Gaussian 09 GINC-KIMIK2019 CBGUSER 000225164 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.10719999999992 0 1 AuxInfo=1/0/N:13,14,8,9,11,10,12,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,13.1,14.1/rA:23O1O1NNN2NNC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s3;s4s5s8;s3s5s7;s1s6s8;s2s4s6;s3;s4;s6;s13;s13;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30192.inp" -scrdir="/scratch/" chk=000225164.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 000225164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 13 13 13 14 14 14 11 12 8 10 13 9 12 14 9 10 11 12 15 10 22 23 9 11 16 17 18 19 20 21 1.2146 1.2153 1.4102 1.3934 1.463 1.3939 1.4287 1.4827 1.3865 1.391 1.4385 1.4234 1.0316 1.4128 1.0223 1.0169 1.4247 1.439 1.1149 1.1065 1.1043 1.105 1.1047 1.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 12 9 11 11 12 10 10 22 3 3 9 4 4 5 3 3 5 1 1 6 2 2 4 3 3 3 16 16 17 4 4 4 19 19 20 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 13 13 12 14 14 10 12 15 15 22 23 23 9 11 11 5 8 8 5 7 7 6 8 8 4 6 6 16 17 18 17 18 18 19 20 21 20 21 21 106.4293 125.048 128.5004 119.7106 120.3848 119.9038 104.6692 126.7652 117.4564 115.7775 112.3164 113.9681 110.4147 106.0544 130.1469 123.7946 128.3812 120.7923 110.8229 112.0091 122.9675 124.7447 118.8013 129.4096 111.7891 121.6523 121.1997 117.1479 110.1313 110.5971 111.3779 108.0932 107.4982 109.0336 110.2187 110.226 110.123 108.3308 108.9451 108.9551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 8 8 13 13 8 8 8 10 10 10 12 12 14 14 9 9 14 14 9 9 9 12 12 12 10 10 9 9 12 12 15 15 11 11 15 15 22 22 23 23 3 3 11 11 3 3 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 14 14 9 9 10 10 11 11 11 11 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 9 11 9 11 5 7 5 7 16 17 18 16 17 18 5 8 5 8 2 6 2 6 19 20 21 19 20 21 4 8 3 7 1 8 1 8 2 4 2 4 3 5 3 5 4 5 4 5 1 6 1 6 1.1487 -179.5853 179.5531 -1.1809 -0.6976 -174.8918 -179.0284 6.7774 10.3929 129.8073 -108.7766 -171.5628 -52.1484 69.2676 -179.3611 -0.1169 0.9811 -179.7747 -179.9583 0.1948 -0.2989 179.8542 58.9576 -60.5722 179.1842 -120.6995 119.7707 -0.4729 -179.8703 0.8243 -0.0711 174.0006 -179.7878 0.1601 -0.1535 179.7943 179.922 -0.2303 0.2824 -179.8699 172.2419 -1.2044 -61.2376 125.3162 179.3768 -1.2571 0.052 179.4181 0.7254 -179.2155 179.8765 -0.0644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4897 LenP2D= 17027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.56D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00529 0.00598 0.01163 0.01247 0.01279 0.01316 0.01457 0.01598 0.01624 0.01662 0.01733 0.01772 0.03454 0.04022 0.04717 0.07356 0.07383 0.07629 0.07670 0.15820 0.15904 0.15988 0.16000 0.16009 0.16012 0.16040 0.16104 0.16280 0.23886 0.24739 0.24913 0.24999 0.25000 0.25007 0.25033 0.25532 0.26431 0.27858 0.32356 0.32965 0.32994 0.33146 0.33177 0.33249 0.34530 0.36327 0.36503 0.38026 0.39158 0.40146 0.41256 0.42191 0.42759 0.43464 0.44057 0.45278 0.45750 0.46100 0.46653 0.49011 0.87537 0.97679 RFO step: Lambda=-1.67252979D-06. 1 2 3 0.00167319 0.00000364 0.00000000 0.00001450 0.00001416 0.00001416 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.40650 2.38708 2.67653 2.62197 2.77533 2.62620 2.67803 2.78656 2.61930 2.58630 2.71139 2.67117 1.93580 2.59631 1.91953 1.91785 2.65676 2.70679 2.08171 2.09012 2.09013 2.08408 2.08407 2.07857 1.85023 2.20348 2.22940 2.08810 2.10529 2.08979 1.80903 2.26427 2.02200 1.99691 2.05374 2.13598 2.09342 1.83445 2.29437 2.15435 2.19307 2.13259 1.95752 1.97354 2.15130 2.15834 2.11590 2.24764 1.91965 2.14801 2.12778 2.00740 1.88168 1.93591 1.93652 1.89790 1.89873 1.91212 1.92206 1.92212 1.87615 1.89558 1.92409 1.92402 0.00240 3.13775 3.13068 -0.01715 -0.00476 3.13788 -3.13278 0.00986 0.02288 2.09902 -2.05463 -3.13489 -1.05875 1.07079 3.13754 -0.00050 -0.00312 -3.14116 3.14048 -0.00022 -0.00203 3.14045 1.04507 -1.04504 -3.14156 -2.09559 2.09748 0.00097 3.14155 -0.00330 0.00497 -3.13768 -3.13902 0.00373 0.00053 -3.13990 3.14081 -0.00167 0.00123 -3.14124 3.14053 0.00010 0.00910 -3.13133 3.13904 0.00057 0.00305 -3.13542 0.00427 -3.13860 3.13865 -0.00422 0.00041 0.00043 -0.00025 0.00016 0.00001 0.00000 -0.00011 0.00001 0.00003 0.00003 -0.00022 -0.00008 -0.00002 -0.00003 0.00000 0.00002 0.00004 -0.00004 0.00006 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00005 0.00008 -0.00002 0.00000 0.00001 -0.00010 -0.00016 0.00008 0.00008 0.00002 0.00001 -0.00003 0.00006 0.00000 -0.00006 0.00004 -0.00007 0.00003 0.00004 -0.00001 -0.00003 -0.00004 -0.00012 0.00016 -0.00008 -0.00006 0.00014 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00011 0.00003 0.00005 -0.00004 -0.00007 -0.00007 -0.00003 0.00001 0.00001 0.00005 0.00005 -0.00001 0.00005 -0.00001 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00007 0.00013 -0.00015 -0.00006 0.00001 -0.00004 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00005 -0.00004 0.00003 -0.00006 -0.00001 -0.00006 -0.00001 -0.00006 -0.00003 0.00003 -0.00003 0.00003 0.00035 0.00034 0.00024 0.00010 0.00008 0.00011 -0.00012 0.00006 0.00024 0.00005 -0.00007 -0.00010 -0.00002 -0.00020 -0.00016 -0.00027 -0.00013 -0.00010 -0.00010 0.00001 0.00009 -0.00001 -0.00001 -0.00001 0.00014 0.00005 -0.00027 -0.00008 0.00007 0.00001 0.00041 0.00000 0.00001 -0.00001 -0.00009 -0.00012 -0.00002 0.00011 0.00013 -0.00025 0.00010 0.00019 -0.00029 -0.00037 0.00026 0.00010 0.00005 -0.00021 0.00016 0.00006 -0.00006 -0.00003 -0.00021 -0.00014 0.00021 0.00026 -0.00019 0.00008 0.00000 0.00000 -0.00007 -0.00005 0.00008 0.00004 -0.00012 -0.00082 0.00117 0.00048 0.00142 0.00114 0.00010 -0.00018 0.00054 0.00064 0.00078 0.00211 0.00222 0.00236 0.00075 -0.00009 0.00068 -0.00017 0.00142 -0.00047 0.00149 -0.00040 0.00004 0.00010 0.00009 -0.00003 0.00003 0.00002 0.00120 0.00198 -0.00208 -0.00180 0.00056 -0.00098 0.00071 -0.00083 -0.00076 0.00110 -0.00091 0.00095 0.00153 0.00123 -0.00077 -0.00108 -0.00044 -0.00118 0.00018 -0.00056 -0.00059 0.00109 -0.00139 0.00029 0.00055 0.00062 -0.00087 0.00038 0.00017 -0.00016 -0.00027 0.00000 0.00000 -0.00017 -0.00052 -0.00028 0.00000 0.00009 0.00018 0.00025 0.00014 -0.00006 0.00017 -0.00007 -0.00011 0.00001 0.00000 0.00001 -0.00034 0.00014 0.00022 -0.00018 0.00007 0.00011 -0.00074 -0.00052 0.00016 0.00037 -0.00003 0.00028 -0.00023 0.00010 0.00004 -0.00014 -0.00026 -0.00011 0.00037 0.00061 -0.00034 -0.00027 -0.00018 -0.00022 0.00039 -0.00030 -0.00027 0.00056 0.00019 0.00005 -0.00044 -0.00004 0.00001 0.00023 -0.00011 -0.00015 -0.00014 0.00006 0.00016 0.00018 -0.00114 0.00042 0.00074 0.00230 0.00210 0.00024 0.00019 -0.00168 -0.00654 -0.00644 -0.00642 -0.00426 -0.00416 -0.00413 0.00049 -0.00033 0.00044 -0.00038 -0.00049 0.00066 -0.00044 0.00071 0.00002 0.00011 0.00006 -0.00003 0.00006 0.00001 0.00057 0.00132 -0.00211 -0.00024 -0.00082 -0.00103 0.00001 -0.00020 0.00120 0.00007 0.00038 -0.00075 0.00100 -0.00107 -0.00154 -0.00361 0.00061 -0.00011 -0.00080 -0.00152 -0.00069 -0.00046 0.00112 0.00135 0.00090 0.00096 -0.00063 0.00048 0.00025 -0.00005 -0.00039 0.00006 0.00024 -0.00012 -0.00059 -0.00038 -0.00002 -0.00011 0.00002 -0.00002 0.00001 -0.00016 0.00007 -0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00018 0.00023 -0.00001 -0.00027 0.00015 0.00012 -0.00033 -0.00052 0.00017 0.00036 -0.00004 0.00024 -0.00017 0.00020 0.00018 -0.00038 -0.00017 0.00008 0.00009 0.00023 -0.00007 -0.00016 -0.00013 -0.00043 0.00055 -0.00022 -0.00032 0.00054 -0.00002 -0.00009 -0.00023 0.00022 -0.00018 0.00031 -0.00012 -0.00015 -0.00021 0.00001 0.00024 0.00023 -0.00126 -0.00039 0.00191 0.00278 0.00352 0.00138 0.00029 -0.00186 -0.00600 -0.00580 -0.00563 -0.00214 -0.00195 -0.00178 0.00124 -0.00042 0.00112 -0.00054 0.00093 0.00020 0.00105 0.00032 0.00006 0.00022 0.00015 -0.00006 0.00009 0.00003 0.00178 0.00330 -0.00419 -0.00203 -0.00027 -0.00201 0.00072 -0.00102 0.00044 0.00116 -0.00053 0.00019 0.00253 0.00016 -0.00232 -0.00469 0.00016 -0.00129 -0.00062 -0.00208 -0.00128 0.00063 -0.00028 0.00164 2.40741 2.38805 2.67590 2.62246 2.77558 2.62616 2.67764 2.78662 2.61954 2.58619 2.71080 2.67079 1.93579 2.59620 1.91955 1.91784 2.65677 2.70663 2.08178 2.09007 2.09011 2.08407 2.08406 2.07857 1.85005 2.20371 2.22938 2.08783 2.10544 2.08991 1.80870 2.26375 2.02217 1.99727 2.05370 2.13622 2.09325 1.83465 2.29455 2.15397 2.19290 2.13267 1.95761 1.97377 2.15123 2.15818 2.11577 2.24721 1.92020 2.14778 2.12746 2.00794 1.88166 1.93582 1.93629 1.89812 1.89855 1.91243 1.92195 1.92197 1.87595 1.89558 1.92432 1.92425 0.00113 3.13736 3.13259 -0.01437 -0.00124 3.13926 -3.13250 0.00800 0.01687 2.09322 -2.06026 -3.13704 -1.06069 1.06901 3.13878 -0.00092 -0.00200 3.14148 3.14141 -0.00002 -0.00098 3.14077 1.04512 -1.04483 -3.14140 -2.09566 2.09758 0.00100 -3.13986 0.00000 0.00078 -3.13972 -3.13929 0.00173 0.00125 -3.14092 3.14125 -0.00050 0.00070 -3.14105 -3.14012 0.00026 0.00678 -3.13602 3.13921 -0.00072 0.00243 -3.13750 0.00299 -3.13797 3.13837 -0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000428 0.000082 0.007683 0.001673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.899660e-06 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 13 13 13 14 14 14 11 12 8 10 13 9 12 14 9 10 11 12 15 10 22 23 9 11 16 17 18 19 20 21 1.2735 1.2632 1.4164 1.3875 1.4686 1.3897 1.4172 1.4746 1.3861 1.3686 1.4348 1.4135 1.0244 1.3739 1.0158 1.0149 1.4059 1.4324 1.1016 1.106 1.1061 1.1028 1.1028 1.0999 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0002|-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 = 0.0001|-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 8 8 10 9 9 12 9 11 11 12 10 10 22 3 3 9 4 4 5 3 3 5 1 1 6 2 2 4 3 3 3 16 16 17 4 4 4 19 19 20 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 13 13 12 14 14 10 12 15 15 22 23 23 9 11 11 5 8 8 5 7 7 6 8 8 4 6 6 16 17 18 17 18 18 19 20 21 20 21 21 106.0102 126.2499 127.7349 119.6394 120.6245 119.7361 103.6498 129.7333 115.8522 114.4144 117.6704 122.3827 119.9443 105.1062 131.4576 123.4353 125.6535 122.1886 112.1576 113.0755 123.2605 123.664 121.2323 128.7801 109.9876 123.0719 121.9128 115.0154 107.8124 110.9195 110.9543 108.7417 108.7891 109.5562 110.1261 110.1295 107.4957 108.6085 110.2421 110.2382 -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 = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 10 10 13 13 8 8 13 13 8 8 8 10 10 10 12 12 14 14 9 9 14 14 9 9 9 12 12 12 10 10 9 9 12 12 15 15 11 11 15 15 22 22 23 23 3 3 11 11 3 3 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 14 14 9 9 10 10 11 11 11 11 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 9 11 9 11 5 7 5 7 16 17 18 16 17 18 5 8 5 8 2 6 2 6 19 20 21 19 20 21 4 8 3 7 1 8 1 8 2 4 2 4 3 5 3 5 4 5 4 5 1 6 1 0.1373 179.78 179.3747 -0.9826 -0.2728 179.7875 -179.4952 0.5651 1.3107 120.2652 -117.7216 -179.6162 -60.6616 61.3516 179.7676 -0.0287 -0.179 180.0248 179.9364 -0.0124 -0.1165 179.9346 59.8779 -59.8765 -179.9979 -120.0686 120.177 0.0556 -180.0027 -0.1889 0.2845 -179.7761 -179.8527 0.214 0.0303 -179.903 179.955 -0.0955 0.0706 -179.9799 -180.0607 0.0059 0.5214 -179.4119 179.8539 0.0327 0.1748 -179.6465 0.2447 -179.8285 179.8314 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 186.10719999999992 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13240 0.85928 0.96617 0.84393 1.29267 1.07740 1.05260 0.43076 0.21217 0.37889 1.13242 0.85928 0.96921 0.83122 1.05924 1.29419 1.06783 0.20527 0.42584 0.38426 1.15917 0.83105 0.82641 0.70807 0.97458 0.97305 1.14275 0.09573 0.06444 0.40457 1.15915 0.83110 0.82049 0.71254 0.95610 0.96190 1.17705 0.04179 0.09560 0.42362 1.15978 0.83032 0.88185 0.76726 0.86897 1.11115 0.93276 -0.07718 0.30636 0.33034 1.15923 0.83106 0.83013 0.74164 0.97690 0.96301 1.16218 0.13126 0.14482 0.48316 1.15924 0.83113 0.83632 0.76933 0.95826 1.01717 1.12906 0.19874 0.23985 0.43887 1.17412 0.81415 0.74304 0.34127 0.79586 0.92038 0.93826 -0.08044 -0.03608 0.26101 1.17428 0.81412 0.76426 0.31374 0.84797 0.90225 0.83821 -0.08593 0.08543 0.20882 1.17438 0.81434 0.77530 0.24161 0.86565 0.81248 0.84841 -0.01222 0.17295 0.20059 1.17442 0.81401 0.78994 0.15445 0.85340 0.90586 0.77954 0.12648 0.09187 0.15836 1.17440 0.81439 0.78865 0.13729 0.87503 0.84751 0.80027 0.07475 0.16910 0.15385 1.17420 0.81441 0.73115 0.73033 0.89131 0.85203 0.95957 0.16484 0.14537 0.19949 1.17424 0.81439 0.73414 0.70959 0.96338 0.76171 0.96348 0.19883 0.08139 0.21427 0.47920 0.16397 0.49536 0.20408 0.50679 0.24216 0.51076 0.25665 0.50874 0.24530 0.50901 0.24615 0.50079 0.22980 0.49171 0.18116 0.50045 0.19085 5.4035 -2.1641 -0.9035 5.8905 -73.6805 -83.2091 -81.6970 -1.5322 -4.9308 0.9078 5.8483 -3.6802 -2.1681 -1.5322 -4.9308 0.9078 109.9241 -40.9359 -2.7432 -7.8372 -4.4088 -19.1120 -6.5423 2.2468 1.3750 4.4284 -2175.0430 -1284.3532 -95.7933 -116.5767 -121.8611 -46.3931 9.9633 -35.1892 12.1199 -407.9152 -379.9459 -214.9671 19.1043 -5.4516 -0.9978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10719999999992 AuxInfo=1/0/N:13,14,8,9,11,10,12,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,13.1,14.1/rA:23O1O1NNN2NNC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s3;s4s5s8;s3s5s7;s1s6s8;s2s4s6;s3;s4;s6;s13;s13;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.698892 0.000000 3.168455 5.480328 0.000000 4.205634 2.357476 3.577213 0.000000 4.757572 4.819043 2.299299 2.469437 0.000000 2.361186 2.341257 3.740332 2.387574 4.081231 0.000000 5.597726 7.094940 2.429758 4.806013 2.417716 5.860400 0.000000 2.440977 4.102105 1.416357 2.447346 2.316819 2.348477 3.565195 0.000000 3.703943 3.597452 2.240643 1.389727 1.386075 2.703139 3.498646 1.405895 0.000000 4.451935 5.758160 1.387488 3.520435 1.368613 4.495500 1.373906 2.239467 2.165557 0.000000 1.273467 3.704609 2.596937 2.935507 3.678656 1.434805 4.939750 1.432372 2.499475 3.652722 0.000000 3.704952 1.263191 4.218298 1.417153 3.736483 1.413525 5.914009 2.839805 2.426440 4.557639 2.578671 0.000000 3.226923 6.641196 1.468643 4.953678 3.718458 4.612446 3.039873 2.573512 3.672696 2.564419 3.235060 5.387709 0.000000 5.680198 2.846527 4.709719 1.474583 2.952263 3.755329 5.353610 3.794259 2.488688 4.268357 4.409878 2.501147 6.157862 0.000000 2.547274 2.508575 4.623182 3.293954 5.105592 1.024383 6.833650 3.281119 3.727000 5.479220 2.095192 2.060199 5.321817 4.552252 0.000000 2.384262 6.427670 2.088114 5.086274 4.366943 4.209163 4.091579 2.644894 3.976044 3.413715 2.774371 5.224158 1.101592 6.431298 4.748876 0.000000 3.935930 7.316865 2.130784 5.572663 4.145651 5.334580 3.081411 3.295041 4.272823 2.918795 3.985438 6.070019 1.106045 6.704001 6.037823 1.794379 0.000000 3.920644 7.296206 2.131220 5.557328 4.143360 5.314532 3.096950 3.281512 4.261099 2.923426 3.968412 6.050879 1.106051 6.690705 6.016503 1.794915 1.807115 0.000000 6.148217 3.602794 4.863300 2.123629 2.932110 4.381105 5.197975 4.129404 2.797024 4.250335 4.892653 3.225134 6.312563 1.102847 5.207782 6.684442 6.689523 6.916329 0.000000 6.150748 3.602848 4.864750 2.123670 2.934283 4.382179 5.197921 4.129676 2.797066 4.251147 4.894436 3.225816 6.310515 1.102844 5.209089 6.685872 6.922828 6.673683 1.791301 0.000000 6.097767 2.330605 5.609112 2.087932 4.021424 3.917447 6.434064 4.535275 3.369857 5.304444 4.868359 2.514734 7.020364 1.099931 4.518786 7.172492 7.598851 7.583126 1.807076 1.807030 0.000000 6.473776 7.433887 3.322200 5.083955 2.615254 6.475539 1.015770 4.285362 3.913681 2.053186 5.705096 6.328077 4.052318 5.354670 7.480056 5.093245 4.059306 4.073207 5.088984 5.088780 6.454472 0.000000 5.740969 7.838454 2.695529 5.620701 3.338573 6.380252 1.014885 4.032766 4.259579 2.100278 5.292363 6.617285 2.775472 6.290802 7.301638 3.876890 2.628616 2.659077 6.157877 6.160045 7.355741 1.758106 0.000000 1.1085124 0.5980587 0.3904319 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4899 LenP2D= 17038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.41D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -695.217815393474 -694.904107349661 0.313708043813 -695.444049746286 -0.539942396625 -695.515888198106 -0.071838451820 -695.529710897932 -0.013822699825 -695.534615209179 -0.004904311248 -695.535335471487 -0.000720262308 -695.535369633645 -0.000034162158 -695.535380224295 -0.000010590650 -695.535341185661 0.000039038634 -695.535340147037 0.000001038624 -695.535341561018 -0.000001413981 -695.535341533956 0.000000027062 -695.535341576630 -0.000000042674 -695.535341579258 -0.000000002628 -695.535341579320 -0.000000000062 -695.535341579320 0.000000000000 -695.535341579 17 6.926515481332e+02 -3.437187843794e+03 1.142853288529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.12591080e+00 -8.51436394e-01 -3.55457458e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.028039110 0.079484829 -0.000406899 -0.068147747 -0.009902275 -0.001435853 -0.004653604 -0.006264416 -0.001421556 0.004573842 -0.001750547 0.000453046 0.010940508 0.003552189 0.002124551 0.007564877 -0.019633971 0.000802486 -0.016795506 0.000481292 -0.009561300 -0.007426358 -0.012913984 -0.000422288 0.009722183 0.019656811 0.000064880 -0.010440877 -0.005601749 0.005715516 -0.027280035 -0.060463378 -0.000449700 0.051974371 0.009611215 0.000817859 0.005318541 0.010601741 0.004486715 -0.001883527 -0.001160771 0.000085889 0.004813859 -0.005317991 0.000248764 0.000680736 -0.009721441 -0.001725134 -0.000594654 -0.002413479 -0.001418754 0.000640141 -0.000614224 -0.000816030 0.000749646 0.001332463 -0.000659408 0.000702721 0.001125375 0.000448905 0.004936546 0.004992432 -0.000096496 -0.002947266 -0.002001417 0.004752562 0.009512493 0.006921298 -0.001587757 0.079484829 0.017658268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -695.550953672915 -695.550999648408 -0.000045975493 -695.550991412728 0.000008235680 -695.551000484644 -0.000009071916 -695.550954636923 0.000045847722 -695.550954612314 0.000000024608 -695.550954840076 -0.000000227761 -695.550954872791 -0.000000032716 -695.550954896995 -0.000000024203 -695.550954897568 -0.000000000574 -695.550954897695 -0.000000000126 -695.550954897726 -0.000000000031 -695.550954897718 0.000000000008 -695.550954898 13 6.925245423350e+02 -3.437907516136e+03 1.143296508175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 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 -18.739966 -18.739101 -14.076866 -14.063471 -14.046191 -14.044286 -14.004845 -10.039473 -10.024435 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13252 0.85919 0.97030 0.86846 1.27764 1.03795 1.06025 0.44525 0.23804 0.39999 1.13251 0.85920 0.97243 0.85491 1.01914 1.28864 1.07481 0.22360 0.44068 0.40214 1.15913 0.83109 0.82254 0.70420 0.96791 0.96407 1.16734 0.10660 0.07015 0.41861 1.15913 0.83109 0.82226 0.70296 0.96198 0.97229 1.16825 0.03691 0.08808 0.41790 1.15973 0.83036 0.87920 0.75919 0.87228 1.10657 0.95455 -0.07534 0.29495 0.33126 1.15920 0.83109 0.82994 0.73415 0.98116 0.97288 1.15715 0.12730 0.13482 0.47605 1.15899 0.83146 0.81411 0.72680 0.95386 0.99243 1.22547 0.16398 0.20477 0.54725 1.17411 0.81414 0.74424 0.32390 0.79539 0.92490 0.94117 -0.10439 -0.05123 0.25651 1.17426 0.81410 0.76584 0.30777 0.84874 0.90862 0.84167 -0.08519 0.08063 0.20745 1.17435 0.81432 0.77945 0.17887 0.87806 0.82968 0.84142 -0.01986 0.19860 0.17583 1.17448 0.81406 0.78615 0.19225 0.84142 0.89229 0.77460 0.14438 0.07996 0.17103 1.17444 0.81441 0.78800 0.14509 0.86755 0.83817 0.79719 0.06393 0.18118 0.16219 1.17421 0.81439 0.73180 0.73442 0.88254 0.86537 0.95471 0.16733 0.15751 0.18693 1.17423 0.81437 0.73582 0.70778 0.96877 0.76220 0.96491 0.19468 0.07754 0.21462 0.48348 0.15783 0.49937 0.18886 0.50962 0.25656 0.50948 0.25488 0.50938 0.24526 0.50939 0.24531 0.50335 0.22643 0.48543 0.16758 0.49083 0.17096 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 O O N N N N N C C C C C C C H H H H H H H H H -0.289586 -0.268070 -0.211656 -0.160863 -0.112735 -0.403732 -0.619116 0.181264 0.136116 0.149267 0.129376 0.167876 -0.669214 -0.614922 0.358682 0.311772 0.233824 0.235637 0.245365 0.245299 0.270216 0.346990 0.338209 0.00000 2.75592769e+00 -9.99131810e-01 4.23426574e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0049 -2.5395 0.1076 7.4518 -69.1938 -85.8329 -82.3822 -1.6914 0.1525 -0.0132 9.9425 -6.6966 -3.2459 -1.6914 0.1525 -0.0132 156.6721 -48.3299 0.9303 -6.3207 -3.9847 2.6963 -6.4069 2.6906 0.9157 -0.1807 -2045.7446 -1306.0766 -92.4767 -127.9755 -8.1979 -52.7489 7.6013 -12.3171 7.0179 -420.8607 -385.5254 -218.1160 -1.4447 -1.5626 1.4569 0 -695.5509549 4.568E-9 1.95E-4 7.392007,-4.9787807,-2.4132263,-1.2574981,0.1133731,-0.0098171 C01[X(C7H9N5O2)] 2.7559277 -0.9991318 0.0423427 @ 0.000132258 0.000384587 0.000045434 -0.000423814 -0.000070010 0.000051771 -0.000197688 0.000171830 -0.000420026 -0.000143586 0.000059732 0.000058943 0.000014226 -0.000129465 -0.000419674 -0.000026971 0.000222963 0.000086939 -0.000093999 0.000009607 0.000005321 0.000343231 0.000101709 0.000159966 -0.000017746 -0.000018004 0.000255268 -0.000005209 -0.000082701 0.000442235 -0.000380297 -0.000707448 -0.000188041 0.000752357 0.000048943 -0.000141259 0.000078972 -0.000056554 0.000138001 -0.000022909 -0.000048516 0.000005254 0.000007640 -0.000017000 0.000003079 -0.000030397 0.000057277 -0.000054285 -0.000045366 0.000010677 0.000007171 -0.000033495 0.000030539 -0.000005294 0.000015719 0.000008478 0.000008548 0.000015369 0.000015169 -0.000009488 -0.000003384 0.000009660 -0.000005927 0.000033169 0.000001142 -0.000005102 0.000031921 -0.000002615 -0.000018834 186.10719999999992 AuxInfo=1/0/N:13,14,8,9,11,10,12,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,13.1,14.1/rA:23O1O1NNN2NNC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s3;s4s5s8;s3s5s7;s1s6s8;s2s4s6;s3;s4;s6;s13;s13;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000225164 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H9N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10719999999992 0 1 AuxInfo=1/0/N:13,14,8,9,11,10,12,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,13.1,14.1/rA:23O1O1NNN2NNC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s3;s4s5s8;s3s5s7;s1s6s8;s2s4s6;s3;s4;s6;s13;s13;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7692.inp" -scrdir="/scratch/" chk=000225164-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 000225164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000756 0.000195 0.027213 0.007700 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.362864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.5355032064 158 372 158 51 51 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 23 23 23 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 0 186.10719999999992 AuxInfo=1/0/N:13,14,8,9,11,10,12,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,13.1,14.1/rA:23O1O1NNN2NNC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s3;s4s5s8;s3s5s7;s1s6s8;s2s4s6;s3;s4;s6;s13;s13;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.698892 0.000000 3.168455 5.480329 0.000000 4.205634 2.357476 3.577213 0.000000 4.757572 4.819043 2.299299 2.469437 0.000000 2.361185 2.341258 3.740332 2.387574 4.081231 0.000000 5.597726 7.094941 2.429759 4.806013 2.417716 5.860400 0.000000 2.440977 4.102105 1.416356 2.447346 2.316819 2.348477 3.565195 0.000000 3.703943 3.597452 2.240642 1.389727 1.386075 2.703139 3.498646 1.405895 0.000000 4.451935 5.758161 1.387488 3.520436 1.368613 4.495500 1.373907 2.239467 2.165557 0.000000 1.273468 3.704609 2.596937 2.935507 3.678655 1.434804 4.939751 1.432372 2.499475 3.652721 0.000000 3.704953 1.263191 4.218299 1.417153 3.736483 1.413526 5.914009 2.839806 2.426440 4.557640 2.578671 0.000000 3.226922 6.641197 1.468643 4.953678 3.718458 4.612445 3.039873 2.573512 3.672696 2.564419 3.235060 5.387710 0.000000 5.680198 2.846527 4.709718 1.474583 2.952263 3.755329 5.353609 3.794259 2.488688 4.268357 4.409877 2.501146 6.157862 0.000000 2.547275 2.508576 4.623182 3.293954 5.105592 1.024383 6.833650 3.281119 3.727000 5.479220 2.095192 2.060199 5.321816 4.552251 0.000000 2.384261 6.427670 2.088114 5.086274 4.366943 4.209163 4.091580 2.644894 3.976044 3.413715 2.774371 5.224159 1.101592 6.431297 4.748876 0.000000 3.935929 7.316866 2.130784 5.572663 4.145651 5.334579 3.081412 3.295041 4.272823 2.918795 3.985438 6.070019 1.106045 6.704000 6.037823 1.794379 0.000000 3.920643 7.296207 2.131220 5.557328 4.143360 5.314531 3.096950 3.281512 4.261099 2.923426 3.968412 6.050879 1.106050 6.690704 6.016503 1.794915 1.807115 0.000000 6.148217 3.602793 4.863300 2.123629 2.932110 4.381105 5.197975 4.129404 2.797024 4.250335 4.892652 3.225134 6.312563 1.102847 5.207782 6.684441 6.689523 6.916329 0.000000 6.150749 3.602848 4.864750 2.123670 2.934284 4.382179 5.197922 4.129676 2.797067 4.251148 4.894436 3.225816 6.310515 1.102844 5.209089 6.685872 6.922828 6.673683 1.791302 0.000000 6.097767 2.330606 5.609112 2.087932 4.021424 3.917448 6.434064 4.535276 3.369857 5.304445 4.868359 2.514733 7.020364 1.099931 4.518786 7.172492 7.598851 7.583127 1.807075 1.807030 0.000000 6.473776 7.433887 3.322200 5.083955 2.615254 6.475539 1.015770 4.285362 3.913681 2.053186 5.705097 6.328078 4.052319 5.354670 7.480056 5.093246 4.059307 4.073208 5.088984 5.088780 6.454472 0.000000 5.740969 7.838455 2.695529 5.620701 3.338573 6.380251 1.014885 4.032766 4.259579 2.100278 5.292363 6.617285 2.775472 6.290801 7.301638 3.876890 2.628617 2.659078 6.157877 6.160045 7.355740 1.758106 0.000000 C7H9N5O2 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 0 186.10719999999992 AuxInfo=1/0/N:13,14,8,9,11,10,12,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,13.1,14.1/rA:23O1O1NNN2NNC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s3;s4s5s8;s3s5s7;s1s6s8;s2s4s6;s3;s4;s6;s13;s13;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1085125 0.5980586 0.3904318 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= 5253 NPrTT= 27349 LenC2= 4899 LenP2D= 17038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.41D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -695.227436670362 -694.811400306383 0.416036363980 -695.297583552592 -0.486183246209 -695.540538544810 -0.242954992219 -695.543900474878 -0.003361930068 -695.550143467851 -0.006242992973 -695.550792985669 -0.000649517818 -695.550905734106 -0.000112748437 -695.550946039810 -0.000040305703 -695.550947783406 -0.000001743596 -695.550944723209 0.000003060196 -695.550944519607 0.000000203602 -695.550944978348 -0.000000458741 -695.550945016421 -0.000000038073 -695.550945056842 -0.000000040421 -695.550945060176 -0.000000003333 -695.550945060275 -0.000000000100 -695.550945060292 -0.000000000017 -695.550945060298 -0.000000000006 -695.550945060 19 6.925245955702e+02 -3.437907685837e+03 1.143296642000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912363. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 3.95D+02 1.60D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 1.86D+02 2.26D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 7.51D-01 1.17D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 4.47D-04 2.30D-03. 54 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.23D-07 8.07D-05. 15 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.31D-11 4.08D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.61D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.775 5.125 137.769 0.008 -0.008 56.498 296.911 11.487 315.301 0.084 -0.169 86.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1002.300S 2017-12-10T10:58:36.000+01:00 -18.73996 -18.73910 -14.07686 -14.06347 -14.04619 -14.04428 -14.00485 -10.03947 -10.02444 -10.01593 -9.98431 -9.95357 -9.94752 -9.92943 -0.98269 -0.96756 -0.94446 -0.89481 -0.86150 -0.84699 -0.83016 -0.71651 -0.67654 -0.66031 -0.61926 -0.60158 -0.55003 -0.54443 -0.51995 -0.49275 -0.46835 -0.45386 -0.44472 -0.43719 -0.42735 -0.40672 -0.38356 -0.38212 -0.37998 -0.37203 -0.35849 -0.34762 -0.34097 -0.31100 -0.27098 -0.24912 -0.23610 -0.23419 -0.22794 -0.20951 -0.18136 -0.05862 -0.02207 0.00498 0.02341 0.05659 0.07137 0.07976 0.08425 0.09055 0.09824 0.10455 0.11111 0.13697 0.14432 0.15554 0.17169 0.17418 0.18120 0.18740 0.19461 0.19754 0.20523 0.21842 0.22398 0.23683 0.25302 0.26412 0.27198 0.28637 0.29064 0.29529 0.30712 0.31902 0.32606 0.33590 0.36263 0.37083 0.37168 0.38110 0.38400 0.38775 0.39795 0.41492 0.44875 0.46456 0.47460 0.48324 0.49737 0.50421 0.52686 0.53760 0.57739 0.58225 0.59726 0.61280 0.65048 0.65481 0.68808 0.71965 0.73719 0.76055 0.77140 0.79211 0.79653 0.80367 0.82315 0.84318 0.86224 0.88090 0.90051 0.90906 0.92264 0.93137 0.95459 0.98241 1.02299 1.04586 1.04822 1.06178 1.07078 1.09644 1.13087 1.15525 1.20189 1.22613 1.24134 1.33877 1.37650 1.43659 1.45702 1.51685 1.66079 1.72139 22.29905 22.39432 22.45521 22.52427 22.55546 22.57642 22.69847 31.43581 31.45242 31.48470 31.49984 31.56165 41.54553 41.56929 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 O O N N N N N C C C C C C C H H H H H H H H H -0.289579 -0.268079 -0.211553 -0.160945 -0.112704 -0.403809 -0.619136 0.181198 0.136185 0.149199 0.129436 0.167965 -0.669277 -0.614943 0.358678 0.311788 0.233828 0.235639 0.245369 0.245301 0.270220 0.347000 0.338219 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 O O N N N N N C C C C C C C -0.289579 -0.268079 -0.211553 -0.160945 -0.112704 -0.045131 0.066082 0.181198 0.136185 0.149199 0.129436 0.167965 0.111979 0.145947 0.00000 -2.71075508e+00 -1.11666790e+00 1.82686335e-03 1.62775300e+02 5.12457772e+00 1.37769134e+02 8.06476257e-03 -7.95165927e-03 5.64979159e+01 -9.0963 -5.5029 0.0008 0.0009 0.0012 4.7373 84.7962 97.3800 107.7738 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 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