Gaussian 09 GINC-KIMIK2030 CBGUSER 000131149 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.13109999999995 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,10,6,5,4,3,7,8,9,2,1/E:(13,14)/CRV:1.3,8.1,13.1,14.1/rA:29SOOOOO1OO1O1NCCCCCC3HHHHHHHHHHHHH/rB:s1;;;;;s1;s1;s1;;s2;s3s11;s4s12;s10s11;s5s13;s6s14;s11;s12;s13;s14;s15;s15;s3;s10;s10;s16;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19035.inp" -scrdir="/scratch/" chk=000131149.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131149 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 32 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 3 4 4 5 5 6 7 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 7 8 9 11 12 23 13 27 15 28 16 29 14 24 25 12 14 17 13 18 15 19 16 20 21 22 26 1.6275 1.6314 1.4511 1.4511 1.4358 1.4344 0.9729 1.4285 0.9726 1.4244 0.9724 1.2279 0.986 1.4593 1.019 1.0195 1.5428 1.5383 1.0976 1.5379 1.096 1.5283 1.0962 1.513 1.0872 1.0951 1.0939 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 7 7 8 1 12 13 15 1 14 14 24 2 2 2 12 12 14 3 3 3 11 11 13 4 4 4 12 12 15 10 10 10 11 11 16 5 5 5 13 13 21 6 6 14 1 1 1 1 1 1 2 3 4 5 7 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 7 8 9 8 9 9 11 23 27 28 29 24 25 25 12 14 17 14 17 17 11 13 18 13 18 18 12 15 19 15 19 19 11 16 20 16 20 20 13 21 22 21 22 22 14 26 26 103.6966 107.0945 109.2584 107.5227 107.9077 120.1522 119.3236 107.5006 107.4968 107.0098 115.2869 110.4046 109.4522 105.8647 107.459 108.8161 107.6731 115.158 108.1541 109.3285 107.1967 108.9797 107.3206 115.6283 108.7547 108.6605 110.1207 107.3893 107.4817 112.0353 110.8962 108.7483 113.0567 106.4042 105.1408 110.24 113.441 108.1484 108.877 107.5177 108.3614 110.8283 111.711 109.4203 123.1616 120.5834 116.2205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 2 8 9 1 1 1 23 23 23 27 27 27 28 28 28 24 24 24 25 25 25 2 2 2 14 14 14 17 17 17 2 2 2 12 12 12 17 17 17 3 3 3 11 11 11 18 18 18 4 4 4 12 12 12 19 19 19 10 10 11 11 20 20 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 2 2 2 7 7 7 11 11 11 12 12 12 13 13 13 15 15 15 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 29 29 29 12 14 17 11 13 18 12 15 19 13 21 22 11 16 20 11 16 20 3 13 18 3 13 18 3 13 18 10 16 20 10 16 20 10 16 20 4 15 19 4 15 19 4 15 19 5 21 22 5 21 22 5 21 22 6 26 6 26 6 26 -173.5302 -60.0039 71.6105 -47.7091 -160.9266 68.1093 174.6959 -59.996 58.3998 -68.6541 57.1662 174.6621 179.8988 -57.8634 58.9925 -179.6281 -59.4969 58.6758 59.012 -62.1359 -176.7202 -57.1367 -178.2847 67.131 67.296 -54.4444 -176.969 -54.1207 -175.8611 61.6144 -176.7248 61.5348 -60.9897 175.92 -65.1282 56.319 -63.4018 55.5499 176.9972 58.5717 177.5234 -61.0293 174.4341 54.985 -66.7289 -64.7849 175.766 54.0522 57.7896 -61.6594 176.6267 57.5707 -60.4917 177.2063 178.6107 60.5483 -61.7537 -58.4519 -176.5143 61.1837 3.1214 -174.7511 -119.813 62.3145 115.6428 -62.2297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7229 LenP2D= 23480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.14D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00289 0.00412 0.00435 0.00504 0.00587 0.00803 0.00868 0.01027 0.01115 0.01364 0.01466 0.03354 0.03951 0.04178 0.04482 0.04659 0.04923 0.04979 0.05325 0.05556 0.05813 0.05913 0.06021 0.06190 0.07162 0.07630 0.07937 0.08014 0.10733 0.13318 0.14519 0.15213 0.15719 0.15876 0.16091 0.16142 0.16169 0.16292 0.16507 0.16747 0.17536 0.18019 0.18509 0.18696 0.19420 0.19571 0.20601 0.21719 0.22072 0.22438 0.22592 0.25708 0.26446 0.29312 0.29851 0.31585 0.31764 0.33081 0.33326 0.34029 0.34104 0.34191 0.34294 0.34377 0.34977 0.35990 0.38622 0.40747 0.41916 0.42147 0.44161 0.44467 0.45810 0.50418 0.52471 0.52913 0.52991 0.68967 0.92207 0.94997 RFO step: Lambda=-4.24105877D-07. 1 2 3 0.00134664 0.00000150 0.00000000 0.00000132 0.00000022 0.00000022 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 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 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 3.70839 3.45893 3.02963 3.03607 2.76339 2.78051 1.87944 2.77966 1.87671 2.78632 1.86755 2.36576 1.89368 2.71744 1.93350 1.92268 2.90597 3.00420 2.08979 2.91613 2.08373 2.88869 2.10224 2.89740 2.10648 2.09771 2.09439 2.10866 1.54625 2.04980 1.89728 1.81472 1.93199 2.12752 2.02153 1.87624 1.87137 1.92773 1.84071 2.01236 2.07765 2.03864 1.91419 1.86259 1.92881 1.97344 1.91941 1.86430 1.92955 1.92110 1.83057 1.94128 1.89105 1.94722 1.86064 1.92536 1.90106 1.96909 1.91456 1.89222 1.94832 1.94271 1.97676 1.92545 1.81847 1.84593 1.82310 1.93435 1.95252 1.91649 1.91835 1.91704 2.15193 2.13904 1.99011 2.73706 -1.71285 0.79274 -0.51248 -2.57142 1.39850 1.71446 -2.42521 -0.40448 -1.05287 1.09873 -3.08768 -3.08998 -0.94638 1.12853 -3.10318 -1.04027 1.10570 2.13165 -0.02830 -2.10555 -1.59625 2.52699 0.44974 1.02565 -1.11421 3.02262 -1.05077 3.09255 0.94620 -3.13295 1.01038 -1.13597 3.13374 -0.97978 0.99433 -1.04343 1.12624 3.10034 1.07024 -3.04328 -1.06917 -2.82389 1.34333 -0.76809 -0.67916 -2.79513 1.37663 1.43460 -0.68137 -2.79280 1.04952 -1.02555 -3.13632 3.12831 1.05324 -1.05753 -1.03077 -3.10584 1.06657 -0.20111 3.00866 -2.37400 0.83577 1.95273 -1.12069 0.00009 -0.00012 0.00007 0.00007 -0.00005 0.00007 0.00001 -0.00012 -0.00004 -0.00005 -0.00002 -0.00006 0.00003 -0.00003 0.00000 0.00001 -0.00007 0.00007 0.00002 -0.00008 0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00010 -0.00013 0.00005 0.00001 -0.00003 -0.00015 -0.00002 0.00000 0.00000 -0.00006 0.00003 0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00007 0.00002 0.00001 -0.00007 0.00004 0.00001 0.00002 0.00001 -0.00001 0.00004 0.00004 -0.00002 -0.00006 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00002 -0.00001 -0.00003 0.00006 -0.00003 0.00007 -0.00005 -0.00005 -0.00002 0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00071 -0.00042 0.00006 0.00014 0.00023 0.00016 0.00002 0.00011 0.00001 -0.00019 -0.00001 -0.00004 -0.00002 0.00014 0.00009 0.00004 0.00002 -0.00021 0.00001 0.00001 -0.00003 -0.00007 0.00001 0.00016 -0.00010 0.00001 0.00003 0.00001 0.00009 0.00019 0.00010 0.00000 -0.00005 -0.00026 -0.00040 -0.00002 0.00006 0.00008 0.00009 -0.00034 -0.00025 -0.00057 -0.00009 0.00005 -0.00004 0.00016 -0.00014 0.00007 0.00004 -0.00003 -0.00014 -0.00012 0.00007 0.00018 0.00011 -0.00002 -0.00003 0.00006 -0.00017 0.00006 0.00000 0.00018 -0.00006 -0.00031 0.00002 0.00015 0.00010 0.00005 0.00011 -0.00023 -0.00004 0.00001 0.00001 0.00012 -0.00013 -0.00066 -0.00059 -0.00065 -0.00237 -0.00259 -0.00223 0.00095 0.00112 0.00121 -0.00049 -0.00063 -0.00052 -0.00163 -0.00150 -0.00146 -0.00104 -0.00123 -0.00111 -0.00113 -0.00086 -0.00113 -0.00331 -0.00304 -0.00332 0.00044 0.00053 0.00033 0.00033 0.00042 0.00022 0.00024 0.00033 0.00013 0.00020 0.00021 0.00025 0.00023 0.00023 0.00028 0.00019 0.00020 0.00024 0.00001 -0.00006 -0.00006 -0.00003 -0.00011 -0.00010 0.00010 0.00002 0.00003 0.00058 0.00058 0.00074 0.00074 0.00074 0.00090 0.00060 0.00060 0.00076 -0.00055 -0.00062 -0.00045 -0.00052 -0.00041 -0.00048 0.00147 -0.00021 0.00014 0.00006 -0.00043 0.00009 0.00002 -0.00027 -0.00005 -0.00008 -0.00003 -0.00005 0.00005 -0.00025 -0.00004 0.00000 -0.00015 0.00059 0.00007 -0.00015 0.00001 0.00017 0.00002 -0.00009 -0.00006 0.00002 -0.00003 0.00006 -0.00022 0.00054 -0.00041 0.00051 -0.00013 -0.00024 -0.00025 -0.00016 -0.00010 0.00002 -0.00052 0.00008 -0.00005 -0.00024 0.00025 0.00001 0.00017 0.00001 -0.00006 -0.00039 0.00010 -0.00001 0.00012 -0.00013 0.00010 -0.00016 -0.00042 0.00003 0.00017 0.00003 0.00011 0.00008 0.00025 0.00029 -0.00023 -0.00034 -0.00024 0.00022 0.00001 0.00005 -0.00014 0.00028 -0.00007 -0.00011 0.00025 -0.00007 -0.00017 0.00031 0.00083 0.00057 0.00194 0.00139 0.00140 -0.00034 -0.00017 -0.00054 0.00175 0.00165 0.00152 0.00033 0.00012 0.00034 -0.00103 -0.00066 -0.00087 -0.00087 -0.00083 -0.00115 -0.00131 -0.00127 -0.00160 -0.00038 -0.00035 -0.00013 -0.00058 -0.00055 -0.00033 -0.00005 -0.00002 0.00020 0.00055 0.00086 0.00084 0.00088 0.00119 0.00117 0.00055 0.00086 0.00084 -0.00062 -0.00040 -0.00059 -0.00058 -0.00036 -0.00056 -0.00066 -0.00043 -0.00063 0.00097 0.00076 0.00076 0.00047 0.00027 0.00027 0.00069 0.00048 0.00049 0.00073 0.00064 0.00045 0.00035 0.00076 0.00067 0.00218 -0.00063 0.00020 0.00020 -0.00020 0.00025 0.00004 -0.00016 -0.00005 -0.00028 -0.00004 -0.00009 0.00004 -0.00011 0.00004 0.00005 -0.00012 0.00038 0.00008 -0.00014 -0.00003 0.00009 0.00003 0.00007 -0.00017 0.00003 -0.00001 0.00007 -0.00013 0.00073 -0.00031 0.00051 -0.00018 -0.00049 -0.00066 -0.00018 -0.00004 0.00010 -0.00043 -0.00026 -0.00031 -0.00082 0.00016 0.00007 0.00013 0.00017 -0.00020 -0.00032 0.00015 -0.00004 -0.00002 -0.00025 0.00017 0.00001 -0.00031 0.00001 0.00014 0.00009 -0.00006 0.00014 0.00025 0.00047 -0.00029 -0.00065 -0.00021 0.00036 0.00011 0.00010 -0.00004 0.00005 -0.00011 -0.00010 0.00026 0.00005 -0.00031 -0.00035 0.00024 -0.00008 -0.00043 -0.00120 -0.00083 0.00061 0.00095 0.00067 0.00127 0.00102 0.00100 -0.00130 -0.00138 -0.00112 -0.00207 -0.00190 -0.00198 -0.00199 -0.00168 -0.00229 -0.00462 -0.00431 -0.00491 0.00005 0.00017 0.00020 -0.00025 -0.00013 -0.00010 0.00019 0.00031 0.00034 0.00075 0.00107 0.00110 0.00110 0.00142 0.00144 0.00074 0.00105 0.00108 -0.00060 -0.00046 -0.00065 -0.00062 -0.00047 -0.00066 -0.00056 -0.00041 -0.00061 0.00155 0.00135 0.00151 0.00121 0.00101 0.00117 0.00129 0.00109 0.00125 0.00019 0.00002 -0.00001 -0.00017 0.00035 0.00018 3.71057 3.45830 3.02983 3.03627 2.76318 2.78076 1.87948 2.77950 1.87666 2.78604 1.86751 2.36567 1.89372 2.71733 1.93354 1.92272 2.90585 3.00458 2.08987 2.91599 2.08370 2.88879 2.10227 2.89747 2.10632 2.09773 2.09438 2.10873 1.54611 2.05052 1.89698 1.81523 1.93181 2.12703 2.02088 1.87606 1.87133 1.92783 1.84028 2.01209 2.07734 2.03783 1.91434 1.86266 1.92894 1.97361 1.91921 1.86397 1.92970 1.92106 1.83055 1.94103 1.89122 1.94723 1.86033 1.92537 1.90120 1.96918 1.91450 1.89236 1.94857 1.94318 1.97647 1.92480 1.81826 1.84630 1.82321 1.93445 1.95248 1.91654 1.91824 1.91694 2.15219 2.13909 1.98981 2.73671 -1.71261 0.79266 -0.51291 -2.57262 1.39767 1.71507 -2.42426 -0.40381 -1.05160 1.09975 -3.08668 -3.09127 -0.94776 1.12742 -3.10525 -1.04217 1.10372 2.12966 -0.02998 -2.10784 -1.60087 2.52268 0.44482 1.02570 -1.11404 3.02283 -1.05102 3.09242 0.94610 -3.13276 1.01068 -1.13564 3.13449 -0.97871 0.99543 -1.04233 1.12765 3.10179 1.07097 -3.04223 -1.06809 -2.82449 1.34287 -0.76874 -0.67978 -2.79560 1.37597 1.43404 -0.68178 -2.79340 1.05107 -1.02420 -3.13481 3.12952 1.05426 -1.05636 -1.02949 -3.10475 1.06782 -0.20092 3.00868 -2.37400 0.83560 1.95308 -1.12050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000038 0.006710 0.001347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.101003e-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 1 1 1 1 2 3 3 4 4 5 5 6 7 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 7 8 9 11 12 23 13 27 15 28 16 29 14 24 25 12 14 17 13 18 15 19 16 20 21 22 26 1.9624 1.8304 1.6032 1.6066 1.4623 1.4714 0.9946 1.4709 0.9931 1.4745 0.9883 1.2519 1.0021 1.438 1.0232 1.0174 1.5378 1.5898 1.1059 1.5431 1.1027 1.5286 1.1125 1.5332 1.1147 1.1101 1.1083 1.1159 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 2 2 2 7 7 8 1 12 13 15 1 14 14 24 2 2 2 12 12 14 3 3 3 11 11 13 4 4 4 12 12 15 10 10 10 11 11 16 5 5 5 13 13 21 6 6 14 1 1 1 1 1 1 2 3 4 5 7 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 7 8 9 8 9 9 11 23 27 28 29 24 25 25 12 14 17 14 17 17 11 13 18 13 18 18 12 15 19 15 19 19 11 16 20 16 20 20 13 21 22 21 22 22 14 26 26 88.5935 117.4446 108.7063 103.976 110.6948 121.8981 115.8254 107.5008 107.2217 110.4507 105.4648 115.2995 119.0406 116.8057 109.6747 106.7188 110.5128 113.0699 109.974 106.8163 110.5553 110.0707 104.884 111.2271 108.349 111.5674 106.6071 110.3152 108.9228 112.8206 109.6963 108.4161 111.6304 111.309 113.26 110.3199 104.1909 105.7642 104.4562 110.8302 111.8711 109.807 109.9133 109.8383 123.2965 122.5577 114.0252 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 7 8 9 2 8 9 1 1 1 23 23 23 27 27 27 28 28 28 24 24 24 25 25 25 2 2 2 14 14 14 17 17 17 2 2 2 12 12 12 17 17 17 3 3 3 11 11 11 18 18 18 4 4 4 12 12 12 19 19 19 10 10 11 11 20 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 2 2 2 7 7 7 11 11 11 12 12 12 13 13 13 15 15 15 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 11 11 11 29 29 29 12 14 17 11 13 18 12 15 19 13 21 22 11 16 20 11 16 20 3 13 18 3 13 18 3 13 18 10 16 20 10 16 20 10 16 20 4 15 19 4 15 19 4 15 19 5 21 22 5 21 22 5 21 22 6 26 6 26 6 156.8221 -98.1391 45.4208 -29.3632 -147.3315 80.1283 98.2315 -138.9543 -23.175 -60.325 62.9525 -176.9113 -177.0426 -54.2233 64.6603 -177.7991 -59.6032 63.3522 122.1345 -1.6215 -120.6393 -91.4581 144.7859 25.7681 58.7653 -63.8395 173.1835 -60.2049 177.1902 54.2133 -179.5047 57.8904 -65.0865 179.5499 -56.1373 56.9708 -59.7842 64.5286 177.6367 61.3201 -174.3672 -61.2591 -161.7969 76.9672 -44.0086 -38.9131 -160.149 78.8753 82.1963 -39.0396 -160.0154 60.133 -58.7595 -179.6979 179.2389 60.3464 -60.592 -59.0591 -177.9515 61.1101 -11.5225 172.3837 -136.0199 47.8863 111.8831 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 246.13109999999995 AuxInfo=1/0/N:16,15,14,13,12,11,10,6,5,4,3,7,8,9,2,1/E:(13,14)/CRV:1.3,8.1,13.1,14.1/rA:29SOOOOO1OO1O1NCCCCCC3HHHHHHHHHHHHH/rB:s1;;;;;s1;s1;s1;;s2;s3s11;s4s12;s10s11;s5s13;s6s14;s11;s12;s13;s14;s15;s15;s3;s10;s10;s16;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627513 0.000000 4.382949 2.837950 0.000000 4.766956 3.537716 3.672812 0.000000 6.591221 5.151306 4.197396 2.746168 0.000000 4.946042 4.084750 2.902178 6.004576 7.052689 0.000000 1.631376 2.562720 5.138358 5.468689 6.820391 6.040207 0.000000 1.451122 2.478508 5.207899 4.582759 6.793614 5.893240 2.488507 0.000000 1.451086 2.512437 4.727890 5.882994 7.661726 4.413359 2.494561 2.515312 0.000000 4.415700 3.729724 3.546407 4.880337 6.798003 2.624154 5.933802 4.714301 4.208337 0.000000 2.645616 1.435828 2.397197 3.068544 5.009033 3.463594 3.924835 3.058962 3.202174 2.500893 0.000000 3.950411 2.402339 1.434422 2.432483 3.778189 3.605804 4.912739 4.399535 4.574456 3.118230 1.542847 0.000000 4.434007 2.924582 2.420224 1.428480 2.402703 5.066834 5.031118 4.696978 5.407394 4.565026 2.607283 1.537863 0.000000 3.084633 2.419250 2.906731 4.504059 6.346513 2.414444 4.533588 3.670640 2.904145 1.459340 1.538307 2.600900 3.987908 0.000000 5.876124 4.309990 2.878620 2.383499 1.424360 5.678441 6.343673 6.219623 6.769607 5.522959 3.948777 2.542476 1.528273 5.138706 0.000000 3.719341 2.935008 2.540843 5.316653 6.595499 1.227922 4.837998 4.709783 3.257628 2.380344 2.503203 3.017955 4.426759 1.513021 5.307581 0.000000 2.852524 2.055034 3.339189 2.762954 5.171992 4.360359 4.212020 2.703973 3.594870 2.746227 1.097586 2.154138 2.852069 2.165356 4.272633 3.450591 0.000000 4.778928 3.346981 2.048132 2.656426 4.071202 3.693934 5.894820 5.061024 5.293366 2.816286 2.160764 1.095989 2.155177 2.853098 2.783789 3.385459 2.473869 0.000000 3.985929 2.581065 2.743895 2.045264 2.629142 5.390288 4.260858 4.365640 5.074419 5.129181 2.837509 2.183886 1.096232 4.266609 2.148090 4.596947 3.169235 3.073519 0.000000 2.727297 2.694862 3.894478 5.187299 7.202915 3.067608 4.264983 3.238114 2.224526 2.034798 2.208825 3.553385 4.807322 1.087171 6.075619 2.120349 2.552400 3.859273 4.947218 0.000000 6.506306 4.938793 3.242806 2.651108 2.041309 5.760406 7.166441 6.754834 7.318607 5.405832 4.275202 2.804997 2.173685 5.316399 1.095062 5.557171 4.496624 2.599540 3.065771 6.308408 0.000000 6.073023 4.474030 2.585982 3.350752 2.051104 5.389231 6.427049 6.648635 6.829797 5.746613 4.252886 2.827244 2.183819 5.272513 1.093890 5.124811 4.811372 3.187650 2.513145 6.239083 1.786709 0.000000 4.012330 2.514491 0.972890 3.887048 4.219050 3.335627 4.495529 4.988953 4.423108 4.182282 2.608396 1.960459 2.544158 3.244727 3.091700 2.765313 3.597055 2.846894 2.454249 4.076501 3.727762 2.676822 0.000000 5.019548 4.037171 3.121492 4.629552 6.278807 2.544788 6.441279 5.367252 4.950384 1.018978 2.713999 2.780184 4.228035 2.050582 4.946763 2.597909 3.051481 2.219161 4.940241 2.901482 4.696501 5.138084 3.926038 0.000000 4.528026 3.974538 4.168319 4.680516 6.886069 3.639826 6.111338 4.502592 4.491350 1.019514 2.686487 3.406078 4.672389 2.039614 5.715264 3.282662 2.503406 3.005072 5.285613 2.362087 5.539419 6.116754 4.794808 1.626563 0.000000 3.349638 2.718164 2.764088 5.606413 6.689840 2.025987 4.167371 4.584202 2.829118 3.394351 2.854919 3.419446 4.602551 2.232173 5.507519 1.103581 3.867126 4.053589 4.512477 2.562497 5.950054 5.215031 2.590326 3.654921 4.211436 0.000000 5.346245 4.187052 4.364161 0.972590 2.322420 6.871497 5.819155 5.111754 6.567111 5.850391 3.940932 3.269036 1.954967 5.419925 2.508044 6.170974 3.641273 3.543979 2.271069 6.072690 2.882398 3.509199 4.458454 5.585992 5.643000 6.367921 0.000000 7.491287 6.009495 4.720042 3.623543 0.972389 7.541480 7.701317 7.744453 8.508495 7.439741 5.816229 4.475697 3.240275 7.071954 1.945426 7.209324 6.029387 4.653748 3.516920 7.982095 2.263756 2.270506 4.787373 6.826603 7.570962 7.323322 3.208446 0.000000 2.237766 2.709477 4.870894 5.693303 6.685748 5.836742 0.985953 3.352413 2.833194 6.144749 4.129889 4.909558 5.024519 4.697824 6.189129 4.699951 4.631266 5.951913 4.183597 4.563986 7.072485 6.109824 4.103671 6.558394 6.464893 3.873968 6.021828 7.503003 0.000000 0.5629301 0.3457882 0.2570473 -18.79777 -18.78609 -18.77352 -18.75751 -13.99171 -10.00213 -9.99507 -9.98253 -9.97780 -9.96135 -9.95085 -8.00880 -6.02714 -6.02651 -6.02597 -1.17717 -1.03655 -1.02276 -1.01831 -0.99106 -0.97992 -0.96666 -0.95517 -0.84452 -0.75948 -0.71677 -0.67011 -0.66198 -0.62683 -0.58696 -0.56766 -0.52127 -0.50984 -0.50822 -0.49093 -0.48801 -0.47892 -0.47055 -0.44956 -0.44227 -0.43074 -0.42645 -0.40840 -0.39481 -0.39174 -0.38022 -0.37745 -0.36049 -0.35722 -0.34305 -0.33536 -0.33253 -0.32226 -0.31785 -0.30713 -0.30072 -0.29662 -0.28762 -0.26056 -0.24338 -0.23780 -0.20434 -0.20022 -0.09653 -0.06280 -0.03460 -0.00045 0.00735 0.02279 0.02970 0.04452 0.06154 0.07045 0.08168 0.09409 0.10051 0.11526 0.12013 0.12842 0.12974 0.13453 0.14826 0.16023 0.16499 0.17853 0.18747 0.20043 0.20646 0.21667 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74096 1.22753 0.97470 1.00719 1.20426 0.20879 1.79834 1.79880 1.79969 0.20833 0.20799 0.20772 0.72787 0.73668 0.74681 0.37349 0.37754 0.34059 1.13228 0.85940 0.92530 0.95875 1.08984 1.16605 1.21150 0.36297 0.37347 0.43802 1.13230 0.85946 0.94501 0.91521 1.33114 1.14968 0.98178 0.50291 0.36854 0.20661 1.13225 0.85956 0.93813 0.90880 1.22052 1.16512 1.08748 0.41405 0.36323 0.36196 1.13225 0.85959 0.93820 0.89901 1.01034 1.12881 1.33448 0.23468 0.41248 0.50751 1.13253 0.85914 0.98028 0.85094 0.95103 1.08274 1.34178 0.33450 0.19660 0.42798 1.13238 0.85934 0.94817 0.94499 1.32758 1.12141 1.00588 0.53408 0.43746 0.24529 1.13261 0.85892 0.97172 1.00815 1.24662 1.16231 0.97735 0.43711 0.39742 0.28469 1.13258 0.85896 0.96611 1.00641 1.05189 1.12052 1.22583 0.31945 0.36753 0.43575 1.15945 0.83084 0.85283 0.80433 1.09028 1.03767 0.92528 0.34552 0.30904 0.14322 1.17447 0.81384 0.74996 0.58789 0.89660 0.79676 0.86289 -0.00659 0.02486 0.22298 1.17438 0.81395 0.74243 0.56961 0.89139 0.89452 0.78722 0.04706 0.17176 0.04976 1.17437 0.81402 0.74423 0.54787 0.89899 0.89553 0.78676 0.04198 0.15587 0.05515 1.17425 0.81402 0.73270 0.59724 0.92512 0.85738 0.86821 0.18316 0.05140 0.05171 1.17432 0.81418 0.74600 0.59023 0.83273 0.81467 0.97670 0.09214 0.07743 0.25605 1.17461 0.81385 0.79865 0.45217 0.66830 0.87399 0.94670 0.14633 0.05379 0.16355 0.51384 0.16536 0.51614 0.23042 0.51933 0.24301 0.51251 0.15327 0.52034 0.26573 0.52031 0.26676 0.49380 0.16034 0.50780 0.21435 0.51078 0.23102 0.51930 0.30938 0.48570 0.13616 0.49353 0.13961 0.46740 0.12126 5.5764 -2.1389 -2.7842 6.5896 -96.6673 -128.4661 -93.4975 6.3429 0.4235 12.6693 9.5430 -22.2558 12.7128 6.3429 0.4235 12.6693 173.7750 -14.4118 -21.8884 50.4256 26.1239 -26.5598 3.8104 2.7936 2.4098 -9.5102 -2505.8348 -2049.1648 -476.2303 -46.5392 -121.2887 -34.7343 30.5290 17.5292 44.4422 -873.0521 -580.3602 -381.5708 -15.6865 64.6342 1.3033 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 0 246.13109999999995 AuxInfo=1/0/N:16,15,14,13,12,11,10,6,5,4,3,7,8,9,2,1/E:(13,14)/CRV:1.3,8.1,13.1,14.1/rA:29SOOOOO1OO1O1NCCCCCC3HHHHHHHHHHHHH/rB:s1;;;;;s1;s1;s1;;s2;s3s11;s4s12;s10s11;s5s13;s6s14;s11;s12;s13;s14;s15;s15;s3;s10;s10;s16;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.962395 0.000000 4.462628 2.883138 0.000000 3.015908 3.174796 3.700209 0.000000 5.153587 5.229546 4.410296 2.788432 0.000000 6.049058 4.100804 3.323746 6.133119 7.583989 0.000000 1.830386 2.650466 5.299992 4.792105 6.716637 6.267218 0.000000 1.603213 3.053086 4.795157 3.063870 4.378799 7.051173 2.708884 0.000000 1.606618 2.907670 5.420436 3.237143 5.795441 6.612472 2.830192 2.805997 0.000000 5.281064 3.734512 3.605555 4.627367 6.593213 2.768927 6.132496 6.420703 5.242685 0.000000 2.913689 1.462321 2.473580 2.692456 4.890728 3.640006 4.004328 3.928311 3.307231 2.506104 0.000000 3.739803 2.453023 1.471383 2.417113 3.788007 3.903665 4.982206 4.201402 4.377569 3.049016 1.537772 0.000000 3.471306 2.986746 2.470767 1.470933 2.374038 5.396089 4.979601 3.371651 4.199976 4.453247 2.542522 1.543148 0.000000 4.146447 2.450148 3.033631 4.205413 6.311019 2.454702 4.784267 5.360747 4.351266 1.438009 1.589752 2.609208 3.975738 0.000000 4.932463 4.479806 3.160964 2.462042 1.474457 6.245408 6.451056 4.567061 5.585302 5.308239 3.884642 2.558868 1.528630 5.136461 0.000000 4.809687 2.872425 2.767678 5.159375 6.843127 1.251906 5.051165 5.868799 5.401044 2.453800 2.563399 3.121484 4.541639 1.533239 5.610752 0.000000 2.853873 2.120064 3.428905 2.319200 4.906422 4.519116 4.211100 3.940220 2.714525 2.738923 1.105869 2.179334 2.771631 2.183458 4.059627 3.490168 0.000000 4.665702 3.391817 2.052879 2.873595 4.068364 3.943830 5.969577 5.175835 5.046344 2.656243 2.155966 1.102660 2.201850 2.780936 2.692733 3.424488 2.525619 0.000000 3.127907 2.836951 2.606892 2.112467 2.580141 5.646693 4.429260 2.701528 4.222796 5.143716 2.949118 2.185412 1.112456 4.399555 2.156088 4.721749 3.349257 3.092819 0.000000 4.012636 2.587403 3.995571 4.672856 7.037670 3.074057 4.401275 5.437655 3.995118 2.139265 2.153775 3.507711 4.695236 1.114703 5.986602 2.126510 2.440001 3.778824 5.022659 0.000000 5.502952 4.976011 3.622654 2.708080 2.137825 6.352561 7.111876 5.338127 5.888889 5.051862 4.083726 2.812536 2.172307 5.176205 1.110059 5.818098 4.088346 2.510294 3.081975 6.053847 0.000000 5.525851 4.812344 2.873488 3.421173 2.149386 6.043422 6.852370 5.134012 6.368992 5.560912 4.296987 2.815408 2.172354 5.376376 1.108304 5.558350 4.710076 2.944174 2.496740 6.318383 1.815380 0.000000 3.998350 2.499387 0.994555 3.844174 4.572038 3.632647 4.612302 4.241878 5.181206 4.209996 2.637902 2.008540 2.653374 3.327343 3.551812 2.903013 3.644734 2.876051 2.372566 4.105564 4.224483 3.281229 0.000000 6.101306 4.402930 3.687739 5.359622 7.024419 2.310392 6.861650 7.164267 6.201057 1.023163 3.248333 3.475230 4.962233 2.090996 5.642991 2.484187 3.659896 2.960311 5.632931 2.869038 5.363077 5.717131 4.381597 0.000000 5.598084 4.296726 4.529001 4.915004 7.068133 3.648294 6.503618 6.823667 5.260389 1.017438 3.062996 3.764977 5.016449 2.126852 5.863275 3.332164 2.936556 3.308335 5.778413 2.413744 5.488290 6.250556 5.114289 1.738090 0.000000 4.358438 2.480418 2.845716 5.231716 6.843874 2.077483 4.299621 5.343132 5.198163 3.441064 2.770022 3.374533 4.568678 2.233625 5.750508 1.115857 3.770239 3.974534 4.482944 2.546391 6.153678 5.666096 2.585373 3.584335 4.270363 0.000000 3.388035 3.941085 4.435852 0.993113 2.338668 7.072880 5.171764 2.998809 3.612238 5.611570 3.650994 3.279457 2.003726 5.187530 2.575853 6.094345 3.264069 3.724445 2.381488 5.620576 2.908562 3.598137 4.500856 6.330519 5.871676 6.090683 0.000000 6.139300 6.178437 5.094841 3.680922 0.988262 8.270895 7.697448 5.322225 6.739293 7.279048 5.763058 4.562365 3.260953 7.118205 2.041800 7.620900 5.771756 4.687984 3.506770 7.897784 2.421905 2.458780 5.331453 7.638094 7.743775 7.672562 3.199106 0.000000 2.309259 2.383058 5.055873 5.055157 7.113099 5.519964 1.002093 3.472331 3.130184 5.562418 3.703235 4.833080 5.139231 4.172040 6.644412 4.334162 4.025839 5.762983 4.699457 3.688339 7.235120 6.981142 4.414399 6.244041 5.948191 3.576026 5.595498 8.094410 0.000000 0.4815236 0.3837404 0.2572438 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= 188 188 189 189 189 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7207 LenP2D= 23213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.46D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1288.90133096999 -1288.26341420422 0.637916765772 -1289.03915582237 -0.775741618155 -1286.58642498099 2.452730841388 -1289.49721053203 -2.910785551045 -1289.52660152147 -0.029390989440 -1289.58417685775 -0.057575336282 -1289.58601112052 -0.001834262768 -1289.58675403068 -0.000742910158 -1289.58681973999 -0.000065709314 -1289.58683273969 -0.000012999699 -1289.58683462999 -0.000001890295 -1289.58706735744 -0.000232727450 -1289.58706751614 -0.000000158700 -1289.58706761893 -0.000000102791 -1289.58706783314 -0.000000214214 -1289.58706785091 -0.000000017766 -1289.58706785169 -0.000000000781 -1289.58706785181 -0.000000000118 -1289.58706785183 -0.000000000025 -1289.58706785184 -0.000000000004 -1289.58706785 21 1.287073647667e+03 -5.960946439562e+03 1.923591270864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19393180e+00 -8.41501587e-01 -1.09538400e+00 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 16 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029570596 -0.019003270 -0.022955712 0.071727973 0.010684208 -0.057171248 0.010669589 0.021025883 -0.008442386 -0.016579089 0.003960946 0.027093222 0.003655001 -0.032326496 0.004014255 0.001647887 0.032961961 -0.004886846 0.013939110 -0.051406121 -0.048071901 0.006604918 -0.078065629 0.137147564 -0.128255177 0.101225636 -0.035248797 0.011140722 -0.005864110 0.016060706 0.006941128 0.002704898 0.034836094 -0.005145003 -0.011259983 0.002289438 0.009005416 -0.001171503 -0.003962505 0.008875199 0.028063362 0.004357560 -0.008737665 0.021762434 -0.008627693 -0.007219377 -0.014349758 -0.010707576 0.001356231 -0.002804156 0.008242960 0.000288918 0.003822708 0.002964432 -0.006422023 -0.002623500 -0.012546683 -0.007655053 -0.011648319 -0.001364806 -0.005186755 0.011616495 0.007581642 -0.007105603 0.008902476 -0.006499888 -0.004481020 -0.009661228 -0.014983246 0.003637124 0.015539348 -0.006530829 -0.006291784 -0.002162239 0.013909227 -0.003723530 -0.007794395 -0.005563143 0.013006597 -0.011036933 0.000892330 0.015060586 -0.001774597 -0.003495887 -0.000324914 0.000681881 -0.008330285 0.137147564 0.030031457 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1289.70261035127 -1289.70265708786 -0.000046736588 -1289.70262052775 0.000036560106 -1289.70265775108 -0.000037223327 -1289.70265995306 -0.000002201981 -1289.70266009351 -0.000000140452 -1289.70266012831 -0.000000034795 -1289.70266013972 -0.000000011418 -1289.70266014071 -0.000000000990 -1289.70266014069 0.000000000020 -1289.70266014073 -0.000000000041 -1289.70266014 11 1.284794634588e+03 -5.884198543189e+03 1.887979400680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 -88.340446 -18.828756 -18.823541 -18.814307 -18.813939 -18.786411 -18.784967 -18.781631 -18.777534 -14.009401 -10.006066 -9.983112 -9.976228 -9.973034 -9.969713 -9.962352 -7.929173 -5.949110 -5.948205 -5.946164 -1.032308 -0.979057 -0.966972 -0.954489 -0.944139 -0.938893 -0.934053 -0.928537 -0.840984 -0.726170 -0.699199 -0.654097 -0.642650 -0.584723 -0.557800 -0.534033 -0.511212 -0.502103 -0.492674 -0.481507 -0.465261 -0.456581 -0.447064 -0.438709 -0.431605 -0.427769 -0.410694 -0.403346 -0.383998 -0.376402 -0.371991 -0.361006 -0.355062 -0.342647 -0.315093 -0.307885 -0.304612 -0.302762 -0.298604 -0.293615 -0.289388 -0.276866 -0.269368 -0.248329 -0.240677 -0.239943 -0.226281 -0.216226 -0.176024 -0.109826 -0.087205 -0.044750 0.003772 0.016599 0.024628 0.037883 0.047459 0.063144 0.081690 0.084630 0.092363 0.098834 0.111181 0.119857 0.124834 0.135354 0.137139 0.152031 0.157810 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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0.15352 0.47206 0.14344 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 S O O O O O O O O N C C C C C C H H H H H H H H H H H H H 1.176862 -0.451471 -0.410712 -0.478886 -0.468374 -0.187602 -0.540296 -0.458832 -0.465866 -0.622807 -0.105968 -0.117224 -0.065214 -0.167097 -0.371124 -0.080857 0.319235 0.261826 0.240029 0.261444 0.206484 0.223533 0.346296 0.331071 0.300519 0.192975 0.386983 0.360574 0.384501 0.00000 6.37969644e-01 1.03375537e+00 7.96601045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6216 2.6275 2.0248 3.6923 -79.0854 -129.6608 -101.7974 -3.5575 1.0384 7.5791 24.4291 -26.1463 1.7171 -3.5575 1.0384 7.5791 56.0705 82.2315 30.3796 12.1949 23.2850 14.6187 -17.5629 51.2182 62.5733 -12.5791 -1423.5970 -2960.6163 -526.3307 10.9902 6.2984 127.7712 37.4991 -67.0287 -13.4512 -872.5089 -458.3781 -576.9569 -16.0252 -33.7588 0.0732 0 -1289.7026601 9.236E-9 5.624E-5 18.1624613,-19.4391174,1.2766561,-2.6449499,0.7719883,5.6349033 C01 [X(C6H13N1O8S1)] 0.6379696 1.0337554 0.796601 @ -0.000089400 -0.000060401 -0.000221920 -0.000034578 0.000164520 0.000030092 0.000064000 0.000031154 -0.000071905 0.000011028 0.000086248 -0.000072920 -0.000010840 0.000036278 0.000003317 0.000019824 -0.000058626 -0.000029413 0.000081436 -0.000024669 0.000053820 0.000049255 -0.000077703 0.000042043 -0.000015274 0.000051179 0.000088569 0.000036245 -0.000078495 -0.000050786 0.000097271 -0.000136048 -0.000104387 -0.000057398 -0.000078602 0.000060518 -0.000051587 -0.000077465 0.000082001 -0.000055974 0.000143339 0.000033766 0.000040917 -0.000034007 0.000014208 -0.000008168 0.000033562 0.000042242 -0.000009833 0.000012521 0.000025229 0.000003020 -0.000017787 0.000010836 -0.000005209 -0.000004306 -0.000003564 0.000046965 -0.000006567 0.000014122 0.000009523 0.000000529 -0.000009863 0.000004693 -0.000015131 0.000011271 -0.000035048 -0.000005008 0.000008196 -0.000005077 0.000020365 0.000024358 -0.000028719 0.000053002 0.000000386 0.000009937 -0.000004427 -0.000021024 -0.000032749 0.000023559 0.000002631 -0.000028795 -0.000014360 0.000000072 -0.000005464 0.000037348 0.000038105 246.13109999999995 AuxInfo=1/0/N:16,15,14,13,12,11,10,6,5,4,3,7,8,9,2,1/E:(13,14)/CRV:1.3,8.1,13.1,14.1/rA:29SOOOOO1OO1O1NCCCCCC3HHHHHHHHHHHHH/rB:s1;;;;;s1;s1;s1;;s2;s3s11;s4s12;s10s11;s5s13;s6s14;s11;s12;s13;s14;s15;s15;s3;s10;s10;s16;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000131149 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H13NO8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.13109999999995 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,10,6,5,4,3,7,8,9,2,1/E:(13,14)/CRV:1.3,8.1,13.1,14.1/rA:29SOOOOO1OO1O1NCCCCCC3HHHHHHHHHHHHH/rB:s1;;;;;s1;s1;s1;;s2;s3s11;s4s12;s10s11;s5s13;s6s14;s11;s12;s13;s14;s15;s15;s3;s10;s10;s16;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16850.inp" -scrdir="/scratch/" chk=000131149-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 000131149 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 32 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000283 0.000087 0.052976 0.018703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.856216e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1421.7217794169 194 448 194 68 68 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 29 29 29 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 0 246.13109999999995 AuxInfo=1/0/N:16,15,14,13,12,11,10,6,5,4,3,7,8,9,2,1/E:(13,14)/CRV:1.3,8.1,13.1,14.1/rA:29SOOOOO1OO1O1NCCCCCC3HHHHHHHHHHHHH/rB:s1;;;;;s1;s1;s1;;s2;s3s11;s4s12;s10s11;s5s13;s6s14;s11;s12;s13;s14;s15;s15;s3;s10;s10;s16;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.962395 0.000000 4.462628 2.883138 0.000000 3.015909 3.174796 3.700208 0.000000 5.153587 5.229546 4.410296 2.788431 0.000000 6.049058 4.100805 3.323747 6.133119 7.583989 0.000000 1.830385 2.650466 5.299992 4.792106 6.716638 6.267218 0.000000 1.603213 3.053087 4.795157 3.063870 4.378799 7.051173 2.708885 0.000000 1.606619 2.907669 5.420436 3.237144 5.795441 6.612473 2.830192 2.805997 0.000000 5.281064 3.734512 3.605556 4.627367 6.593213 2.768927 6.132496 6.420704 5.242685 0.000000 2.913690 1.462322 2.473580 2.692456 4.890728 3.640006 4.004328 3.928311 3.307231 2.506104 0.000000 3.739804 2.453023 1.471383 2.417113 3.788008 3.903666 4.982206 4.201402 4.377569 3.049016 1.537772 0.000000 3.471307 2.986746 2.470767 1.470933 2.374038 5.396090 4.979601 3.371651 4.199976 4.453248 2.542522 1.543148 0.000000 4.146448 2.450149 3.033632 4.205413 6.311020 2.454702 4.784267 5.360748 4.351266 1.438009 1.589752 2.609208 3.975738 0.000000 4.932463 4.479806 3.160964 2.462042 1.474457 6.245409 6.451056 4.567061 5.585302 5.308239 3.884642 2.558868 1.528629 5.136461 0.000000 4.809688 2.872426 2.767678 5.159375 6.843127 1.251906 5.051165 5.868800 5.401045 2.453801 2.563399 3.121484 4.541640 1.533240 5.610751 0.000000 2.853874 2.120064 3.428905 2.319200 4.906422 4.519117 4.211100 3.940221 2.714525 2.738923 1.105868 2.179334 2.771631 2.183458 4.059626 3.490169 0.000000 4.665702 3.391817 2.052880 2.873595 4.068364 3.943831 5.969578 5.175836 5.046344 2.656244 2.155966 1.102660 2.201850 2.780936 2.692733 3.424488 2.525619 0.000000 3.127908 2.836951 2.606891 2.112468 2.580142 5.646694 4.429261 2.701529 4.222797 5.143716 2.949118 2.185413 1.112456 4.399555 2.156087 4.721749 3.349258 3.092819 0.000000 4.012637 2.587404 3.995571 4.672856 7.037671 3.074057 4.401275 5.437656 3.995118 2.139265 2.153776 3.507711 4.695237 1.114703 5.986602 2.126510 2.440001 3.778825 5.022660 0.000000 5.502952 4.976011 3.622654 2.708080 2.137825 6.352561 7.111876 5.338127 5.888890 5.051863 4.083726 2.812536 2.172307 5.176205 1.110059 5.818099 4.088346 2.510294 3.081975 6.053847 0.000000 5.525851 4.812343 2.873488 3.421173 2.149387 6.043422 6.852370 5.134012 6.368992 5.560913 4.296987 2.815408 2.172353 5.376376 1.108304 5.558350 4.710076 2.944174 2.496739 6.318384 1.815380 0.000000 3.998350 2.499387 0.994554 3.844173 4.572038 3.632648 4.612302 4.241878 5.181206 4.209996 2.637902 2.008540 2.653374 3.327343 3.551812 2.903013 3.644734 2.876051 2.372565 4.105565 4.224483 3.281228 0.000000 6.101306 4.402930 3.687740 5.359621 7.024419 2.310392 6.861650 7.164267 6.201057 1.023163 3.248333 3.475230 4.962233 2.090996 5.642990 2.484187 3.659896 2.960311 5.632931 2.869037 5.363077 5.717131 4.381597 0.000000 5.598084 4.296725 4.529001 4.915003 7.068133 3.648294 6.503618 6.823668 5.260389 1.017437 3.062995 3.764976 5.016448 2.126851 5.863274 3.332164 2.936555 3.308334 5.778413 2.413744 5.488290 6.250556 5.114289 1.738089 0.000000 4.358438 2.480419 2.845717 5.231717 6.843875 2.077483 4.299621 5.343133 5.198164 3.441064 2.770023 3.374534 4.568679 2.233626 5.750508 1.115856 3.770239 3.974535 4.482945 2.546392 6.153679 5.666096 2.585374 3.584335 4.270363 0.000000 3.388035 3.941084 4.435851 0.993113 2.338668 7.072880 5.171763 2.998809 3.612237 5.611570 3.650993 3.279457 2.003725 5.187530 2.575852 6.094345 3.264068 3.724445 2.381488 5.620576 2.908562 3.598137 4.500855 6.330519 5.871676 6.090683 0.000000 6.139300 6.178437 5.094840 3.680922 0.988262 8.270895 7.697448 5.322225 6.739293 7.279048 5.763058 4.562364 3.260952 7.118205 2.041800 7.620900 5.771755 4.687984 3.506770 7.897784 2.421905 2.458780 5.331452 7.638094 7.743775 7.672563 3.199106 0.000000 2.309259 2.383058 5.055873 5.055157 7.113100 5.519964 1.002093 3.472332 3.130184 5.562418 3.703235 4.833080 5.139232 4.172040 6.644411 4.334162 4.025839 5.762984 4.699457 3.688340 7.235120 6.981142 4.414398 6.244041 5.948191 3.576026 5.595498 8.094409 0.000000 C6H13NO8S 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 0 246.13109999999995 AuxInfo=1/0/N:16,15,14,13,12,11,10,6,5,4,3,7,8,9,2,1/E:(13,14)/CRV:1.3,8.1,13.1,14.1/rA:29SOOOOO1OO1O1NCCCCCC3HHHHHHHHHHHHH/rB:s1;;;;;s1;s1;s1;;s2;s3s11;s4s12;s10s11;s5s13;s6s14;s11;s12;s13;s14;s15;s15;s3;s10;s10;s16;s4;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4815236 0.3837404 0.2572437 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= 8001 NPrTT= 40277 LenC2= 7207 LenP2D= 23213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.46D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1288.98870754605 -1289.03485004862 -0.046142502566 -1285.93689415157 3.097955897048 -1289.06631692543 -3.129422773863 -1287.38977903846 1.676537886976 -1289.53737547260 -2.147596434144 -1288.00754081599 1.529834656609 -1289.29254216194 -1.285001345947 -1289.28203527591 0.010506886031 -1289.67906834969 -0.397033073778 -1289.68305625641 -0.003987906718 -1289.70138766155 -0.018331405142 -1289.70249067373 -0.001103012180 -1289.70254706455 -0.000056390825 -1289.70265826226 -0.000111197705 -1289.70270073246 -0.000042470208 -1289.70274085819 -0.000040125721 -1289.70274347384 -0.000002615656 -1289.70270121734 0.000042256503 -1289.70270102344 0.000000193903 -1289.70270109801 -0.000000074576 -1289.70270152870 -0.000000430687 -1289.70270169456 -0.000000165865 -1289.70270170739 -0.000000012823 -1289.70270170806 -0.000000000669 -1289.70270170826 -0.000000000205 -1289.70270170827 -0.000000000012 -1289.70270170828 -0.000000000009 -1289.70270170830 -0.000000000024 -1289.70270171 29 1.284794368545e+03 -5.884197820355e+03 1.887978970685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614092. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.52D-15 1.11D-09 XBig12= 2.37D+03 4.03D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.52D-15 1.11D-09 XBig12= 5.46D+02 5.77D+00. 87 vectors produced by pass 2 Test12= 9.52D-15 1.11D-09 XBig12= 3.77D+00 2.93D-01. 87 vectors produced by pass 3 Test12= 9.52D-15 1.11D-09 XBig12= 6.08D-03 1.68D-02. 70 vectors produced by pass 4 Test12= 9.52D-15 1.11D-09 XBig12= 1.74D-06 1.10D-04. 8 vectors produced by pass 5 Test12= 9.52D-15 1.11D-09 XBig12= 6.16D-11 6.58D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.11D-09 XBig12= 8.09D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.891 -28.163 144.171 -12.706 9.680 113.932 640.858 -154.850 300.205 -78.010 36.521 294.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1760.100S 2017-07-16T20:40:46.000+02:00 -88.34046 -18.82876 -18.82355 -18.81430 -18.81395 -18.78641 -18.78497 -18.78163 -18.77753 -14.00942 -10.00607 -9.98312 -9.97624 -9.97304 -9.96972 -9.96235 -7.92918 -5.94912 -5.94821 -5.94617 -1.03231 -0.97905 -0.96697 -0.95449 -0.94414 -0.93890 -0.93405 -0.92854 -0.84098 -0.72617 -0.69920 -0.65410 -0.64265 -0.58472 -0.55780 -0.53403 -0.51121 -0.50210 -0.49268 -0.48151 -0.46526 -0.45658 -0.44707 -0.43871 -0.43161 -0.42777 -0.41069 -0.40335 -0.38400 -0.37640 -0.37199 -0.36101 -0.35507 -0.34264 -0.31510 -0.30789 -0.30462 -0.30277 -0.29861 -0.29362 -0.28939 -0.27687 -0.26937 -0.24833 -0.24068 -0.23994 -0.22628 -0.21624 -0.17603 -0.10983 -0.08721 -0.04475 0.00377 0.01659 0.02463 0.03788 0.04746 0.06313 0.08169 0.08462 0.09236 0.09883 0.11116 0.11985 0.12482 0.13534 0.13713 0.15203 0.15781 0.16849 0.17866 0.19156 0.19732 0.20542 0.23118 0.24218 0.27260 0.28342 0.29268 0.30763 0.32463 0.33893 0.35634 0.35987 0.37017 0.37400 0.38415 0.40626 0.41638 0.42765 0.43035 0.44724 0.45340 0.45962 0.47654 0.48472 0.48705 0.50874 0.54944 0.56389 0.58091 0.58698 0.60337 0.61261 0.61704 0.63353 0.63592 0.65321 0.67687 0.69886 0.71036 0.71715 0.72941 0.73644 0.75622 0.76736 0.77078 0.78908 0.80330 0.82416 0.83227 0.84724 0.85705 0.87744 0.89691 0.91852 0.92665 0.94271 0.95182 0.95920 0.97770 0.98843 1.02075 1.04588 1.04760 1.07714 1.09488 1.10253 1.11259 1.14762 1.15557 1.18283 1.21462 1.26437 1.31216 1.35989 1.39508 1.42002 1.52784 1.61923 1.65475 1.68582 1.74088 1.78210 5.01462 5.03915 5.06253 7.12548 22.38793 22.46873 22.53760 22.58396 22.59790 22.63593 31.44823 41.34332 41.37292 41.39370 41.45579 41.48464 41.49281 41.49972 41.51782 191.32078 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 S O O O O O O O O N C C C C C C H H H H H H H H H H H H H 1.177037 -0.451437 -0.410663 -0.478801 -0.468376 -0.187563 -0.540308 -0.458850 -0.465897 -0.622663 -0.106050 -0.117103 -0.065683 -0.167390 -0.371065 -0.080845 0.319264 0.261824 0.240132 0.261493 0.206483 0.223529 0.346281 0.331091 0.300527 0.192970 0.386982 0.360570 0.384512 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 S O O O O O O O O N C C C C C C 1.177037 -0.451437 -0.064382 -0.091819 -0.107806 -0.187563 -0.155796 -0.458850 -0.465897 0.008954 0.213214 0.144721 0.174449 0.094103 0.058947 0.112125 0.00000 -7.23382503e-01 1.03783219e+00 7.13693595e-01 2.13891374e+02 -2.81625408e+01 1.44171191e+02 -1.27060672e+01 9.67954230e+00 1.13931623e+02 -8.7900 -1.5710 -0.0023 -0.0019 -0.0007 8.0287 40.5860 48.5377 53.1597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.5119 48.5133 53.0925 61.5702 70.9976 89.4545 102.3931 114.9685 137.4631 148.4392 167.3116 180.3229 203.1195 227.8958 233.7107 244.0329 265.0985 281.2823 289.5100 313.9420 321.6198 326.6383 353.3385 383.1854 399.6209 451.1888 464.7475 488.9514 498.0203 505.4431 529.0805 556.6678 626.8781 669.5719 731.2159 814.1886 835.2951 854.5285 868.8257 902.9245 953.8842 971.1107 977.5212 980.6248 1048.7888 1052.9648 1062.2441 1079.1485 1090.0814 1116.2340 1157.5870 1180.1622 1197.0761 1202.9255 1217.0571 1271.0372 1280.5813 1309.0711 1324.9852 1341.7206 1347.6389 1357.5801 1370.5969 1381.0514 1409.2296 1463.7694 1603.7162 1647.1850 2920.5807 2930.6750 2957.0971 2965.0058 3030.2938 3032.1735 3075.0921 3474.6826 3497.9968 3511.3438 3544.3259 3598.1026 3655.3429 7.2705 6.7835 7.7016 7.2193 7.4336 4.3919 3.2103 3.7792 5.9391 6.1564 3.0131 5.2317 5.6534 2.9713 3.3305 1.2517 4.9399 4.4364 3.3408 3.5878 1.4682 4.3563 7.4193 4.1808 4.4421 1.8095 3.8854 1.4936 1.6283 2.1199 1.9494 7.2887 3.2734 3.5927 4.0193 4.5105 2.7084 8.9108 2.7915 4.8393 1.9355 4.8877 6.1922 5.0801 2.3755 2.4261 1.8094 2.0409 1.3870 1.4083 1.1419 1.1732 1.3414 3.1363 1.1679 1.3489 1.2308 1.2506 1.3503 1.3008 1.4842 1.3242 1.2128 1.4065 1.6590 1.0799 1.5218 2.7599 1.0835 1.0855 1.0757 1.0637 1.0846 1.1066 1.0859 1.0655 1.0477 1.0653 1.0653 1.0670 1.0989 0.0070 0.0094 0.0128 0.0161 0.0221 0.0207 0.0198 0.0294 0.0661 0.0799 0.0497 0.1002 0.1374 0.0909 0.1072 0.0439 0.2045 0.2068 0.1650 0.2083 0.0895 0.2738 0.5458 0.3617 0.4180 0.2170 0.4944 0.2104 0.2379 0.3191 0.3215 1.3307 0.7579 0.9490 1.2662 1.7617 1.1134 3.8337 1.2415 2.3246 1.0376 2.7158 3.4862 2.8783 1.5395 1.5848 1.2029 1.4003 0.9710 1.0338 0.9016 0.9627 1.1325 2.6739 1.0193 1.2839 1.1892 1.2627 1.3966 1.3797 1.5881 1.4380 1.3424 1.5805 1.9411 1.3632 2.3060 4.4118 5.4454 5.4929 5.5423 5.5097 5.8677 5.9944 6.0497 7.5794 7.5532 7.7390 7.8845 8.1386 8.6506 2.1837 4.4478 3.5931 1.3899 3.2042 9.0550 45.8789 1.6455 10.9712 4.4185 39.7301 1.8429 37.9627 17.6548 4.4735 139.9319 28.7992 3.8125 11.3027 19.8345 34.4086 46.4084 3.1351 26.0721 46.4726 41.4425 11.4373 91.5473 169.7183 41.2285 385.6504 59.2537 34.4953 2.2690 18.0179 17.8281 50.6876 88.5397 37.0811 34.1369 9.2382 107.7652 40.4401 56.5075 34.1239 39.9547 13.5164 97.7211 59.8687 10.5527 15.0249 9.2109 28.8818 53.7758 3.8106 46.7927 39.1920 0.3404 7.5578 7.3869 10.6517 4.4959 16.7290 8.3948 3.2732 8.0644 208.8265 114.2241 44.2229 34.6705 13.9975 37.1700 2.3787 39.5717 11.0423 56.1299 89.1490 5.4956 46.6154 7.9697 30.3606 16 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 -0.06 -0.10 0.08 0.14 -0.21 -0.19 -0.05 0.01 0.05 -0.03 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