Gaussian 09 GINC-KIMIK2030 CBGUSER 000282075 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.13139999999987 0 1 AuxInfo=1/0/N:9,10,11,18,15,16,12,17,13,14,5,6,8,7,3,4,1,2/E:(2,3)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1N2NNNCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5s10s11;s6;s7s13;s13;s14;s8s16;s15s17;s9;s9;s10;s10;s11;s11;s6;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12009.inp" -scrdir="/scratch/" chk=000282075.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 000282075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 13 13 14 15 15 16 16 17 18 7 7 8 8 6 12 13 25 14 17 10 11 19 20 12 21 22 12 23 24 14 15 16 18 26 17 27 18 28 1.2159 1.2361 1.2206 1.2202 1.3881 1.2893 1.377 1.0501 1.4525 1.4677 1.5527 1.5532 1.096 1.0959 1.5155 1.0993 1.0993 1.5157 1.0988 1.0988 1.437 1.4366 1.4134 1.368 1.0965 1.3861 1.1059 1.4277 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 13 1 1 2 3 3 4 10 10 10 11 11 19 9 9 9 12 12 21 9 9 9 12 12 23 5 5 10 6 6 14 7 7 13 13 13 18 14 14 17 8 8 16 15 15 17 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 25 25 2 14 14 4 17 17 11 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 10 11 11 14 15 15 13 16 16 18 26 26 17 27 27 16 18 18 17 28 28 119.0814 118.6128 121.3047 120.0825 123.2391 118.8009 117.96 124.9322 117.4926 117.5752 90.0168 114.5673 114.5703 114.487 114.4902 108.0834 88.5665 115.4399 115.4398 114.5569 114.5567 107.6343 88.5403 114.927 114.9283 115.079 115.0799 107.6458 127.9012 139.2224 92.8764 119.9937 121.7792 118.2271 123.3512 116.992 119.6568 121.2088 118.2406 120.5507 120.3628 119.2416 120.3957 120.2951 119.1316 120.5733 119.9712 121.55 118.4788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 5 5 25 25 1 1 2 2 3 3 4 4 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 9 9 21 21 22 22 9 9 23 23 24 24 6 6 15 15 6 6 14 14 7 7 13 13 13 13 26 26 14 14 27 27 8 8 16 16 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 12 12 13 13 13 13 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 13 25 10 11 14 15 14 15 13 16 13 16 16 18 16 18 12 21 22 12 21 22 12 21 22 12 23 24 12 23 24 12 23 24 5 11 5 11 5 11 5 10 5 10 5 10 7 16 7 16 18 26 18 26 17 27 17 27 17 28 17 28 8 18 8 18 15 28 15 28 179.9508 -0.0863 -179.9989 0.0114 179.9846 -0.0233 0.0212 -179.9867 -179.9977 0.0015 0.0028 -179.9981 179.9985 -0.0026 -0.0005 179.9984 -0.0002 -116.6452 116.6446 117.1213 0.4763 -126.2339 -117.126 126.229 -0.4812 0.0002 -117.111 117.1126 -117.1926 125.6962 -0.0803 117.1972 0.0861 -125.6904 -179.9931 0.0002 -62.5417 117.4516 62.5557 -117.4511 179.9917 -0.0002 -63.0361 116.9721 63.0178 -116.9741 -0.0146 179.9863 179.993 -0.0061 -179.9862 0.0154 0.006 -179.9924 -179.9972 0.0024 0.0019 -179.9985 -0.0016 179.9987 179.9967 -0.003 -179.9985 0.0026 0.0018 -179.997 179.9983 -0.002 -0.0028 179.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7059 LenP2D= 23237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.11D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00797 0.00941 0.01081 0.01450 0.01528 0.01624 0.01717 0.01770 0.01838 0.01929 0.02035 0.02085 0.02121 0.02235 0.02417 0.02633 0.03163 0.03964 0.04713 0.04942 0.05025 0.05219 0.05663 0.06523 0.07081 0.07584 0.08168 0.08520 0.09601 0.09738 0.14000 0.15932 0.15981 0.16021 0.18592 0.21399 0.22170 0.22420 0.22471 0.24406 0.24674 0.24948 0.25000 0.25005 0.25050 0.25457 0.26013 0.26414 0.26617 0.29363 0.29886 0.30076 0.33081 0.33761 0.33780 0.33814 0.33832 0.33857 0.34113 0.34142 0.34257 0.35804 0.36630 0.38760 0.39791 0.40388 0.42830 0.46622 0.47822 0.49643 0.50168 0.62033 0.70983 0.78197 0.94702 0.95167 0.97380 RFO step: Lambda=-3.63554281D-07. 1 2 3 0.00122248 0.00000101 0.00000000 0.00000092 0.00000061 0.00000061 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 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 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 2.43198 2.48840 2.44664 2.44284 2.64708 2.46725 2.59557 1.96545 2.76137 2.78350 2.98187 2.97915 2.07958 2.07961 2.87717 2.08646 2.08640 2.90273 2.08985 2.08988 2.73369 2.71240 2.66897 2.62845 2.06237 2.64341 2.06526 2.69254 2.06558 2.01465 2.09473 2.16407 2.02439 2.12895 2.08591 2.06832 2.16614 2.05255 2.06449 1.57640 1.99415 1.99367 1.99098 1.99052 1.90346 1.53684 2.01377 2.01438 1.99857 1.99913 1.88687 1.52950 2.01261 2.01223 2.00610 2.00567 1.88379 2.25907 2.38367 1.64045 2.12569 2.10524 2.05225 2.13159 2.03848 2.11311 2.11595 2.04640 2.12083 2.07865 2.09400 2.11053 2.08004 2.08437 2.11877 2.08763 2.11966 2.07589 3.14088 0.00012 -3.14121 -0.00045 3.14134 -0.00051 -0.00103 3.14031 3.14093 -0.00096 -0.00045 3.14085 -3.14159 -0.00007 0.00014 -3.14152 0.00125 -2.02883 2.03210 2.03877 0.00869 -2.21357 -2.03564 2.21746 -0.00480 -0.00124 -2.03582 2.03277 -2.04157 2.20703 -0.00756 2.03845 0.00387 -2.21072 3.13972 -0.00129 -1.09932 2.04285 1.09479 -2.04622 -3.13965 0.00129 -1.09902 2.04193 1.10341 -2.03883 -0.00088 3.14102 3.14096 -0.00033 -3.14109 0.00033 0.00026 -3.14151 -3.14111 0.00031 0.00019 -3.14157 -0.00005 3.14153 -3.14146 0.00012 3.14155 0.00003 0.00012 -3.14139 3.14156 -0.00001 -0.00011 3.14150 -0.00008 0.00034 0.00001 -0.00001 -0.00004 0.00003 -0.00002 0.00003 -0.00002 0.00010 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00010 -0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00004 -0.00002 0.00000 0.00003 -0.00004 0.00000 0.00004 0.00011 0.00000 -0.00011 0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00003 0.00001 -0.00007 0.00004 0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00004 0.00006 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00011 0.00008 0.00009 0.00000 -0.00001 -0.00008 0.00000 -0.00010 -0.00025 -0.00015 -0.00008 -0.00001 -0.00001 -0.00014 -0.00002 -0.00002 -0.00017 -0.00002 -0.00003 -0.00012 -0.00002 -0.00001 0.00000 0.00004 0.00004 0.00000 -0.00004 -0.00001 0.00000 -0.00011 -0.00002 0.00013 -0.00007 -0.00010 0.00017 -0.00013 0.00006 0.00006 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00006 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00005 0.00000 0.00008 0.00006 -0.00011 -0.00010 0.00005 0.00007 -0.00008 0.00001 -0.00001 0.00004 -0.00003 -0.00016 -0.00002 0.00018 -0.00005 0.00006 -0.00001 -0.00022 0.00015 0.00007 -0.00007 -0.00004 0.00011 0.00000 -0.00006 0.00006 0.00034 -0.00018 -0.00008 -0.00006 -0.00003 0.00007 0.00045 0.00055 0.00024 0.00039 0.00054 0.00068 0.00017 0.00021 -0.00021 -0.00016 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00006 0.00004 -0.00002 0.00009 -0.00012 0.00000 0.00011 -0.00010 -0.00007 0.00004 -0.00017 0.00000 -0.00002 -0.00004 -0.00005 0.00001 0.00000 0.00000 0.00002 0.00007 0.00008 -0.00004 -0.00003 0.00036 0.00021 0.00027 0.00012 -0.00019 -0.00009 -0.00010 0.00000 -0.00022 -0.00013 -0.00008 0.00001 0.00003 0.00006 -0.00007 -0.00004 0.00006 0.00001 -0.00004 -0.00008 -0.00003 -0.00006 0.00002 -0.00001 -0.00018 0.00044 -0.00008 -0.00010 -0.00011 0.00003 0.00005 0.00002 0.00025 0.00067 0.00009 0.00010 0.00004 0.00002 0.00017 0.00002 0.00002 0.00019 0.00003 0.00001 -0.00003 -0.00006 -0.00011 0.00005 0.00003 -0.00014 0.00011 -0.00003 0.00003 0.00000 -0.00007 0.00002 0.00004 0.00043 0.00002 -0.00045 0.00037 -0.00021 -0.00015 0.00004 -0.00002 0.00000 0.00011 0.00011 -0.00019 0.00000 0.00001 0.00003 0.00003 0.00001 -0.00006 -0.00001 -0.00005 -0.00004 0.00018 0.00012 -0.00015 -0.00017 0.00020 -0.00002 0.00004 -0.00009 0.00005 0.00015 -0.00001 -0.00014 0.00004 -0.00014 0.00009 0.00015 -0.00020 0.00005 -0.00002 0.00000 0.00002 -0.00013 0.00010 0.00003 0.00037 -0.00043 -0.00019 -0.00017 0.00010 0.00046 0.00084 0.00120 0.00122 0.00156 0.00052 0.00086 -0.00018 -0.00010 0.00011 0.00019 -0.00012 -0.00015 -0.00010 0.00002 -0.00001 0.00004 -0.00027 -0.00030 -0.00025 0.00012 -0.00007 0.00023 0.00009 -0.00010 0.00020 0.00016 -0.00003 0.00027 0.00013 0.00012 0.00015 0.00013 0.00010 0.00008 -0.00014 -0.00012 -0.00017 -0.00015 -0.00011 -0.00009 0.00103 0.00068 0.00068 0.00032 -0.00059 -0.00041 -0.00024 -0.00006 -0.00055 -0.00033 -0.00021 0.00000 0.00004 0.00008 -0.00015 -0.00011 0.00008 0.00000 -0.00014 -0.00022 0.00001 -0.00003 0.00009 0.00005 -0.00007 0.00033 0.00000 -0.00001 -0.00011 0.00003 -0.00003 0.00002 0.00015 0.00042 -0.00006 0.00002 0.00003 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00014 -0.00007 -0.00013 0.00005 0.00007 -0.00010 0.00011 -0.00006 0.00001 0.00001 -0.00018 0.00000 0.00018 0.00036 -0.00008 -0.00028 0.00024 -0.00015 -0.00009 0.00002 -0.00002 -0.00003 0.00011 0.00010 -0.00014 0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00008 0.00002 -0.00010 -0.00010 0.00011 -0.00001 0.00003 -0.00006 0.00002 -0.00001 -0.00003 0.00005 0.00000 -0.00008 0.00008 -0.00007 -0.00005 0.00012 -0.00009 -0.00004 0.00013 -0.00013 0.00004 0.00008 0.00071 -0.00061 -0.00027 -0.00022 0.00007 0.00053 0.00129 0.00175 0.00147 0.00195 0.00106 0.00155 -0.00002 0.00011 -0.00010 0.00003 -0.00010 -0.00013 -0.00010 0.00003 -0.00001 0.00003 -0.00021 -0.00025 -0.00022 0.00010 0.00002 0.00011 0.00009 0.00001 0.00010 0.00009 0.00001 0.00011 0.00013 0.00010 0.00011 0.00008 0.00011 0.00008 -0.00013 -0.00010 -0.00010 -0.00007 -0.00015 -0.00012 0.00140 0.00089 0.00095 0.00044 -0.00077 -0.00050 -0.00033 -0.00006 -0.00077 -0.00046 -0.00029 0.00002 0.00007 0.00013 -0.00021 -0.00015 0.00013 0.00001 -0.00017 -0.00030 -0.00003 -0.00009 0.00010 0.00004 2.43191 2.48873 2.44664 2.44283 2.64697 2.46728 2.59554 1.96547 2.76152 2.78391 2.98181 2.97917 2.07961 2.07963 2.87721 2.08646 2.08640 2.90275 2.08985 2.08986 2.73354 2.71233 2.66884 2.62850 2.06244 2.64331 2.06537 2.69248 2.06559 2.01465 2.09455 2.16407 2.02457 2.12931 2.08584 2.06804 2.16639 2.05240 2.06440 1.57642 1.99413 1.99364 1.99109 1.99062 1.90333 1.53685 2.01375 2.01440 1.99860 1.99912 1.88686 1.52949 2.01263 2.01225 2.00618 2.00568 1.88370 2.25897 2.38378 1.64043 2.12572 2.10519 2.05228 2.13158 2.03845 2.11316 2.11595 2.04632 2.12091 2.07858 2.09395 2.11065 2.07995 2.08433 2.11890 2.08751 2.11971 2.07597 3.14159 -0.00049 -3.14147 -0.00068 3.14140 0.00002 0.00026 -3.14112 -3.14079 0.00099 0.00061 -3.14079 3.14158 0.00004 0.00005 -3.14150 0.00115 -2.02896 2.03200 2.03880 0.00868 -2.21354 -2.03585 2.21721 -0.00501 -0.00115 -2.03581 2.03289 -2.04149 2.20704 -0.00746 2.03854 0.00388 -2.21061 3.13986 -0.00119 -1.09921 2.04293 1.09490 -2.04614 -3.13979 0.00119 -1.09912 2.04186 1.10326 -2.03895 0.00051 -3.14128 -3.14128 0.00012 3.14132 -0.00018 -0.00008 -3.14157 3.14131 -0.00015 -0.00010 -3.14155 0.00002 -3.14152 3.14151 -0.00003 -3.14150 0.00004 -0.00005 3.14149 3.14154 -0.00010 0.00000 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000343 0.000039 0.008455 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.094148e-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 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 13 13 14 15 15 16 16 17 18 7 7 8 8 6 12 13 25 14 17 10 11 19 20 12 21 22 12 23 24 14 15 16 18 26 17 27 18 28 1.2869 1.3168 1.2947 1.2927 1.4008 1.3056 1.3735 1.0401 1.4613 1.473 1.5779 1.5765 1.1005 1.1005 1.5225 1.1041 1.1041 1.5361 1.1059 1.1059 1.4466 1.4353 1.4124 1.3909 1.0914 1.3988 1.0929 1.4248 1.0931 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 6 5 5 13 1 1 2 3 3 4 10 10 10 11 11 19 9 9 9 12 12 21 9 9 9 12 12 23 5 5 10 6 6 14 7 7 13 13 13 18 14 14 17 8 8 16 15 15 17 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 25 25 2 14 14 4 17 17 11 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 10 11 11 14 15 15 13 16 16 18 26 26 17 27 27 16 18 18 17 28 28 115.4307 120.019 123.9918 115.9891 121.9801 119.514 118.5059 124.1108 117.6027 118.2866 90.321 114.2564 114.2291 114.0748 114.0485 109.0605 88.0545 115.3808 115.4157 114.5095 114.5419 108.1099 87.6339 115.314 115.2921 114.9413 114.9162 107.9333 129.435 136.5744 93.9906 121.7929 120.6216 117.5855 122.1314 116.7963 121.0723 121.235 117.2502 121.5148 119.098 119.9773 120.9247 119.1777 119.4255 121.3968 119.6124 121.4478 118.9397 -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 = 0.0001|-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 = -0.0001|-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 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 12 12 6 6 5 5 25 25 1 1 2 2 3 3 4 4 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 9 9 21 21 22 22 9 9 23 23 24 24 6 6 15 15 6 6 14 14 7 7 13 13 13 13 26 26 14 14 27 27 8 8 16 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 12 12 13 13 13 13 14 14 14 14 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 13 25 10 11 14 15 14 15 13 16 13 16 16 18 16 18 12 21 22 12 21 22 12 21 22 12 23 24 12 23 24 12 23 24 5 11 5 11 5 11 5 10 5 10 5 10 7 16 7 16 18 26 18 26 17 27 17 27 17 28 17 28 8 18 8 18 15 28 15 179.9591 0.0068 -179.978 -0.026 179.9853 -0.0293 -0.0588 -180.0734 -180.0382 -0.0552 -0.0257 -180.0426 180.0002 -0.0042 0.0083 -179.9961 0.0719 -116.2435 116.4306 116.8131 0.4977 -126.8282 -116.6335 127.0511 -0.2748 -0.0713 -116.6441 116.4693 -116.9736 126.4535 -0.4331 116.7944 0.2216 -126.665 179.893 -0.0739 -62.9865 117.0466 62.7271 -117.2399 -179.8888 0.074 -62.969 116.9938 63.2207 -116.8164 -0.0506 -180.0329 -180.0364 -0.0188 180.0286 0.0188 0.0146 -179.9952 180.0275 0.018 0.0107 -179.9988 -0.0026 -180.0036 180.0076 0.0066 -180.0024 0.002 0.0071 180.0116 179.9984 -0.0007 -0.0061 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.13139999999987 AuxInfo=1/0/N:9,10,11,18,15,16,12,17,13,14,5,6,8,7,3,4,1,2/E:(2,3)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1N2NNNCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5s10s11;s6;s7s13;s13;s14;s8s16;s15s17;s9;s9;s10;s10;s11;s11;s6;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157368 0.000000 6.158996 7.028532 0.000000 4.774845 6.206775 2.164325 0.000000 5.523892 3.888633 6.895059 7.286200 0.000000 4.136736 2.579262 6.317305 6.337598 1.388091 0.000000 1.215914 1.236143 5.986967 5.006083 4.311988 2.924033 0.000000 4.986350 6.024422 1.220578 1.220196 6.456512 5.670112 4.917150 0.000000 7.979953 5.886839 10.320296 10.638213 3.427701 4.336569 6.823818 9.866858 0.000000 7.797795 5.877004 9.206994 9.778612 2.521788 3.766084 6.588315 8.892702 1.552671 0.000000 6.471134 4.353971 9.373053 9.447690 2.630432 3.119722 5.341045 8.784234 1.553154 2.196473 0.000000 6.284164 4.371949 8.184216 8.520779 1.289286 2.308414 5.076580 7.727175 2.142355 1.515464 1.515695 0.000000 3.624034 2.824182 4.964993 4.987599 2.377761 1.377031 2.543590 4.293106 5.652414 4.898762 4.493714 3.550546 0.000000 2.299964 2.306811 4.730197 4.146783 3.699416 2.437170 1.452480 3.775567 6.744698 6.182825 5.415157 4.745197 1.437047 0.000000 4.765479 4.252999 4.098120 4.721049 2.798354 2.458394 3.826629 3.751009 6.222182 5.153118 5.332860 4.087603 1.436599 2.466123 0.000000 2.686760 3.560380 3.556881 2.734183 4.841959 3.720203 2.443529 2.475464 8.056754 7.363027 6.783099 5.993324 2.464293 1.413382 2.816108 0.000000 4.072812 4.730737 2.301696 2.302376 5.026261 4.202540 3.727262 1.467668 8.420108 7.495698 7.317729 6.285048 2.825586 2.428909 2.420926 1.386134 0.000000 4.944924 5.012411 2.731083 3.586358 4.166282 3.703918 4.277747 2.496463 7.589721 6.493231 6.680521 5.455553 2.443727 2.826741 1.367983 2.443908 1.427655 0.000000 8.574089 6.472439 10.998755 11.311130 4.166379 5.042981 7.441894 10.547488 1.095960 2.242073 2.241538 2.923703 6.351345 7.414084 6.921728 8.729197 9.105664 8.279690 0.000000 8.574350 6.473015 10.997870 11.310500 4.166461 5.043041 7.442151 10.546772 1.095911 2.242071 2.241538 2.923723 6.351151 7.413986 6.921199 8.728873 9.105081 8.279005 1.774198 0.000000 8.295358 6.452389 9.281665 9.989007 2.956044 4.244031 7.088542 9.052780 2.255135 1.099294 2.980381 2.211288 5.252110 6.579299 5.332903 7.682179 7.702205 6.620064 2.480564 3.049853 0.000000 8.295591 6.452937 9.280565 9.988243 2.956122 4.244065 7.088777 9.051895 2.255142 1.099305 2.980384 2.211295 5.251831 6.579147 5.332167 7.681764 7.701466 6.619157 3.049893 2.480600 1.774571 0.000000 6.233015 4.116680 9.553709 9.480926 3.112544 3.318445 5.167914 8.894517 2.249060 2.980108 1.098823 2.217348 4.652441 5.409256 5.617909 6.792174 7.436858 6.921271 3.041551 2.470565 3.918475 3.493774 0.000000 6.232686 4.115801 9.554775 9.481722 3.112471 3.318394 5.167575 8.895412 2.249063 2.980117 1.098807 2.217345 4.652748 5.409430 5.618605 6.792633 7.437616 6.922136 2.470545 3.041516 3.493795 3.918482 1.773919 0.000000 3.744334 1.817200 7.034695 6.769250 2.131715 1.050088 2.559629 6.258476 4.273075 4.084112 2.830799 2.570633 2.109148 2.643206 3.407606 4.048407 4.808550 4.549983 4.932802 4.933298 4.665578 4.666073 2.838207 2.837379 0.000000 5.741463 4.937982 4.774727 5.693481 2.443680 2.688453 4.715886 4.639332 5.714370 4.468458 5.073785 3.662842 2.181041 3.453463 1.096527 3.912567 3.423295 2.144453 6.404587 6.403990 4.552790 4.551901 5.479206 5.479947 3.734317 0.000000 2.346041 3.864717 3.913421 2.441988 5.826374 4.612170 2.633520 2.704287 8.922306 8.334549 7.570745 6.917362 3.464315 2.178967 3.922034 1.105941 2.166968 3.450342 9.577267 9.577009 8.683689 8.683360 7.501128 7.501497 4.759053 5.018505 0.000000 6.008411 6.100074 2.400412 3.896068 4.838604 4.611323 5.374899 2.684717 8.197985 6.967034 7.439439 6.107688 3.450838 3.924770 2.156675 3.423350 2.177405 1.098661 8.875787 8.874934 6.993210 6.992076 7.739060 7.740084 5.527527 2.500226 4.336315 0.000000 0.8271557 0.1993065 0.1610947 -14.22270 -14.08905 -14.05632 -10.00749 -9.98805 -9.97457 -9.96944 -9.95498 -9.94958 -9.94106 -9.92989 -9.92226 -9.92082 -1.18681 -1.17354 -1.01540 -1.00304 -0.96993 -0.85729 -0.82397 -0.78849 -0.76934 -0.73500 -0.67156 -0.65147 -0.63516 -0.61281 -0.57465 -0.55885 -0.53388 -0.51844 -0.51804 -0.50428 -0.49872 -0.48996 -0.48808 -0.47577 -0.46242 -0.45100 -0.43050 -0.42084 -0.41205 -0.40539 -0.38394 -0.37713 -0.36183 -0.35558 -0.33505 -0.33149 -0.31618 -0.29267 -0.28513 -0.28380 -0.27996 -0.27227 -0.26583 -0.26077 -0.24346 -0.24247 -0.21738 -0.13631 -0.12289 -0.07151 -0.05200 -0.03054 0.03049 0.04920 0.06171 0.07833 0.08045 0.08776 0.09941 0.11990 0.12468 0.12550 0.13185 0.13395 0.15005 0.15378 0.16122 0.16601 0.17431 0.19151 0.19580 0.19798 0.21503 0.22959 0.23449 0.23482 0.24256 0.25115 0.25583 0.26187 0.27187 0.28224 0.28654 0.29354 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.13139999999987 AuxInfo=1/0/N:9,10,11,18,15,16,12,17,13,14,5,6,8,7,3,4,1,2/E:(2,3)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1N2NNNCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5s10s11;s6;s7s13;s13;s14;s8s16;s15s17;s9;s9;s10;s10;s11;s11;s6;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277120 0.000000 6.278717 7.176011 0.000000 4.803558 6.318775 2.285713 0.000000 5.633403 3.910737 6.970172 7.383148 0.000000 4.233052 2.603984 6.382260 6.407400 1.400772 0.000000 1.286948 1.316804 6.064405 5.034539 4.349010 2.948263 0.000000 5.027896 6.106734 1.294707 1.292694 6.493241 5.685696 4.923337 0.000000 7.906176 5.677564 10.427172 10.691267 3.459264 4.292233 6.705600 9.896269 0.000000 7.849203 5.791006 9.383969 9.935968 2.558926 3.770893 6.576749 9.009533 1.577938 0.000000 6.349410 4.106717 9.379917 9.403320 2.641432 3.029948 5.172272 8.715627 1.576498 2.236762 0.000000 6.327539 4.299902 8.272033 8.601912 1.305614 2.288557 5.054227 7.761730 2.155197 1.522535 1.536059 0.000000 3.702045 2.859901 5.039608 5.059309 2.402873 1.373516 2.544898 4.312224 5.632881 4.951055 4.403407 3.553054 0.000000 2.375788 2.388698 4.792349 4.180647 3.743113 2.464316 1.461256 3.769925 6.699280 6.227519 5.302129 4.752706 1.446606 0.000000 4.840397 4.290167 4.164923 4.808926 2.805507 2.440317 3.826400 3.775268 6.263888 5.254869 5.288775 4.108804 1.435342 2.464933 0.000000 2.735595 3.644088 3.633131 2.768751 4.891871 3.749144 2.447618 2.476965 8.035368 7.438464 6.682403 6.015588 2.489259 1.412356 2.840904 0.000000 4.134369 4.809286 2.369200 2.375985 5.056501 4.212782 3.735494 1.472963 8.435364 7.593957 7.242692 6.309727 2.839287 2.423432 2.433792 1.398834 0.000000 5.018519 5.080780 2.774440 3.663419 4.196418 3.712271 4.288222 2.502387 7.654659 6.624696 6.650244 5.499507 2.462794 2.828007 1.390914 2.462425 1.424832 0.000000 8.472299 6.237469 11.104506 11.352983 4.195862 4.993275 7.302608 10.570869 1.100465 2.264435 2.260926 2.934832 6.324619 7.355295 6.962432 8.694850 9.114356 8.343772 0.000000 8.469667 6.236284 11.099437 11.348263 4.193244 4.990435 7.300158 10.566069 1.100484 2.264116 2.260620 2.933193 6.321108 7.351871 6.958334 8.690859 9.109868 8.339248 1.792501 0.000000 8.380634 6.394852 9.508481 10.199435 3.000229 4.269448 7.107625 9.221044 2.280895 1.104109 3.019076 2.220790 5.338181 6.658858 5.476084 7.800090 7.847082 6.798282 2.503310 3.077764 0.000000 8.381089 6.396690 9.505090 10.197072 2.999334 4.269103 7.108202 9.218300 2.281288 1.104074 3.020824 2.221153 5.336982 6.658138 5.473535 7.798658 7.844693 6.795329 3.077331 2.503424 1.787702 0.000000 6.050666 3.819055 9.502454 9.368065 3.114357 3.207143 4.946768 8.763846 2.280194 3.023278 1.105900 2.239456 4.518868 5.244174 5.528826 6.632349 7.304402 6.838484 3.073092 2.497825 3.961394 3.537168 0.000000 6.053577 3.820395 9.505827 9.371718 3.115121 3.209213 4.949302 8.767307 2.279942 3.021708 1.105916 2.239167 4.521430 5.247134 5.531280 6.635639 7.307668 6.841355 2.497910 3.073606 3.532660 3.961526 1.788639 0.000000 3.779713 1.779591 7.054381 6.771522 2.161700 1.040072 2.526277 6.218142 4.208812 4.078163 2.727327 2.562559 2.054332 2.608120 3.356314 4.013230 4.764946 4.515116 4.859892 4.857400 4.675300 4.675675 2.711140 2.713952 0.000000 5.805158 4.944206 4.842118 5.788033 2.417983 2.643167 4.701590 4.670181 5.785019 4.584742 5.054403 3.679727 2.164666 3.443683 1.091360 3.931959 3.436520 2.170869 6.479415 6.475387 4.712716 4.709535 5.420157 5.422082 3.673568 0.000000 2.379738 3.953385 3.985106 2.449994 5.867104 4.635409 2.641513 2.701161 8.868228 8.385553 7.443359 6.923563 3.477743 2.175235 3.933790 1.092890 2.173120 3.455939 9.506430 9.502554 8.776816 8.775692 7.313274 7.316660 4.721059 5.024838 0.000000 6.076190 6.160337 2.426361 3.981215 4.855562 4.608576 5.380084 2.697225 8.288768 7.116040 7.425713 6.153491 3.461839 3.920538 2.171593 3.438132 2.175353 1.093057 8.970499 8.965741 7.193414 7.189808 7.672702 7.675473 5.487246 2.531661 4.340457 0.000000 0.8237406 0.1970288 0.1594842 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= 191 191 192 192 192 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7051 LenP2D= 23156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.30D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -905.124586895061 -905.294727185361 -0.170140290300 -905.429143997245 -0.134416811884 -901.629288181568 3.799855815677 -905.015183822249 -3.385895640681 -905.563577513579 -0.548393691330 -905.511037432811 0.052540080768 -905.606402617421 -0.095365184610 -905.617309889345 -0.010907271924 -905.621062972202 -0.003753082857 -905.621225336731 -0.000162364529 -905.621238709170 -0.000013372439 -905.621240819774 -0.000002110604 -905.621184761811 0.000056057963 -905.621184766497 -0.000000004686 -905.621184857050 -0.000000090552 -905.621184908956 -0.000000051906 -905.621184983116 -0.000000074160 -905.621184984293 -0.000000001177 -905.621184984501 -0.000000000208 -905.621184984613 -0.000000000112 -905.621184984599 0.000000000014 -905.621184985 22 9.029407031941e+02 -4.622976882807e+03 1.561429601874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.34343887e+00 -7.93729643e-01 2.54367977e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.071896975 0.068475111 -0.000673930 0.092599354 0.021008477 0.000639087 -0.025223490 -0.095446116 0.000014506 -0.061189175 0.077222539 -0.000617437 -0.012665735 -0.011749917 -0.000083755 0.012676309 0.003873233 0.000114726 -0.015642484 -0.068620292 0.000026218 0.068814263 0.017089611 0.000473477 0.010626906 0.001222122 0.000104249 -0.001856373 -0.011580504 0.000013278 -0.000985419 0.015360788 -0.000059889 0.005839307 -0.005287426 0.000069326 0.005593550 0.010193070 0.000016696 -0.013354270 -0.021627818 -0.000053428 0.024380143 0.000482414 0.000179333 -0.006355115 0.017889404 -0.000081878 0.017379747 -0.008867749 0.000149728 -0.024287029 -0.005315937 -0.000167136 0.001259757 0.000325697 0.003026764 0.001318912 0.000305528 -0.003040402 -0.000213253 -0.001975037 0.002684712 -0.000181387 -0.001985259 -0.002668216 -0.000706318 0.003280133 -0.003611538 -0.000754332 0.003304482 0.003586943 -0.011579902 -0.009347710 -0.000082235 -0.000149576 0.004621849 -0.000015548 0.005069316 -0.005993895 0.000049954 0.001483271 0.003143203 0.000006396 0.095446116 0.024995190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -905.650364408677 -905.650576893816 -0.000212485138 -905.650457312811 0.000119581005 -905.650598256879 -0.000140944068 -905.650609605649 -0.000011348769 -905.650520181099 0.000089424550 -905.650516284350 0.000003896748 -905.650520504664 -0.000004220314 -905.650520648296 -0.000000143631 -905.650520711861 -0.000000063565 -905.650520738515 -0.000000026655 -905.650520742491 -0.000000003976 -905.650520743026 -0.000000000535 -905.650520743106 -0.000000000080 -905.650520743113 -0.000000000006 -905.650520743 15 9.017677172470e+02 -4.595019869307e+03 1.548301822694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815307 -18.814357 -18.800551 -18.800220 -14.226646 -14.212595 -14.092765 -14.066352 -10.012461 -10.000085 -9.985866 -9.978961 -9.961429 -9.956340 -9.946506 -9.936681 -9.931785 -9.928841 -1.121408 -1.109425 -0.975352 -0.962252 -0.954060 -0.858597 -0.823630 -0.786184 -0.769124 -0.734590 -0.674330 -0.652918 -0.637258 -0.617995 -0.578835 -0.562350 -0.537569 -0.521310 -0.499405 -0.490895 -0.484575 -0.481282 -0.475917 -0.470180 -0.462483 -0.447695 -0.428289 -0.425964 -0.413108 -0.406083 -0.383822 -0.381244 -0.362508 -0.362410 -0.336711 -0.336090 -0.320964 -0.290768 -0.284271 -0.283634 -0.279084 -0.267172 -0.264787 -0.258191 -0.248316 -0.239373 -0.222509 -0.153128 -0.138808 -0.081473 -0.062896 -0.039248 0.028899 0.030433 0.043616 0.065772 0.071500 0.072876 0.088013 0.093523 0.115604 0.121679 0.125300 0.129185 0.137291 0.141302 0.146553 0.155506 0.160754 0.164031 0.184162 0.187924 0.192716 0.200195 0.216214 0.226261 0.231773 0.236740 0.246479 0.253587 0.259617 0.266133 0.274811 0.286847 0.292590 0.295140 0.303249 0.312713 0.319033 0.320081 0.330939 0.334936 0.350276 0.355763 0.361214 0.363236 0.370834 0.374863 0.382713 0.392421 0.412743 0.422449 0.444045 0.449742 0.459553 0.470103 0.488712 0.495611 0.511135 0.525047 0.537883 0.541423 0.544486 0.553863 0.573674 0.574481 0.595661 0.603507 0.615939 0.637526 0.645463 0.646649 0.668049 0.668296 0.685357 0.687029 0.716692 0.721578 0.738213 0.792585 0.804441 0.818748 0.848211 0.875981 0.885481 0.906696 0.908730 0.930254 0.940676 0.947370 0.979174 0.987121 1.001523 1.026976 1.044264 1.064566 1.084377 1.097767 1.104796 1.208196 1.226764 1.235447 1.242433 1.295709 1.310884 1.339301 1.378265 1.414774 1.455859 1.501615 1.553240 1.585919 1.728977 1.770193 22.211340 22.407369 22.522220 22.528295 22.544869 22.566301 22.612379 22.650657 22.669788 22.727440 31.323489 31.351948 31.460961 31.498649 41.442690 41.448416 41.537082 41.564162 29.116945 29.116665 29.116849 29.116870 22.047070 22.046816 22.044147 22.046216 15.955454 15.954047 15.954003 15.955353 15.952916 15.954161 15.953971 15.956866 15.956837 15.958549 2.475440 2.489631 2.151048 2.654792 2.813502 1.738421 1.702612 1.685945 1.894931 1.832544 2.053558 1.815155 1.570192 1.579581 1.540087 2.024135 1.749416 1.889254 2.258380 1.351111 1.638605 1.815108 2.147016 1.706101 0.899979 2.415597 1.337153 2.205938 1.322954 1.589319 1.416706 1.001128 1.222505 1.469304 1.506525 1.164443 1.355119 1.541321 1.894926 2.238438 1.798540 2.389341 2.301836 2.381975 2.345036 2.584694 1.720778 2.461393 2.408553 1.674624 1.915177 2.006053 2.139163 2.261758 1.816606 2.907193 2.033097 1.220920 1.873214 2.404705 1.560991 1.296315 1.477089 1.652020 2.387474 1.588619 1.871383 2.094927 1.916805 1.885186 1.611370 1.551901 2.437818 1.781727 1.764133 1.739859 1.296189 1.528303 1.495603 1.716452 1.874885 1.366455 1.626149 1.807658 1.460833 1.371748 1.798849 1.758014 2.218350 1.045706 1.365092 1.553831 2.864877 1.521331 2.384117 2.124101 2.517530 1.514130 2.296927 2.565784 2.266896 2.257393 2.528096 1.675299 1.461654 1.915324 2.104226 2.318014 1.339641 2.520353 3.202625 2.528879 2.127621 2.771595 1.951369 3.205274 2.682027 2.361494 2.134083 2.329543 2.178143 2.421345 2.469289 2.453446 2.527151 2.348854 2.501382 2.325960 2.296050 2.387327 2.521793 2.327203 2.620804 2.734898 2.515139 2.840668 2.753507 2.987311 2.827744 2.755563 2.892905 2.826196 2.767097 2.498569 2.700933 2.945274 2.943407 2.589930 2.959641 2.686405 2.683250 2.797388 2.765552 2.833704 3.277966 3.933729 3.786414 3.173060 3.619458 3.927165 4.797770 4.832267 5.352637 5.360129 57.414243 57.423621 57.409514 57.406771 57.403926 57.401198 57.397980 57.364502 57.399469 57.383617 80.066144 80.067025 80.090783 80.045757 105.850802 105.851571 105.838659 105.837437 9.017677172470D+02 PT2334.800S 2018-04-25T07:36:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N N C C C C C C C C C C H H H H H H H H H H -0.165633 -0.247743 -0.188198 -0.185215 0.057686 -0.438583 0.044429 0.029253 -0.411512 -0.517646 -0.545535 0.015741 0.314438 0.205143 -0.281979 -0.520495 0.414444 -0.366327 0.238871 0.238911 0.253056 0.253047 0.258465 0.258461 0.374407 0.296635 0.326832 0.289047 0.00000 -14.21259 -14.09276 -14.06635 -10.01246 -10.00009 -9.98587 -9.97896 -9.96143 -9.95634 -9.94651 -9.93668 -9.93178 -9.92884 -1.12141 -1.10943 -0.97535 -0.96225 -0.95406 -0.85860 -0.82363 -0.78618 -0.76912 -0.73459 -0.67433 -0.65292 -0.63726 -0.61799 -0.57884 -0.56235 -0.53757 -0.52131 -0.49941 -0.49089 -0.48457 -0.48128 -0.47592 -0.47018 -0.46248 -0.44770 -0.42829 -0.42596 -0.41311 -0.40608 -0.38382 -0.38124 -0.36251 -0.36241 -0.33671 -0.33609 -0.32096 -0.29077 -0.28427 -0.28363 -0.27908 -0.26717 -0.26479 -0.25819 -0.24832 -0.23937 -0.22251 -0.15313 -0.13881 -0.08147 -0.06290 -0.03925 0.02890 0.03043 0.04362 0.06577 0.07150 0.07288 0.08801 0.09352 0.11560 0.12168 0.12530 0.12918 0.13729 0.14130 0.14655 0.15551 0.16075 0.16403 0.18416 0.18792 0.19272 0.20019 0.21621 0.22626 0.23177 0.23674 0.24648 0.25359 0.25962 0.26613 0.27481 0.28685 0.29259 0.29514 0.30325 0.31271 0.31903 0.32008 0.33094 0.33494 0.35028 0.35576 0.36121 0.36324 0.37083 0.37486 0.38271 0.39242 0.41274 0.42245 0.44405 0.44974 0.45955 0.47010 0.48871 0.49561 0.51114 0.52505 0.53788 0.54142 0.54449 0.55386 0.57367 0.57448 0.59566 0.60351 0.61594 0.63753 0.64546 0.64665 0.66805 0.66830 0.68536 0.68703 0.71669 0.72158 0.73821 0.79258 0.80444 0.81875 0.84821 0.87598 0.88548 0.90670 0.90873 0.93025 0.94068 0.94737 0.97917 0.98712 1.00152 1.02698 1.04426 1.06457 1.08438 1.09777 1.10480 1.20820 1.22676 1.23545 1.24243 1.29571 1.31088 1.33930 1.37827 1.41477 1.45586 1.50161 1.55324 1.58592 1.72898 1.77019 22.21134 22.40737 22.52222 22.52829 22.54487 22.56630 22.61238 22.65066 22.66979 22.72744 31.32349 31.35195 31.46096 31.49865 41.44269 41.44842 41.53708 41.56416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13276 0.85881 0.99252 0.93346 1.13204 1.10426 1.04929 0.31428 0.30438 0.36608 1.13272 0.85890 0.98142 0.94240 0.87282 1.34199 1.08452 0.18279 0.45915 0.41395 1.13276 0.85882 0.99117 0.92913 1.32856 0.91237 1.04435 0.43078 0.20839 0.37562 1.13276 0.85882 0.99154 0.92979 1.18937 1.05052 1.04527 0.35550 0.28063 0.37266 1.15989 0.83011 0.90240 0.76219 0.94557 1.03523 0.89485 -0.01157 0.17303 0.27233 1.15917 0.83100 0.83052 0.76286 0.95407 0.98677 1.14700 0.12605 0.19199 0.44351 1.15965 0.83049 0.89079 0.65223 0.94037 0.99482 0.97617 0.06444 0.15421 0.31330 1.15965 0.83048 0.89331 0.64561 1.00054 0.94460 0.96693 0.17238 0.05587 0.31479 1.17432 0.81431 0.72765 0.62381 0.87937 0.81915 0.94350 0.11259 0.07688 0.23531 1.17430 0.81422 0.73088 0.64439 0.82563 0.89856 0.94032 0.10181 0.11600 0.26778 1.17430 0.81423 0.72846 0.64835 0.83636 0.89382 0.93540 0.11911 0.11970 0.26812 1.17452 0.81408 0.77546 0.39514 0.88369 0.89755 0.73731 0.00726 0.08016 0.18956 1.17439 0.81398 0.77178 0.31491 0.85086 0.94599 0.77736 -0.04147 -0.08250 0.17537 1.17427 0.81398 0.75526 0.36546 0.92839 0.77811 0.89592 -0.13284 -0.08494 0.24185 1.17432 0.81410 0.75079 0.55891 0.94133 0.91381 0.78011 0.03962 0.08660 0.23653 1.17436 0.81397 0.75579 0.61367 0.93267 0.96381 0.72483 0.16878 0.16398 0.18663 1.17433 0.81401 0.76347 0.36235 0.78367 0.94510 0.86408 -0.08257 -0.30150 0.23116 1.17441 0.81400 0.75787 0.57604 0.92683 0.95727 0.72162 0.10282 0.12918 0.20876 0.51443 0.24859 0.51441 0.24872 0.50817 0.23814 0.50820 0.23803 0.50670 0.23397 0.50667 0.23403 0.46407 0.16351 0.50675 0.19225 0.49631 0.16794 0.50508 0.20208 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N N C C C C C C C C C C H H H H H H H H H H -0.187887 -0.270653 -0.211952 -0.206868 0.035960 -0.432934 0.023531 0.015844 -0.406884 -0.513885 -0.537841 0.045271 0.299327 0.264539 -0.296117 -0.498496 0.445893 -0.368799 0.236984 0.236874 0.253693 0.253771 0.259327 0.259297 0.372425 0.300991 0.335743 0.292845 0.00000 3.57467929e+00 -9.81962561e-01 2.68291087e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.0859 -2.4959 0.0682 9.4228 -110.9208 -116.8639 -101.5669 -4.9296 -0.0985 -0.0080 -1.1369 -7.0800 8.2169 -4.9296 -0.0985 -0.0080 274.0369 -58.1857 0.4264 15.1793 18.2565 2.3393 -5.9858 3.7628 0.4511 0.0722 -6894.0689 -1683.5437 -116.5446 -209.8745 -27.8135 -2.6979 1.7468 -21.9437 1.3692 -1404.7267 -1040.4753 -262.4102 -0.9685 -8.4027 6.2163 0 -905.6505207 4.724E-9 6.883E-5 -0.8452778,-5.2638179,6.1090957,-3.665058,-0.0732073,-0.0059387 C01 [X(C10H10N4O4)] 3.5746793 -0.9819626 0.0268291 @ 0.000022518 -0.000088414 0.000025915 0.000353526 -0.000020323 -0.000020672 0.000035268 -0.000022083 0.000006842 0.000033481 0.000008898 0.000006708 -0.000054934 0.000017744 -0.000014662 -0.000027595 0.000005468 -0.000028320 -0.000383778 0.000087009 -0.000050788 -0.000172264 0.000001391 -0.000021638 -0.000038589 -0.000004278 -0.000004346 0.000005018 0.000015828 0.000011627 -0.000003309 -0.000022194 0.000000264 0.000033430 0.000028497 -0.000001645 -0.000024690 -0.000002234 -0.000004975 0.000015500 -0.000074690 0.000019465 -0.000005948 0.000051828 -0.000004157 0.000007370 -0.000057270 0.000009422 0.000190550 0.000045413 0.000004450 -0.000050191 -0.000010496 0.000003492 0.000012780 -0.000004385 -0.000001365 0.000011274 -0.000005306 0.000005942 0.000005308 0.000004337 -0.000004504 -0.000000417 0.000004769 0.000000545 0.000003083 0.000005563 0.000007808 -0.000001757 -0.000001303 -0.000013223 0.000023566 0.000019243 0.000068085 0.000027289 -0.000015261 0.000001109 -0.000018486 0.000036943 -0.000002165 0.000001995 -0.000004693 0.000000784 240.13139999999987 AuxInfo=1/0/N:9,10,11,18,15,16,12,17,13,14,5,6,8,7,3,4,1,2/E:(2,3)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1N2NNNCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5s10s11;s6;s7s13;s13;s14;s8s16;s15s17;s9;s9;s10;s10;s11;s11;s6;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000282075 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H10N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.13139999999987 0 1 AuxInfo=1/0/N:9,10,11,18,15,16,12,17,13,14,5,6,8,7,3,4,1,2/E:(2,3)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1N2NNNCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5s10s11;s6;s7s13;s13;s14;s8s16;s15s17;s9;s9;s10;s10;s11;s11;s6;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12665.inp" -scrdir="/scratch/" chk=000282075-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 000282075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000069 0.008171 0.002365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.821441e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.2998251396 200 472 200 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.13139999999987 AuxInfo=1/0/N:9,10,11,18,15,16,12,17,13,14,5,6,8,7,3,4,1,2/E:(2,3)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1N2NNNCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5s10s11;s6;s7s13;s13;s14;s8s16;s15s17;s9;s9;s10;s10;s11;s11;s6;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277120 0.000000 6.278716 7.176011 0.000000 4.803558 6.318775 2.285713 0.000000 5.633403 3.910738 6.970171 7.383148 0.000000 4.233053 2.603985 6.382259 6.407400 1.400772 0.000000 1.286948 1.316804 6.064405 5.034538 4.349010 2.948264 0.000000 5.027896 6.106733 1.294708 1.292694 6.493240 5.685696 4.923336 0.000000 7.906177 5.677565 10.427171 10.691267 3.459264 4.292232 6.705600 9.896269 0.000000 7.849203 5.791007 9.383969 9.935968 2.558927 3.770893 6.576750 9.009533 1.577937 0.000000 6.349411 4.106718 9.379917 9.403320 2.641432 3.029948 5.172272 8.715627 1.576498 2.236761 0.000000 6.327540 4.299903 8.272033 8.601912 1.305614 2.288557 5.054228 7.761730 2.155197 1.522534 1.536059 0.000000 3.702045 2.859901 5.039608 5.059309 2.402873 1.373516 2.544898 4.312223 5.632881 4.951055 4.403407 3.553055 0.000000 2.375788 2.388697 4.792349 4.180647 3.743113 2.464317 1.461255 3.769925 6.699280 6.227520 5.302129 4.752706 1.446606 0.000000 4.840397 4.290167 4.164923 4.808926 2.805507 2.440316 3.826400 3.775267 6.263888 5.254869 5.288775 4.108804 1.435342 2.464933 0.000000 2.735595 3.644088 3.633130 2.768751 4.891871 3.749144 2.447618 2.476965 8.035368 7.438464 6.682403 6.015589 2.489259 1.412357 2.840904 0.000000 4.134370 4.809286 2.369200 2.375985 5.056500 4.212782 3.735494 1.472963 8.435364 7.593957 7.242692 6.309727 2.839286 2.423432 2.433792 1.398834 0.000000 5.018519 5.080779 2.774440 3.663419 4.196418 3.712271 4.288221 2.502387 7.654658 6.624696 6.650244 5.499507 2.462793 2.828008 1.390914 2.462425 1.424831 0.000000 8.472299 6.237470 11.104506 11.352983 4.195862 4.993275 7.302608 10.570868 1.100465 2.264434 2.260926 2.934832 6.324620 7.355295 6.962432 8.694850 9.114356 8.343772 0.000000 8.469667 6.236285 11.099437 11.348263 4.193244 4.990435 7.300158 10.566068 1.100484 2.264116 2.260620 2.933193 6.321108 7.351871 6.958334 8.690859 9.109867 8.339248 1.792501 0.000000 8.380634 6.394852 9.508480 10.199435 3.000229 4.269448 7.107626 9.221044 2.280895 1.104109 3.019076 2.220790 5.338182 6.658858 5.476084 7.800090 7.847081 6.798282 2.503310 3.077765 0.000000 8.381089 6.396691 9.505090 10.197072 2.999335 4.269103 7.108203 9.218300 2.281288 1.104074 3.020824 2.221152 5.336982 6.658138 5.473535 7.798658 7.844692 6.795329 3.077331 2.503424 1.787702 0.000000 6.050667 3.819056 9.502454 9.368065 3.114358 3.207143 4.946769 8.763846 2.280193 3.023278 1.105900 2.239456 4.518868 5.244175 5.528826 6.632349 7.304402 6.838485 3.073092 2.497825 3.961394 3.537168 0.000000 6.053577 3.820395 9.505827 9.371718 3.115121 3.209213 4.949302 8.767307 2.279942 3.021708 1.105916 2.239167 4.521430 5.247133 5.531280 6.635639 7.307668 6.841354 2.497910 3.073606 3.532660 3.961526 1.788639 0.000000 3.779713 1.779592 7.054381 6.771522 2.161700 1.040072 2.526278 6.218142 4.208812 4.078163 2.727327 2.562559 2.054333 2.608120 3.356314 4.013230 4.764946 4.515116 4.859892 4.857400 4.675300 4.675675 2.711140 2.713952 0.000000 5.805158 4.944206 4.842118 5.788033 2.417982 2.643167 4.701589 4.670181 5.785019 4.584742 5.054402 3.679726 2.164666 3.443683 1.091360 3.931958 3.436519 2.170868 6.479415 6.475386 4.712716 4.709535 5.420157 5.422082 3.673567 0.000000 2.379738 3.953384 3.985106 2.449994 5.867103 4.635409 2.641513 2.701161 8.868227 8.385552 7.443359 6.923563 3.477742 2.175235 3.933790 1.092889 2.173120 3.455938 9.506429 9.502553 8.776816 8.775691 7.313274 7.316659 4.721058 5.024837 0.000000 6.076190 6.160337 2.426360 3.981215 4.855562 4.608576 5.380083 2.697225 8.288768 7.116040 7.425713 6.153491 3.461838 3.920538 2.171593 3.438132 2.175352 1.093057 8.970500 8.965741 7.193414 7.189808 7.672702 7.675473 5.487246 2.531661 4.340456 0.000000 C10H10N4O4 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 0 240.13139999999987 AuxInfo=1/0/N:9,10,11,18,15,16,12,17,13,14,5,6,8,7,3,4,1,2/E:(2,3)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:28O1O1O1O1N2NNNCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s5s10s11;s6;s7s13;s13;s14;s8s16;s15s17;s9;s9;s10;s10;s11;s11;s6;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8237406 0.1970288 0.1594842 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7051 LenP2D= 23156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.30D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -905.119426919238 -905.191906949691 -0.072480030453 -902.978879744149 2.213027205542 -905.337438760058 -2.358559015909 -905.545475777411 -0.208037017353 -905.365180064733 0.180295712677 -905.618574695004 -0.253394630271 -905.635473847631 -0.016899152627 -905.643064422921 -0.007590575290 -905.649783557797 -0.006719134876 -905.650478538132 -0.000694980335 -905.650598262480 -0.000119724348 -905.650613175536 -0.000014913056 -905.650520567479 0.000092608057 -905.650515722853 0.000004844625 -905.650520828955 -0.000005106102 -905.650521272849 -0.000000443894 -905.650521311904 -0.000000039055 -905.650521325532 -0.000000013628 -905.650521339270 -0.000000013738 -905.650521339513 -0.000000000243 -905.650521339696 -0.000000000183 -905.650521339691 0.000000000005 -905.650521340 23 9.017677113550e+02 -4.595019885800e+03 1.548301827965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083744. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 1.47D+03 3.17D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 9.76D+02 8.06D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 2.30D+00 2.03D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 2.49D-03 5.27D-03. 71 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 5.68D-07 7.59D-05. 22 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 6.96D-11 1.32D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 1.77D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 7.83D-15 Solved reduced A of dimension 431 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.519 0.629 184.910 0.043 0.026 69.396 720.878 19.796 495.968 0.239 0.111 107.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1563.500S 2018-04-25T07:42:46.000+02:00 -18.81531 -18.81436 -18.80055 -18.80022 -14.22665 -14.21259 -14.09277 -14.06635 -10.01246 -10.00009 -9.98587 -9.97896 -9.96143 -9.95634 -9.94651 -9.93668 -9.93178 -9.92884 -1.12141 -1.10943 -0.97535 -0.96225 -0.95406 -0.85860 -0.82363 -0.78618 -0.76912 -0.73459 -0.67433 -0.65292 -0.63726 -0.61799 -0.57884 -0.56235 -0.53757 -0.52131 -0.49941 -0.49089 -0.48457 -0.48128 -0.47592 -0.47018 -0.46248 -0.44770 -0.42829 -0.42596 -0.41311 -0.40608 -0.38382 -0.38124 -0.36251 -0.36241 -0.33671 -0.33609 -0.32096 -0.29077 -0.28427 -0.28363 -0.27908 -0.26717 -0.26479 -0.25819 -0.24832 -0.23937 -0.22251 -0.15313 -0.13881 -0.08147 -0.06290 -0.03925 0.02890 0.03043 0.04362 0.06577 0.07150 0.07288 0.08801 0.09352 0.11560 0.12168 0.12530 0.12918 0.13729 0.14130 0.14655 0.15551 0.16075 0.16403 0.18416 0.18792 0.19272 0.20019 0.21621 0.22626 0.23177 0.23674 0.24648 0.25359 0.25961 0.26613 0.27481 0.28685 0.29259 0.29514 0.30325 0.31271 0.31903 0.32008 0.33094 0.33494 0.35028 0.35576 0.36121 0.36323 0.37083 0.37486 0.38271 0.39242 0.41274 0.42245 0.44404 0.44974 0.45955 0.47010 0.48871 0.49561 0.51113 0.52505 0.53788 0.54142 0.54449 0.55386 0.57367 0.57448 0.59566 0.60351 0.61594 0.63753 0.64546 0.64665 0.66805 0.66830 0.68536 0.68703 0.71669 0.72158 0.73821 0.79259 0.80444 0.81875 0.84821 0.87598 0.88548 0.90670 0.90873 0.93025 0.94068 0.94737 0.97917 0.98712 1.00152 1.02698 1.04426 1.06456 1.08438 1.09777 1.10479 1.20819 1.22676 1.23545 1.24243 1.29571 1.31088 1.33930 1.37827 1.41477 1.45586 1.50161 1.55324 1.58592 1.72898 1.77019 22.21134 22.40737 22.52222 22.52829 22.54487 22.56630 22.61238 22.65066 22.66979 22.72744 31.32349 31.35195 31.46096 31.49865 41.44269 41.44842 41.53708 41.56416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N N C C C C C C C C C C H H H H H H H H H H -0.187888 -0.270654 -0.211951 -0.206868 0.035961 -0.432934 0.023532 0.015844 -0.406885 -0.513880 -0.537840 0.045267 0.299324 0.264541 -0.296113 -0.498500 0.445894 -0.368801 0.236984 0.236875 0.253691 0.253771 0.259327 0.259298 0.372426 0.300990 0.335745 0.292845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N N N C C C C C C C C C C -0.187888 -0.270654 -0.211951 -0.206868 0.035961 -0.060508 0.023532 0.015844 0.066973 -0.006418 -0.019215 0.045267 0.299324 0.264541 0.004877 -0.162755 0.445894 -0.075955 0.00000 -3.57748284e+00 -9.72087961e-01 1.11046058e-03 3.30519152e+02 6.29124613e-01 1.84909857e+02 4.26711128e-02 2.58608866e-02 6.93958561e+01 -7.4942 -2.3454 0.0008 0.0009 0.0009 4.1673 20.5445 51.1113 57.2865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5407 51.1079 57.2862 59.0289 61.9976 81.2188 135.7325 150.4492 164.6625 201.4489 244.9069 271.7595 319.2473 334.4185 370.6675 391.7671 432.3933 455.4000 495.7711 513.5030 515.2132 594.5958 628.9380 652.3409 671.0065 705.9705 724.8742 730.8965 731.0876 742.9737 754.2561 820.0762 830.2891 862.8845 863.1110 887.5263 938.6782 958.2237 962.9767 994.6483 1011.0064 1030.6287 1054.1842 1065.8139 1101.2635 1137.7544 1162.1984 1166.9486 1181.1045 1186.8842 1205.4374 1213.0074 1233.5389 1239.1881 1258.4080 1301.8241 1340.3343 1359.4316 1387.0903 1423.7552 1434.6766 1447.9569 1468.1038 1476.7945 1517.0137 1578.9771 1623.6003 1647.4324 2996.0965 3013.4948 3050.0310 3056.7763 3075.3242 3124.9009 3179.7666 3189.2737 3200.0526 3242.6765 2.6813 4.1176 3.7714 5.3979 7.2195 5.8942 5.2948 9.7217 5.4157 6.9624 6.3986 4.1912 8.7585 4.5881 12.6378 9.0415 3.4492 3.9171 8.2519 5.8100 3.6674 5.3691 8.0717 7.8934 9.9513 7.5034 4.9032 1.5823 3.3056 1.1001 12.5039 1.1765 5.1341 1.4151 3.3233 7.3616 3.1345 3.7491 1.4067 1.0498 1.3141 4.7059 2.2280 2.0872 4.0975 1.3706 3.2177 8.9429 1.1542 1.1796 1.4293 5.0087 1.8900 1.5485 1.6963 2.0803 4.6755 7.2131 4.8345 1.0824 1.0945 5.5125 1.1217 2.7212 4.0489 5.0009 7.4032 11.5773 1.0590 1.0598 1.0616 1.1045 1.1045 1.1080 1.0894 1.0919 1.0963 1.0793 0.0007 0.0063 0.0073 0.0111 0.0163 0.0229 0.0575 0.1297 0.0865 0.1665 0.2261 0.1824 0.5259 0.3023 1.0230 0.8176 0.3799 0.4786 1.1950 0.9026 0.5736 1.1184 1.8812 1.9791 2.6399 2.2033 1.5179 0.4980 1.0410 0.3578 4.1912 0.4662 2.0853 0.6208 1.4587 3.4165 1.6273 2.0282 0.7686 0.6119 0.7914 2.9451 1.4588 1.3969 2.9279 1.0453 2.5607 7.1751 0.9486 0.9790 1.2237 4.3421 1.6944 1.4010 1.5827 2.0772 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