -0.312504 -0.309014 -0.299366 -0.266772 -0.252472 -0.242348 -0.231993 -0.227343 -0.222747 -0.220372 -0.077956 -0.042837 -0.036422 -0.004179 0.049894 0.069299 0.072580 0.085340 0.091634 0.095368 0.102394 0.107794 0.113211 0.122642 0.127480 0.129673 0.136848 0.140975 0.142429 0.147055 0.161667 0.170286 0.171382 0.177924 0.193567 0.195957 0.198924 0.219330 0.223507 0.228050 0.232156 0.236946 0.249470 0.261407 0.268917 0.270493 0.274166 0.282459 0.293000 0.302501 0.305310 0.312522 0.316944 0.319770 0.337936 0.348184 0.349518 0.358466 0.374565 0.379551 0.385668 0.390382 0.411773 0.414407 0.415747 0.424526 0.439735 0.449012 0.461027 0.464751 0.492033 0.499131 0.510311 0.520399 0.534758 0.549296 0.559874 0.574923 0.593574 0.602202 0.604345 0.629702 0.653168 0.664244 0.673772 0.703017 0.724594 0.742206 0.776036 0.786383 0.808597 0.821160 0.826770 0.836409 0.843508 0.855764 0.864169 0.893127 0.909759 0.915409 0.936264 0.951694 0.955907 0.990113 1.004677 1.013289 1.037152 1.043870 1.053322 1.062812 1.071702 1.080538 1.111771 1.143311 1.152386 1.166587 1.167879 1.247167 1.266247 1.289759 1.371603 1.418325 1.422908 1.545955 1.646548 1.666782 1.710184 1.720593 22.324402 22.351991 22.446199 22.464119 22.496347 22.540422 22.560227 22.624445 22.627803 22.680089 22.710488 31.458115 31.467913 41.505204 41.527423 41.531538 41.548485 29.116273 29.116952 29.116823 29.117790 22.043498 22.046395 15.959943 15.956291 15.956230 15.959256 15.956456 15.956304 15.958324 15.957383 15.957524 15.955680 15.957675 2.362777 2.417663 2.655944 2.716193 2.310795 2.061900 1.430095 1.561977 1.497817 1.665576 1.665619 1.905267 1.485101 1.499581 1.703947 1.583357 1.435321 1.340297 0.992321 1.427581 1.410364 1.626987 1.652092 1.274048 1.669768 1.391391 1.943306 1.806056 1.962578 1.606194 1.411031 1.489887 1.425898 1.356658 1.348282 2.104252 1.429870 1.437752 1.585487 2.231686 2.313206 2.227287 2.378209 1.333000 2.017272 2.312334 2.210628 2.150791 1.338510 2.420875 1.851432 1.410909 1.486192 1.557167 1.525416 1.459562 1.507423 1.580747 1.683092 1.494049 1.316342 1.306863 1.307756 1.188689 1.154400 1.411300 1.821592 1.287693 1.316037 1.734117 1.972624 1.582903 1.464993 1.616001 1.797397 1.539072 1.366909 1.643964 1.676390 1.608078 1.406468 1.336459 1.762887 1.701643 1.739815 1.728921 1.944837 1.897575 1.490356 1.815186 2.442245 2.350881 1.816151 1.748910 1.965465 1.806767 1.656042 1.989871 1.947914 1.758596 1.781439 1.983211 2.082328 2.379395 2.133992 1.967139 2.784232 2.276972 2.941983 3.026130 2.264931 2.173500 2.255573 2.723870 2.256491 1.876299 2.230773 2.282777 3.153940 1.794383 2.159113 2.209671 2.433632 2.597140 2.501068 2.635919 2.590175 2.698288 2.820597 2.663236 2.791579 2.866206 2.732947 2.915896 2.958808 2.874668 2.896493 2.898429 2.998271 2.906435 2.958249 2.899740 2.727959 2.829715 2.631763 3.016592 2.802877 2.647760 2.672058 2.670560 2.708134 2.756871 2.857863 2.723762 3.112769 2.947925 3.458090 3.183414 3.869056 3.009135 5.082851 5.162342 5.173716 5.211849 57.407985 57.395353 57.400126 57.408320 57.394150 57.392426 57.402490 57.388359 57.415861 57.382120 57.383507 80.074348 80.075802 105.847963 105.844618 105.844759 105.843024 8.331056385099D+02 PT3184.400S 2017-12-18T00:53:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.167452 -0.151762 -0.278661 -0.235973 -0.196312 -0.370770 -0.255338 -0.253012 -0.491524 -0.493150 0.180625 0.168165 -0.196994 -0.196110 -0.308149 0.311683 -0.617745 0.280495 0.281240 0.230570 0.240046 0.240943 0.233026 0.232621 0.232819 0.279016 0.249457 0.322000 0.229140 0.231118 0.269988 0.00000 -14.03570 -10.04627 -10.02815 -10.02665 -9.99623 -9.93899 -9.93832 -9.93450 -9.92011 -9.91979 -9.91317 -9.91267 -1.01016 -0.98980 -0.97273 -0.93157 -0.88580 -0.85575 -0.78805 -0.72447 -0.69936 -0.67458 -0.63833 -0.61704 -0.58556 -0.56387 -0.54840 -0.51877 -0.50101 -0.47591 -0.47095 -0.45428 -0.44217 -0.42318 -0.41861 -0.41565 -0.40692 -0.39538 -0.38744 -0.37618 -0.37493 -0.36598 -0.36337 -0.36286 -0.35822 -0.35587 -0.35310 -0.31626 -0.31250 -0.30901 -0.29937 -0.26677 -0.25247 -0.24235 -0.23199 -0.22734 -0.22275 -0.22037 -0.07796 -0.04284 -0.03642 -0.00418 0.04989 0.06930 0.07258 0.08534 0.09163 0.09537 0.10239 0.10779 0.11321 0.12264 0.12748 0.12967 0.13685 0.14098 0.14243 0.14705 0.16167 0.17029 0.17138 0.17792 0.19357 0.19596 0.19892 0.21933 0.22351 0.22805 0.23216 0.23695 0.24947 0.26141 0.26892 0.27049 0.27417 0.28246 0.29300 0.30250 0.30531 0.31252 0.31694 0.31977 0.33794 0.34818 0.34952 0.35847 0.37456 0.37955 0.38567 0.39038 0.41177 0.41441 0.41575 0.42453 0.43974 0.44901 0.46103 0.46475 0.49203 0.49913 0.51031 0.52040 0.53476 0.54930 0.55987 0.57492 0.59357 0.60220 0.60434 0.62970 0.65317 0.66424 0.67377 0.70302 0.72459 0.74221 0.77604 0.78638 0.80860 0.82116 0.82677 0.83641 0.84351 0.85576 0.86417 0.89313 0.90976 0.91541 0.93626 0.95169 0.95591 0.99011 1.00468 1.01329 1.03715 1.04387 1.05332 1.06281 1.07170 1.08054 1.11177 1.14331 1.15239 1.16659 1.16788 1.24717 1.26625 1.28976 1.37160 1.41833 1.42291 1.54595 1.64655 1.66678 1.71018 1.72059 22.32440 22.35199 22.44620 22.46412 22.49635 22.54042 22.56023 22.62445 22.62780 22.68009 22.71049 31.45811 31.46791 41.50520 41.52742 41.53154 41.54848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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0.25739 0.50456 0.22291 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.205720 -0.193422 -0.304363 -0.286845 -0.166857 -0.372739 -0.254777 -0.250144 -0.485742 -0.486672 0.173731 0.172185 -0.190354 -0.189746 -0.261306 0.345869 -0.605128 0.284130 0.284235 0.228023 0.244380 0.244661 0.227321 0.228358 0.228194 0.280797 0.249750 0.328732 0.229466 0.231452 0.272534 0.00000 8.57984595e-01 1.09777180e+00 7.39296198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1808 2.7903 1.8791 4.0090 -85.4432 -99.3565 -105.5601 -14.3691 -1.0953 8.5207 11.3434 -2.5699 -8.7735 -14.3691 -1.0953 8.5207 -2.8101 9.2916 33.8680 6.1215 61.1439 32.1343 -5.8824 -7.5616 -6.8521 -12.2620 -4474.3889 -620.6498 -1097.4009 -256.7871 -167.4504 -121.9370 -4.7338 45.8913 17.1709 -888.4809 -913.3949 -289.7474 17.5125 -24.4028 -39.6770 0 -836.9579334 5.301E-9 6.577E-5 8.4335355,-1.910639,-6.5228965,-10.6830372,-0.8143137,6.3349199 C01 [X(C11H14N2O4)] 0.8579846 1.0977718 0.7392962 @ -0.000006107 -0.000039715 0.000096424 0.000011339 0.000033226 0.000000590 0.000186918 0.000082164 -0.000067635 0.000078221 0.000189050 0.000021520 -0.000038729 -0.000065328 0.000013180 -0.000047638 0.000082204 0.000015977 0.000028253 -0.000056238 0.000021959 0.000054491 0.000005672 0.000003946 -0.000037664 0.000007881 -0.000031391 -0.000028904 0.000003811 -0.000000327 0.000023242 0.000069514 -0.000185875 -0.000056487 -0.000066177 0.000029767 0.000041283 0.000041484 -0.000024048 0.000009758 0.000000900 0.000058500 -0.000060652 0.000081421 0.000029034 -0.000205250 -0.000388276 0.000029820 -0.000056169 -0.000017001 0.000034892 -0.000019809 0.000016062 0.000006843 -0.000024496 0.000015968 -0.000005342 -0.000013554 -0.000011400 0.000001273 0.000001639 0.000005490 -0.000001852 0.000004274 0.000019810 0.000005321 -0.000005403 0.000003413 -0.000022081 0.000012914 -0.000003064 -0.000024776 0.000008334 -0.000009236 0.000002508 0.000034754 -0.000017287 -0.000002012 0.000023254 -0.000022966 0.000024714 0.000033780 0.000017854 -0.000018615 0.000010862 0.000006533 -0.000011596 0.000013877 0.000001511 0.000002378 0.000023669 0.000012722 -0.000003097 224.12869999999987 AuxInfo=1/0/N:17,13,14,9,10,15,7,8,11,12,16,6,5,1,2,4,3/E:(2,3)(4,5)(7,8)(9,10)(14,15)/CRV:2.3,3.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31O1O1OO1NNCCCCC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s5s7;s2s5s8;s9;s10s13;s3s5;s3s4s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s15;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000235025 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:17,13,14,9,10,15,7,8,11,12,16,6,5,1,2,4,3/E:(2,3)(4,5)(7,8)(9,10)(14,15)/CRV:2.3,3.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31O1O1OO1NNCCCCC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s5s7;s2s5s8;s9;s10s13;s3s5;s3s4s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s15;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2371.inp" -scrdir="/scratch/" chk=000235025-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 000235025 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000383 0.000070 0.037287 0.010993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.806554e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.3356633198 198 464 198 63 63 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:17,13,14,9,10,15,7,8,11,12,16,6,5,1,2,4,3/E:(2,3)(4,5)(7,8)(9,10)(14,15)/CRV:2.3,3.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31O1O1OO1NNCCCCC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s5s7;s2s5s8;s9;s10s13;s3s5;s3s4s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s15;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690452 0.000000 3.668711 3.368142 0.000000 5.656643 3.862005 2.372449 0.000000 2.366291 2.364697 2.380997 3.966442 0.000000 5.858649 4.592641 2.270274 2.354497 4.500820 0.000000 2.503658 3.684298 4.500428 6.320171 2.392520 6.490596 0.000000 3.684719 2.503830 4.422844 5.854827 2.392455 6.144206 1.557819 0.000000 3.114431 4.798424 5.190039 7.277200 3.558751 6.968007 1.563143 2.621865 0.000000 4.801660 3.114058 5.069715 6.530518 3.560420 6.372212 2.621893 1.562912 2.844487 0.000000 1.252362 3.563888 3.342778 5.244731 1.423349 5.518734 1.532636 2.459280 2.558750 3.648226 0.000000 3.565198 1.251124 3.180630 4.343420 1.423062 4.876587 2.459960 1.533399 3.647768 2.560881 2.374851 0.000000 4.588785 5.237208 6.283746 8.223613 4.620887 7.857070 2.529024 2.918432 1.518247 2.484553 3.866670 4.265133 0.000000 5.238363 4.588789 6.236613 7.918285 4.621415 7.611513 2.917720 2.529455 2.484423 1.518280 4.264121 3.868455 1.359667 0.000000 2.930216 2.935004 1.477022 2.783767 1.452203 3.625567 3.793833 3.795532 4.843393 4.847972 2.530447 2.533862 5.992397 5.994105 0.000000 5.053085 3.737653 1.426935 1.255085 3.522133 1.371708 5.750225 5.407056 6.493328 5.933641 4.675940 4.002972 7.465074 7.238979 2.453273 0.000000 7.305133 5.585577 3.673851 2.919934 5.850554 1.465307 7.877130 7.396501 8.365836 7.525574 6.945257 6.086129 9.169173 8.814310 4.920324 2.482202 0.000000 2.844256 4.357128 5.358190 7.044783 3.099410 7.444126 1.105207 2.199034 2.167646 3.360213 2.147241 3.181756 2.912977 3.411048 4.436854 6.597305 8.827577 0.000000 4.353881 2.846652 5.259844 6.416790 3.097482 6.992021 2.197749 1.105174 3.361004 2.167949 3.179151 2.146797 3.413498 2.915061 4.437116 6.148927 8.184489 2.318292 0.000000 3.120237 4.746088 4.614332 6.820922 3.472252 6.203799 2.190301 3.009125 1.110152 3.002456 2.658419 3.682587 2.159283 2.895280 4.573897 5.901116 7.590886 3.060751 3.963385 0.000000 3.055369 5.719986 5.776150 7.937706 4.174563 7.649603 2.192000 3.546130 1.102501 3.924584 2.917353 4.512310 2.188187 3.401339 5.357191 7.151292 9.083905 2.391684 4.157808 1.771640 0.000000 5.722919 3.057778 5.585960 6.703263 4.176956 6.677468 3.545571 2.191525 3.924415 1.102513 4.512868 2.920280 3.401281 2.188071 5.364479 6.241072 7.688617 4.156172 2.391068 4.096967 4.987252 0.000000 4.753629 3.116120 4.484997 6.051349 3.475288 5.554309 3.011141 2.190119 3.003543 1.110120 3.685455 2.660172 2.895717 2.159230 4.579873 5.304999 6.692156 3.964587 3.060632 2.737086 4.097938 1.771569 0.000000 5.316121 6.325690 7.286916 9.287191 5.640647 8.850277 3.439249 3.967023 2.265256 3.501285 4.755718 5.346355 1.096267 2.146788 7.000387 8.500104 10.167064 3.605406 4.339328 2.893077 2.483078 4.319856 3.902236 0.000000 6.326538 5.317315 7.211996 8.784707 5.641498 8.445675 3.966101 3.439817 3.501154 2.265293 5.345316 4.757979 2.146726 1.096285 7.003146 8.131842 9.571369 4.336273 3.607880 3.902014 4.319903 2.482980 2.892633 2.505573 0.000000 3.869636 2.735944 2.108025 2.272497 2.113953 3.798972 4.459404 4.171349 5.669435 5.255786 3.364896 2.743954 6.693252 6.529808 1.103445 2.461247 4.878808 4.999106 4.612028 5.489686 6.243578 5.572975 5.079520 7.734263 7.472419 0.000000 2.512052 3.965220 2.097962 3.405780 2.075442 4.221901 4.074390 4.441766 5.064183 5.601790 2.602152 3.396723 6.374257 6.585679 1.101515 3.109447 5.515786 4.569277 5.051242 4.830538 5.360230 6.227813 5.372581 7.302732 7.640688 1.833013 0.000000 5.577195 4.806531 2.334864 3.223736 4.473862 1.020027 6.201027 5.984588 6.461859 6.081350 5.291341 4.896454 7.346680 7.189810 3.805645 2.051448 2.170002 7.210158 6.931957 5.595675 7.113134 6.498990 5.169956 8.285400 8.027909 4.236311 4.339226 0.000000 7.793053 6.584609 4.286446 3.676247 6.597318 2.132020 8.605288 8.264671 9.004943 8.405659 7.584937 6.983264 9.882054 9.626470 5.585382 3.211802 1.105665 9.558464 9.099243 8.167284 9.644385 8.644734 7.528432 10.842110 10.409867 5.632640 6.018104 2.578034 0.000000 7.873981 5.703187 4.296573 3.671084 6.286267 2.131070 8.146995 7.523838 8.548878 7.436641 7.390292 6.302837 9.190109 8.715545 5.553593 3.209240 1.105518 9.141139 8.307590 7.753363 9.347527 7.497550 6.558726 10.175001 9.374102 5.511248 6.271002 2.575666 1.800161 0.000000 7.578823 5.541418 3.925845 2.456119 5.975336 2.087255 8.153388 7.590598 8.823371 7.856402 7.185611 6.174117 9.638526 9.229962 4.935891 2.535643 1.101388 9.031426 8.268030 8.147338 9.551827 7.935145 7.132550 10.675673 9.988291 4.656250 5.539986 3.018458 1.793784 1.791803 0.000000 C11H14N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:17,13,14,9,10,15,7,8,11,12,16,6,5,1,2,4,3/E:(2,3)(4,5)(7,8)(9,10)(14,15)/CRV:2.3,3.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:31O1O1OO1NNCCCCC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s5s7;s2s5s8;s9;s10s13;s3s5;s3s4s6;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s15;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8703726 0.2462128 0.2278000 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= 8515 NPrTT= 43764 LenC2= 7575 LenP2D= 24937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.68D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -836.542761031021 -836.136415019508 0.406346011514 -836.693546441043 -0.557131421535 -836.942733724232 -0.249187283188 -836.943912289113 -0.001178564881 -836.956953894272 -0.013041605159 -836.957834893875 -0.000880999602 -836.957903774475 -0.000068880600 -836.957916020345 -0.000012245870 -836.957903094857 0.000012925488 -836.957899874490 0.000003220367 -836.957903793589 -0.000003919100 -836.957903809095 -0.000000015506 -836.957903834007 -0.000000024912 -836.957903841508 -0.000000007501 -836.957903841708 -0.000000000200 -836.957903841743 -0.000000000035 -836.957903841743 0.000000000000 -836.957903842 18 8.331057960254e+02 -4.394951074646e+03 1.505551711459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024002. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 2.07D+02 5.51D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 8.26D+01 1.46D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 2.02D-01 3.78D-02. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 1.20D-04 1.21D-03. 67 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 1.37D-08 1.53D-05. 7 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 1.25D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 4.13D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 6.12D-15 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.032 -8.201 135.913 8.308 -8.233 113.876 232.736 -32.348 265.673 29.712 -43.925 221.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1841.300S 2017-12-18T01:01:36.000+01:00 -18.80238 -18.77007 -18.76842 -18.74668 -14.06738 -14.03570 -10.04627 -10.02815 -10.02665 -9.99623 -9.93899 -9.93831 -9.93450 -9.92010 -9.91979 -9.91317 -9.91266 -1.01016 -0.98980 -0.97273 -0.93157 -0.88580 -0.85575 -0.78805 -0.72447 -0.69936 -0.67458 -0.63833 -0.61703 -0.58556 -0.56387 -0.54840 -0.51877 -0.50101 -0.47591 -0.47095 -0.45428 -0.44217 -0.42318 -0.41861 -0.41565 -0.40692 -0.39538 -0.38744 -0.37618 -0.37493 -0.36598 -0.36337 -0.36286 -0.35822 -0.35587 -0.35310 -0.31626 -0.31250 -0.30901 -0.29937 -0.26677 -0.25247 -0.24235 -0.23199 -0.22734 -0.22275 -0.22037 -0.07796 -0.04284 -0.03642 -0.00418 0.04989 0.06931 0.07258 0.08534 0.09163 0.09537 0.10239 0.10780 0.11321 0.12264 0.12748 0.12968 0.13685 0.14098 0.14243 0.14706 0.16167 0.17029 0.17138 0.17792 0.19357 0.19596 0.19891 0.21933 0.22350 0.22806 0.23215 0.23694 0.24948 0.26143 0.26892 0.27049 0.27417 0.28247 0.29299 0.30251 0.30532 0.31255 0.31695 0.31977 0.33794 0.34818 0.34952 0.35846 0.37458 0.37956 0.38568 0.39039 0.41178 0.41441 0.41575 0.42452 0.43976 0.44901 0.46103 0.46478 0.49204 0.49915 0.51031 0.52040 0.53476 0.54930 0.55987 0.57493 0.59360 0.60219 0.60435 0.62971 0.65317 0.66424 0.67378 0.70304 0.72461 0.74221 0.77604 0.78639 0.80859 0.82116 0.82677 0.83641 0.84352 0.85576 0.86417 0.89313 0.90976 0.91541 0.93627 0.95170 0.95593 0.99014 1.00468 1.01330 1.03715 1.04388 1.05332 1.06281 1.07171 1.08054 1.11177 1.14331 1.15240 1.16658 1.16789 1.24717 1.26626 1.28976 1.37160 1.41833 1.42291 1.54595 1.64655 1.66678 1.71018 1.72059 22.32441 22.35199 22.44620 22.46412 22.49635 22.54042 22.56023 22.62445 22.62781 22.68009 22.71050 31.45812 31.46792 41.50520 41.52742 41.53153 41.54848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.205691 -0.193429 -0.304402 -0.286855 -0.166846 -0.372746 -0.254712 -0.250161 -0.485744 -0.486695 0.173626 0.172240 -0.190261 -0.189769 -0.261277 0.345913 -0.605148 0.284122 0.284239 0.228002 0.244377 0.244668 0.227319 0.228328 0.228196 0.280767 0.249750 0.328729 0.229467 0.231455 0.272538 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C C C C C C C -0.205691 -0.193429 -0.304402 -0.286855 -0.166846 -0.044018 0.029410 0.034078 -0.013366 -0.014707 0.173626 0.172240 0.038068 0.038427 0.269240 0.345913 0.128312 0.00000 -8.91175730e-01 -7.79452294e-01 -1.04204525e+00 1.64031815e+02 -8.20057011e+00 1.35913294e+02 8.30753616e+00 -8.23337948e+00 1.13876365e+02 -11.8864 -7.2518 -0.0007 -0.0007 -0.0003 3.9072 17.0854 26.7444 36.5411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7290 26.5621 36.4874 44.1200 83.4440 103.0983 127.4181 140.3173 163.4021 179.1793 204.0874 236.4710 254.7130 301.2055 349.0784 355.0822 377.2648 441.5906 449.2685 518.8905 560.3191 577.3087 584.6751 620.2671 622.9962 676.3276 691.5800 694.5662 720.3128 745.5912 769.8206 847.1338 856.6198 929.4495 935.7792 944.9117 947.4446 959.2221 965.4536 1039.0860 1051.3045 1066.5939 1084.6963 1110.2587 1114.4894 1126.4864 1146.7506 1150.3083 1188.3542 1197.8757 1199.9616 1201.9698 1217.8445 1263.3737 1285.8769 1291.2410 1306.7916 1309.8742 1314.3574 1337.3503 1362.2590 1384.1398 1431.3102 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