Gaussian 09 GINC-KIMIK2024 CBGUSER 000276201 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.12249999999995 0 1 AuxInfo=1/0/N:13,12,10,9,11,7,6,8,14,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:22O1N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s2;s3s6;s2;s6;s7;s3s8;s9;s10s12;s1s4s8;s9;s10;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30828.inp" -scrdir="/scratch/" chk=000276201.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 000276201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 6 8 7 11 5 14 20 21 22 7 9 10 11 14 12 15 13 16 17 13 18 19 1.2119 1.3897 1.328 1.3925 1.3247 1.4176 1.3965 1.026 1.025 1.025 1.4305 1.432 1.431 1.4515 1.5238 1.3715 1.0908 1.3717 1.0923 1.1032 1.429 1.0908 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 14 4 4 21 2 2 7 3 3 6 2 2 11 6 6 12 7 7 13 3 3 8 9 9 13 10 10 12 1 1 4 2 3 4 4 4 5 5 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 14 14 14 8 11 14 20 20 21 22 22 7 9 9 6 10 10 11 14 14 12 15 15 13 16 16 8 17 17 13 18 18 12 19 19 4 8 8 117.4645 117.6682 117.9452 120.2859 121.7679 109.7863 109.7496 108.1951 120.5777 119.7942 119.628 120.7187 119.7685 119.5128 122.041 121.1682 116.7907 119.3608 118.5015 122.1377 119.4245 118.3022 122.2733 121.5298 119.1217 119.3485 121.0167 120.6233 118.36 121.0572 120.5742 118.3686 125.7522 120.1807 114.0671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 11 11 7 7 14 14 20 20 5 5 20 20 2 2 9 9 2 2 7 7 3 3 6 6 2 2 14 14 2 2 11 11 6 6 15 15 7 7 16 16 9 9 18 18 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 8 8 7 7 11 11 5 5 5 5 14 14 14 14 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 7 9 11 14 6 10 8 17 21 22 21 22 1 8 1 8 3 10 3 10 12 15 12 15 13 16 13 16 3 17 3 17 1 4 1 4 13 18 13 18 12 19 12 19 10 19 10 19 0.0021 -179.9973 0.0105 179.9767 0.0009 179.9954 0.0117 -179.9895 120.5449 -120.6556 -59.108 59.6915 0.1538 -179.9091 179.8012 -0.2617 -0.0082 179.9973 179.9912 -0.0033 -179.9972 0.0038 0.0034 -179.9956 -179.9934 0.0055 0.0012 -180.0 -0.0183 179.9828 -179.9859 0.0152 -179.5738 0.4853 0.3941 -179.5468 -0.0014 179.9997 179.9976 -0.0014 0.0009 179.9999 -179.9979 0.0011 -0.0008 -179.9998 179.9982 -0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4612 LenP2D= 16063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.41D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00513 0.00972 0.01388 0.01434 0.01640 0.01696 0.01709 0.01788 0.01899 0.01928 0.01941 0.02020 0.02083 0.02087 0.02165 0.02233 0.02278 0.03316 0.04940 0.14254 0.15647 0.15976 0.16000 0.16000 0.16006 0.16089 0.16312 0.21001 0.22000 0.22459 0.23421 0.24061 0.24495 0.24663 0.24979 0.25401 0.25668 0.29876 0.33344 0.34060 0.34554 0.34681 0.34716 0.34722 0.37537 0.38219 0.38827 0.40444 0.41141 0.43124 0.43561 0.45105 0.45530 0.45883 0.46070 0.48703 0.50403 0.55871 0.58687 0.88244 RFO step: Lambda=-1.61990609D-07. 1 2 0.00063029 0.00000042 0.00000062 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.40246 2.61961 2.55386 2.63275 2.54355 2.68147 2.60865 1.93485 1.94703 1.94712 2.74492 2.70063 2.69836 2.71893 2.85386 2.64012 2.06811 2.64134 2.06778 2.06654 2.70934 2.06961 2.06961 2.04113 2.03462 2.14825 2.05544 2.07933 1.92527 1.92730 1.92449 2.10480 2.09062 2.08776 2.11618 2.08247 2.08453 2.13499 2.06489 2.08330 2.08934 2.06499 2.12886 2.09151 2.05862 2.13305 2.13466 2.06739 2.08114 2.10679 2.09326 2.08313 2.10644 2.09378 2.08297 2.16190 2.13466 1.98662 0.00000 -3.14138 -0.00010 -3.14118 -0.00019 3.14137 0.00009 -3.14137 1.01879 -1.11291 -2.10323 2.04826 0.00878 -3.13146 3.13053 -0.00971 0.00015 -3.14141 3.14153 -0.00003 3.14145 -0.00011 0.00007 -3.14150 -3.14157 0.00001 -0.00001 3.14157 0.00006 3.14152 3.14114 -0.00059 -3.13408 0.00618 0.00800 -3.13492 -0.00006 3.14157 3.14150 -0.00005 0.00002 3.14159 -3.14156 0.00001 0.00002 -3.14155 3.14157 0.00000 -0.00013 0.00009 -0.00011 0.00007 -0.00008 0.00000 0.00007 -0.00001 0.00005 0.00004 -0.00006 0.00000 0.00000 0.00008 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00005 -0.00011 0.00003 -0.00007 -0.00010 0.00017 -0.00001 0.00006 0.00005 -0.00007 0.00002 0.00003 0.00011 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 0.00002 0.00004 -0.00005 -0.00007 0.00012 0.00020 0.00021 -0.00007 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00005 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00005 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00004 -0.00005 -0.00007 0.00011 -0.00004 -0.00002 -0.00003 0.00010 0.00001 0.00001 -0.00003 0.00007 -0.00014 0.00034 0.00016 0.00026 0.00009 -0.00016 0.00042 -0.00008 0.00050 -0.00004 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00014 0.00007 -0.00004 0.00017 0.00061 0.00003 0.00052 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00021 -0.00021 0.00018 -0.00015 0.00001 0.00003 -0.00006 0.00012 0.00011 -0.00016 -0.00005 -0.00003 0.00019 -0.00002 0.00006 0.00000 0.00006 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00011 -0.00007 -0.00003 -0.00060 -0.00068 -0.00106 -0.00002 -0.00004 0.00006 0.00002 -0.00005 0.00003 0.00002 0.00013 -0.00016 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00001 0.00010 -0.00010 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 -0.00019 0.00022 -0.00003 0.00001 -0.00003 0.00001 -0.00014 -0.00010 -0.00007 0.00011 0.00012 0.00073 0.00292 0.00031 0.00250 -0.00042 -0.00044 0.00001 -0.00002 0.00004 0.00002 0.00008 0.00005 -0.00001 0.00002 -0.00005 -0.00001 -0.00006 -0.00004 -0.00003 -0.00002 -0.00007 -0.00008 0.00008 0.00007 -0.00113 -0.00110 -0.00127 -0.00125 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00022 0.00026 -0.00033 0.00021 -0.00022 -0.00009 0.00021 -0.00007 0.00019 0.00016 -0.00022 -0.00002 -0.00001 0.00031 0.00000 0.00004 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00003 0.00006 -0.00014 0.00009 -0.00040 -0.00047 -0.00113 -0.00002 -0.00005 0.00008 0.00000 -0.00004 0.00004 0.00003 0.00018 -0.00021 -0.00006 -0.00002 0.00008 -0.00005 -0.00001 0.00006 -0.00005 0.00015 -0.00010 -0.00001 0.00008 -0.00007 0.00000 0.00007 -0.00008 -0.00026 0.00033 -0.00007 -0.00001 -0.00006 0.00011 -0.00013 -0.00009 -0.00010 0.00018 -0.00002 0.00107 0.00309 0.00057 0.00259 -0.00057 -0.00002 -0.00007 0.00048 0.00000 0.00002 0.00005 0.00007 -0.00001 0.00003 -0.00005 -0.00002 -0.00003 -0.00001 -0.00005 -0.00003 -0.00021 0.00000 0.00003 0.00024 -0.00052 -0.00107 -0.00075 -0.00130 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 2.40225 2.61987 2.55354 2.63296 2.54334 2.68138 2.60886 1.93478 1.94722 1.94728 2.74470 2.70061 2.69835 2.71924 2.85386 2.64016 2.06810 2.64138 2.06777 2.06654 2.70935 2.06962 2.06962 2.04115 2.03464 2.14831 2.05531 2.07942 1.92487 1.92683 1.92336 2.10477 2.09057 2.08784 2.11618 2.08243 2.08457 2.13502 2.06507 2.08309 2.08928 2.06497 2.12893 2.09145 2.05862 2.13311 2.13461 2.06754 2.08104 2.10678 2.09335 2.08305 2.10644 2.09385 2.08289 2.16164 2.13499 1.98655 -0.00001 -3.14144 0.00001 -3.14131 -0.00027 3.14127 0.00027 -3.14139 1.01986 -1.10982 -2.10265 2.05085 0.00820 -3.13148 3.13046 -0.00922 0.00015 -3.14139 3.14158 0.00004 3.14145 -0.00009 0.00001 -3.14152 3.14158 0.00000 -0.00006 3.14154 -0.00015 3.14152 3.14117 -0.00035 -3.13460 0.00511 0.00725 -3.13622 -0.00004 -3.14158 3.14149 -0.00005 0.00003 -3.14158 -3.14157 0.00000 0.00002 -3.14155 3.14156 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000028 0.003280 0.000630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.466939e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 14 6 8 7 11 5 14 20 21 22 7 9 10 11 14 12 15 13 16 17 13 18 19 1.2713 1.3862 1.3514 1.3932 1.346 1.419 1.3804 1.0239 1.0303 1.0304 1.4525 1.4291 1.4279 1.4388 1.5102 1.3971 1.0944 1.3977 1.0942 1.0936 1.4337 1.0952 1.0952 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 5 5 14 4 4 21 2 2 7 3 3 6 2 2 11 6 6 12 7 7 13 3 3 8 9 9 13 10 10 12 1 1 4 2 3 4 4 4 5 5 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 14 14 14 8 11 14 20 20 21 22 22 7 9 9 6 10 10 11 14 14 12 15 15 13 16 16 8 17 17 13 18 18 12 19 19 4 8 8 116.9481 116.5749 123.0854 117.7683 119.137 110.31 110.4264 110.2654 120.5959 119.784 119.6201 121.2483 119.3169 119.4348 122.3261 118.3094 119.3645 119.7104 118.3151 121.9745 119.8345 117.9505 122.215 122.3068 118.4527 119.2406 120.7104 119.9352 119.3544 120.6898 119.9648 119.3453 123.868 122.3069 113.825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 6 6 11 11 7 7 14 14 20 20 5 5 20 20 2 2 9 9 2 2 7 7 3 3 6 6 2 2 14 14 2 2 11 11 6 6 15 15 7 7 16 16 9 9 18 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 8 8 7 7 11 11 5 5 5 5 14 14 14 14 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 7 9 11 14 6 10 8 17 21 22 21 22 1 8 1 8 3 10 3 10 12 15 12 15 13 16 13 16 3 17 3 17 1 4 1 4 13 18 13 18 12 19 12 19 10 19 10 0.0 -179.9879 -0.0057 -179.9765 -0.0107 179.9875 0.0051 -179.9875 58.3721 -63.7651 -120.506 117.3568 0.5029 -179.4197 179.3664 -0.5562 0.0085 -179.9897 179.9964 -0.0018 179.992 -0.0066 0.0039 -179.9946 180.001 0.0005 -0.0007 179.9987 0.0033 179.9958 179.9738 -0.0337 -179.5697 0.3542 0.4586 -179.6175 -0.0036 -180.0012 179.9949 -0.0027 0.0011 -180.0002 -179.9983 0.0003 0.0011 -179.9976 179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.12249999999995 AuxInfo=1/0/N:13,12,10,9,11,7,6,8,14,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:22O1N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s2;s3s6;s2;s6;s7;s3s8;s9;s10s12;s1s4s8;s9;s10;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.566997 0.000000 4.123005 2.848727 0.000000 2.323020 2.784088 4.871323 0.000000 2.781898 4.201512 6.144884 1.417584 0.000000 4.699449 1.389661 2.453625 4.173643 5.591132 0.000000 4.922189 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-0.7002 16.1577 3.1716 -0.1260 -0.0574 -3194.3119 -744.2384 -86.4383 -310.5659 -3.1682 -6.1343 -0.1515 -0.9128 0.0338 -532.5964 -573.9982 -149.1012 -0.3586 -0.4153 -8.0405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.12249999999995 AuxInfo=1/0/N:13,12,10,9,11,7,6,8,14,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:22O1N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s2;s3s6;s2;s6;s7;s3s8;s9;s10s12;s1s4s8;s9;s10;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.624811 0.000000 4.246705 2.880835 0.000000 2.340497 2.709714 4.862180 0.000000 2.866643 4.120185 6.194208 1.418974 0.000000 4.770456 1.386240 2.480010 4.095944 5.505156 0.000000 5.019239 2.466031 1.393193 4.996451 6.407851 1.452549 0.000000 2.439106 1.351447 2.439646 2.422920 3.775241 2.333684 2.738391 0.000000 6.040795 2.435603 3.771636 4.961158 6.297183 1.429112 2.490830 3.648917 0.000000 6.425672 3.757239 2.434759 6.382504 7.799617 2.487448 1.427911 4.165662 2.860606 0.000000 2.900768 2.444604 1.345991 3.745047 4.995626 2.749116 2.330345 1.438796 4.177389 3.641028 0.000000 7.214139 3.706284 4.233017 6.323675 7.678418 2.444040 2.839881 4.777651 1.397093 2.460657 4.990333 0.000000 7.379268 4.223835 3.709725 6.933525 8.341347 2.837597 2.445088 4.985269 2.460349 1.397739 4.775429 1.433719 0.000000 1.271329 2.458228 3.797846 1.380437 2.461233 3.721340 4.247794 1.510199 4.893814 5.675433 2.545943 6.138341 6.467131 0.000000 6.220095 2.647664 4.648356 4.747724 5.966079 2.173418 3.473344 3.990330 1.094395 3.954803 4.817393 2.183777 3.465209 4.987776 0.000000 6.863225 4.629527 2.634659 7.138170 8.539354 3.468016 2.168159 4.797616 3.954552 1.094220 3.971649 3.466890 2.186703 6.278040 5.048570 0.000000 2.578119 3.414768 2.100031 4.093894 5.149929 3.841832 3.327823 2.191615 5.270507 4.529740 1.093566 6.062759 5.755203 2.737558 5.887366 4.669912 0.000000 8.178107 4.594775 5.327939 7.093406 8.393761 3.439497 3.934894 5.758240 2.162961 3.443034 6.064275 1.095192 2.189622 7.052133 2.523230 4.364525 7.143136 0.000000 8.431888 5.318829 4.595497 8.028465 9.435499 3.932618 3.440165 6.058276 3.442541 2.163859 5.753763 2.189524 1.095193 7.548609 4.361884 2.528185 6.683468 2.507316 0.000000 3.239910 2.273590 4.882356 1.023880 2.101329 3.598331 4.725754 2.536256 4.227683 6.029228 3.970765 5.619934 6.391254 2.080938 3.866031 6.893711 4.553028 6.299165 7.475427 0.000000 2.852147 4.613954 6.457877 2.022371 1.030326 5.981200 6.784887 4.121295 6.842145 8.186777 5.215718 8.202504 8.798566 2.738799 6.564851 8.871572 5.241408 8.948543 9.889364 2.778855 0.000000 2.912353 4.621188 6.487754 2.023779 1.030369 5.988078 6.802845 4.146426 6.837683 8.202470 5.250816 8.199784 8.805093 2.773889 6.551033 8.892991 5.286777 8.939920 9.895668 2.764930 1.690756 0.000000 1.7985088 0.3876317 0.3194803 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4608 LenP2D= 16076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.78D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -640.921055133162 -640.373218533430 0.547836599732 -640.823704615140 -0.450486081711 -641.096867023318 -0.273162408178 -641.116446751776 -0.019579728457 -641.130585039132 -0.014138287356 -641.131846922531 -0.001261883400 -641.132016438078 -0.000169515547 -641.132100760783 -0.000084322704 -641.132111214141 -0.000010453358 -641.132113515448 -0.000002301307 -641.132174024902 -0.000060509454 -641.132174130842 -0.000000105940 -641.132174156070 -0.000000025228 -641.132174245951 -0.000000089881 -641.132174252825 -0.000000006874 -641.132174252992 -0.000000000167 -641.132174253070 -0.000000000078 -641.132174253070 0.000000000000 -641.132174253 19 6.386104546890e+02 -3.109983540733e+03 1.022940664075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07747996e+00 -2.14315035e+00 -1.06092534e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.042984253 0.057935069 0.000391697 -0.006019984 -0.016233129 -0.000050684 -0.016871506 0.008923769 -0.000042563 0.001408203 0.005410960 0.000187209 -0.001106872 -0.013602403 -0.000183178 0.002772106 -0.011142128 0.000031503 -0.003290466 0.008064526 -0.000002107 0.010579137 0.015601250 -0.000009336 0.021148864 -0.001001177 0.000024482 0.014083384 0.016728683 -0.000014876 0.017199330 -0.002919145 0.000028827 -0.019426381 -0.000443160 -0.000019912 -0.014683043 -0.013366486 0.000004980 -0.043797726 -0.058151018 -0.000438038 0.001632119 -0.001879407 0.000005142 0.000526156 0.001530252 -0.000000563 -0.003747538 -0.005172973 0.000007134 -0.001210964 -0.003056460 0.000003226 -0.002763950 0.001264674 -0.000004302 -0.006990714 0.005603011 -0.000018075 0.003748934 0.002902141 0.008102641 0.003826657 0.003003151 -0.008003208 0.058151018 0.014707912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -641.150345015929 -641.150373475455 -0.000028459526 -641.150373148191 0.000000327264 -641.150373653339 -0.000000505148 -641.150373786379 -0.000000133040 -641.150373798567 -0.000000012188 -641.150373798971 -0.000000000404 -641.150373799068 -0.000000000097 -641.150373799070 -0.000000000002 -641.150373799079 -0.000000000008 -641.150373799 10 6.381941076681e+02 -3.103200932804e+03 1.019623063584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 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 -18.747032 -14.054292 -14.039328 -14.031430 -14.025019 -10.012560 -9.974858 -9.971383 -9.968580 -9.960109 -9.937050 -9.936668 -9.932972 -9.930920 -0.965374 -0.921371 -0.898370 -0.856543 -0.797749 -0.750209 -0.712269 -0.703347 -0.635752 -0.610369 -0.568183 -0.558603 -0.512673 -0.507470 -0.486832 -0.467819 -0.458581 -0.436252 -0.429706 -0.412949 -0.410380 -0.399937 -0.366882 -0.362165 -0.343277 -0.340351 -0.326550 -0.319812 -0.271512 -0.256062 -0.241055 -0.232483 -0.230360 -0.222661 -0.203586 -0.126841 -0.087402 -0.050061 -0.026587 0.039779 0.048771 0.080288 0.090498 0.103178 0.115530 0.121202 0.123492 0.128989 0.140057 0.142153 0.143949 0.172894 0.192475 0.206264 0.215545 0.227173 0.233783 0.241679 0.256640 0.266457 0.276666 0.297847 0.303799 0.310142 0.314830 0.318952 0.325875 0.332490 0.338614 0.341506 0.350387 0.361608 0.362476 0.383376 0.393794 0.398562 0.409591 0.417468 0.431013 0.437766 0.446753 0.451155 0.470584 0.481011 0.481832 0.496099 0.523002 0.536106 0.538971 0.542219 0.589434 0.595105 0.600537 0.603593 0.620568 0.636427 0.658849 0.669524 0.697483 0.716407 0.741347 0.783119 0.789560 0.792629 0.836663 0.873337 0.894273 0.912416 0.925706 0.930301 0.940215 0.955679 0.978006 0.986600 1.041245 1.088538 1.098127 1.119267 1.125155 1.174054 1.257816 1.268986 1.360681 1.403039 1.439966 1.453479 1.519976 1.676870 22.254896 22.363113 22.518745 22.546201 22.551212 22.624424 22.628036 22.643729 22.740252 31.402610 31.466144 31.522135 31.535340 41.544386 29.117908 22.046435 22.045225 22.045830 22.050481 15.955922 15.953663 15.953899 15.953733 15.953945 15.955998 15.955782 15.954230 15.954202 2.313545 1.827557 2.277016 2.086985 1.553386 1.927517 1.774190 1.697262 1.756084 1.711953 1.510590 1.777664 1.511581 1.471207 1.475809 1.308315 1.525335 1.485167 1.558114 1.102864 1.323854 1.364269 1.318217 2.192165 1.483615 1.581709 1.234437 1.441919 1.918019 1.282029 1.373186 1.926685 2.083390 1.965784 2.058380 1.794621 1.609092 1.549704 1.922139 1.974862 1.631439 1.469939 1.594460 2.046489 1.264772 1.753506 1.314761 1.260641 1.491165 1.468413 1.679414 2.064117 1.641678 1.659738 1.537512 1.768636 1.603726 1.267227 1.670751 1.270858 1.567514 1.370069 2.375310 1.349482 1.304740 1.706555 1.924420 1.817517 1.401220 2.533484 2.053749 1.459404 1.943264 2.039013 1.524670 1.746804 2.291697 2.100019 2.138156 1.478262 2.594861 2.386842 2.536460 1.897947 3.078898 1.535072 1.906291 2.789104 2.154834 1.783071 1.974551 3.143462 2.514615 2.062434 2.011208 2.339250 2.738799 2.357593 2.156102 2.198953 2.009866 2.415857 2.599706 2.733367 2.635462 2.625361 2.923192 2.921805 2.725909 2.688027 3.033287 2.902640 2.930180 2.862795 2.813687 2.891014 2.927556 2.769378 2.817817 2.595706 2.803859 2.689759 3.524207 3.559246 3.659180 3.312193 4.023133 5.125242 57.413505 57.420336 57.412673 57.401250 57.401999 57.396455 57.386789 57.396962 57.380841 80.090419 80.055888 80.067261 80.066866 105.844775 6.381941076681D+02 PT2010.800S 2018-03-19T11:42:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N N C C C C C C C C C H H H H H H H H -0.186649 -0.020410 0.010314 -0.428527 -0.474836 0.076873 0.058749 0.012417 -0.342498 -0.311545 -0.390249 -0.210507 -0.210180 0.220062 0.261603 0.266881 0.285066 0.240040 0.240521 0.327003 0.287852 0.288019 0.00000 -10.01256 -9.97486 -9.97138 -9.96858 -9.96011 -9.93705 -9.93667 -9.93297 -9.93092 -0.96537 -0.92137 -0.89837 -0.85654 -0.79775 -0.75021 -0.71227 -0.70335 -0.63575 -0.61037 -0.56818 -0.55860 -0.51267 -0.50747 -0.48683 -0.46782 -0.45858 -0.43625 -0.42971 -0.41295 -0.41038 -0.39994 -0.36688 -0.36216 -0.34328 -0.34035 -0.32655 -0.31981 -0.27151 -0.25606 -0.24106 -0.23248 -0.23036 -0.22266 -0.20359 -0.12684 -0.08740 -0.05006 -0.02659 0.03978 0.04877 0.08029 0.09050 0.10318 0.11553 0.12120 0.12349 0.12899 0.14006 0.14215 0.14395 0.17289 0.19247 0.20626 0.21555 0.22717 0.23378 0.24168 0.25664 0.26646 0.27667 0.29785 0.30380 0.31014 0.31483 0.31895 0.32588 0.33249 0.33861 0.34151 0.35039 0.36161 0.36248 0.38338 0.39379 0.39856 0.40959 0.41747 0.43101 0.43777 0.44675 0.45116 0.47058 0.48101 0.48183 0.49610 0.52300 0.53611 0.53897 0.54222 0.58943 0.59510 0.60054 0.60359 0.62057 0.63643 0.65885 0.66952 0.69748 0.71641 0.74135 0.78312 0.78956 0.79263 0.83666 0.87334 0.89427 0.91242 0.92571 0.93030 0.94022 0.95568 0.97801 0.98660 1.04124 1.08854 1.09813 1.11927 1.12515 1.17405 1.25782 1.26899 1.36068 1.40304 1.43997 1.45348 1.51998 1.67687 22.25490 22.36311 22.51875 22.54620 22.55121 22.62442 22.62804 22.64373 22.74025 31.40261 31.46614 31.52214 31.53534 41.54439 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13253 0.85918 0.97460 0.85473 1.19991 1.14461 1.02713 0.34732 0.33140 0.38779 1.15976 0.83025 0.88457 0.78371 0.96420 1.13694 0.81763 -0.05288 0.24046 0.28230 1.15985 0.83017 0.89501 0.78275 0.96838 1.13112 0.79456 -0.07767 0.24446 0.27641 1.15916 0.83118 0.82682 0.70962 0.90905 0.98638 1.19364 0.12134 0.15941 0.47807 1.15942 0.83104 0.85071 0.77293 0.80748 1.24690 0.97598 0.11116 0.55716 0.19088 1.17436 0.81395 0.76810 0.36792 0.87004 0.93229 0.78429 0.02122 -0.03008 0.21430 1.17438 0.81392 0.76916 0.37635 0.92646 0.87622 0.77840 -0.10039 0.10183 0.21843 1.17440 0.81400 0.77226 0.41259 0.90662 0.89754 0.76914 -0.08568 0.02200 0.22638 1.17439 0.81402 0.75676 0.55435 0.92328 0.93850 0.74964 0.02318 0.17403 0.22718 1.17440 0.81402 0.75752 0.55602 0.90901 0.95596 0.74472 0.05636 0.11576 0.22263 1.17441 0.81409 0.77224 0.52230 0.89900 0.95467 0.73124 0.13570 0.18170 0.19719 1.17443 0.81414 0.75873 0.53394 0.93053 0.92784 0.73998 0.03516 0.05761 0.23956 1.17443 0.81414 0.75861 0.53866 0.94960 0.90946 0.73826 0.14146 -0.04964 0.23951 1.17451 0.81397 0.79062 0.23316 0.90285 0.85045 0.74592 0.14414 0.03349 0.17439 0.51143 0.22583 0.51028 0.22359 0.50866 0.20388 0.51441 0.24601 0.51436 0.24580 0.48076 0.16300 0.49657 0.19694 0.49688 0.19749 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 O N N N N C C C C C C C C C H H H H H H H H -0.259209 -0.046928 -0.005039 -0.374665 -0.503660 0.083627 0.065231 0.090756 -0.335346 -0.306406 -0.382545 -0.211923 -0.214507 0.136491 0.262739 0.266133 0.287465 0.239577 0.239848 0.356235 0.306487 0.305637 0.00000 -1.17387218e+00 -9.63954561e-01 -2.93909577e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9837 -2.4501 -0.0747 3.8615 -68.6976 -84.3464 -81.2279 -0.3948 -0.2901 0.1593 9.3930 -6.2557 -3.1373 -0.3948 -0.2901 0.1593 -45.4863 18.6396 -0.5974 -31.7035 -15.0990 -1.6448 16.8885 8.6336 -0.7994 0.6714 -2850.5903 -838.5747 -87.0830 -5.0434 -7.4391 165.6319 -0.1690 -2.0403 -1.3365 -760.0521 -567.5962 -157.8032 3.2959 -2.7445 6.2906 0 -641.1503738 3.061E-9 6.382E-5 6.9834795,-4.650984,-2.3324955,-0.2935034,-0.2156991,0.1184069 C01 [X(C9H8N4O1)] -1.1738722 -0.9639546 -0.029391 @ -0.000055479 -0.000118219 0.000020189 0.000143247 0.000092083 0.000000969 0.000118065 0.000026266 -0.000004702 0.000044576 -0.000044075 0.000036023 -0.000080436 -0.000087139 -0.000028142 -0.000119474 0.000066573 -0.000001001 -0.000022611 -0.000118061 0.000001711 -0.000039533 -0.000228765 0.000014380 0.000027664 -0.000013085 -0.000002955 0.000005810 0.000017965 0.000002160 -0.000109341 0.000117007 0.000007620 -0.000009969 -0.000007709 0.000000272 -0.000007429 -0.000011913 -0.000000539 0.000012594 0.000238279 -0.000082161 0.000006773 0.000000768 -0.000000109 -0.000001096 -0.000006036 0.000000546 0.000004022 -0.000008787 0.000000424 -0.000003200 -0.000003159 0.000000444 -0.000003022 -0.000014562 -0.000000074 0.000005662 0.000011733 0.000014146 0.000042164 0.000030690 0.000022446 0.000041015 0.000060145 -0.000001648 180.12249999999995 AuxInfo=1/0/N:13,12,10,9,11,7,6,8,14,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:22O1N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s2;s3s6;s2;s6;s7;s3s8;s9;s10s12;s1s4s8;s9;s10;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000276201 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.12249999999995 0 1 AuxInfo=1/0/N:13,12,10,9,11,7,6,8,14,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:22O1N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s2;s3s6;s2;s6;s7;s3s8;s9;s10s12;s1s4s8;s9;s10;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31625.inp" -scrdir="/scratch/" chk=000276201-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 000276201 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000063 0.072225 0.013189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.533873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.2333843050 156 368 156 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.12249999999995 AuxInfo=1/0/N:13,12,10,9,11,7,6,8,14,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:22O1N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s2;s3s6;s2;s6;s7;s3s8;s9;s10s12;s1s4s8;s9;s10;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.624811 0.000000 4.246705 2.880835 0.000000 2.340497 2.709713 4.862179 0.000000 2.866643 4.120185 6.194208 1.418974 0.000000 4.770457 1.386240 2.480011 4.095944 5.505157 0.000000 5.019240 2.466031 1.393194 4.996451 6.407852 1.452550 0.000000 2.439106 1.351447 2.439646 2.422920 3.775241 2.333685 2.738392 0.000000 6.040796 2.435604 3.771636 4.961158 6.297184 1.429112 2.490830 3.648917 0.000000 6.425672 3.757239 2.434759 6.382503 7.799616 2.487448 1.427910 4.165662 2.860606 0.000000 2.900768 2.444603 1.345991 3.745046 4.995626 2.749116 2.330346 1.438795 4.177389 3.641028 0.000000 7.214140 3.706284 4.233017 6.323675 7.678418 2.444039 2.839880 4.777652 1.397093 2.460657 4.990333 0.000000 7.379269 4.223835 3.709726 6.933525 8.341347 2.837596 2.445088 4.985269 2.460350 1.397739 4.775429 1.433718 0.000000 1.271329 2.458228 3.797846 1.380436 2.461233 3.721341 4.247795 1.510199 4.893814 5.675433 2.545943 6.138341 6.467131 0.000000 6.220095 2.647664 4.648356 4.747723 5.966079 2.173418 3.473344 3.990330 1.094395 3.954803 4.817393 2.183777 3.465210 4.987776 0.000000 6.863226 4.629527 2.634660 7.138169 8.539354 3.468016 2.168159 4.797617 3.954551 1.094220 3.971650 3.466889 2.186702 6.278041 5.048570 0.000000 2.578120 3.414768 2.100030 4.093894 5.149929 3.841833 3.327824 2.191616 5.270507 4.529740 1.093566 6.062760 5.755204 2.737559 5.887366 4.669912 0.000000 8.178107 4.594775 5.327939 7.093405 8.393762 3.439497 3.934893 5.758241 2.162961 3.443034 6.064275 1.095192 2.189623 7.052134 2.523230 4.364524 7.143136 0.000000 8.431888 5.318829 4.595497 8.028464 9.435498 3.932617 3.440164 6.058275 3.442541 2.163859 5.753762 2.189523 1.095192 7.548609 4.361884 2.528184 6.683468 2.507316 0.000000 3.239909 2.273590 4.882356 1.023879 2.101329 3.598331 4.725754 2.536256 4.227684 6.029228 3.970765 5.619935 6.391255 2.080938 3.866031 6.893711 4.553029 6.299166 7.475427 0.000000 2.852146 4.613954 6.457876 2.022371 1.030327 5.981201 6.784887 4.121294 6.842145 8.186777 5.215718 8.202504 8.798567 2.738798 6.564850 8.871571 5.241408 8.948543 9.889364 2.778855 0.000000 2.912352 4.621187 6.487753 2.023779 1.030369 5.988078 6.802845 4.146425 6.837683 8.202469 5.250816 8.199784 8.805093 2.773888 6.551032 8.892991 5.286777 8.939920 9.895667 2.764929 1.690756 0.000000 C9H8N4O 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 0 180.12249999999995 AuxInfo=1/0/N:13,12,10,9,11,7,6,8,14,5,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:22O1N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s2;s3s6;s2;s6;s7;s3s8;s9;s10s12;s1s4s8;s9;s10;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7985090 0.3876317 0.3194803 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= 5050 NPrTT= 26424 LenC2= 4608 LenP2D= 16076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.78D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -640.951082390678 -640.343791342686 0.607291047992 -640.812988923503 -0.469197580817 -641.117336312651 -0.304347389147 -641.137375444161 -0.020039131510 -641.148565558546 -0.011190114385 -641.149913855459 -0.001348296913 -641.150147861548 -0.000234006089 -641.150313704943 -0.000165843396 -641.150345052439 -0.000031347496 -641.150347802439 -0.000002750000 -641.150400521509 -0.000052719070 -641.150400444645 0.000000076864 -641.150400682873 -0.000000238228 -641.150400718409 -0.000000035537 -641.150400731287 -0.000000012877 -641.150400731809 -0.000000000523 -641.150400731838 -0.000000000029 -641.150400731871 -0.000000000033 -641.150400732 19 6.381940275690e+02 -3.103200854421e+03 1.019623041815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.60D-15 1.45D-09 XBig12= 5.75D+02 1.77D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.60D-15 1.45D-09 XBig12= 1.66D+02 2.46D+00. 66 vectors produced by pass 2 Test12= 7.60D-15 1.45D-09 XBig12= 8.09D-01 1.34D-01. 66 vectors produced by pass 3 Test12= 7.60D-15 1.45D-09 XBig12= 1.08D-03 4.46D-03. 57 vectors produced by pass 4 Test12= 7.60D-15 1.45D-09 XBig12= 2.64D-07 5.21D-05. 13 vectors produced by pass 5 Test12= 7.60D-15 1.45D-09 XBig12= 3.20D-11 6.30D-07. 2 vectors produced by pass 6 Test12= 7.60D-15 1.45D-09 XBig12= 3.33D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 336 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.134 -13.855 131.952 -0.072 -0.125 53.445 418.039 -52.416 321.876 0.017 -0.365 80.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT860.100S 2018-03-19T11:45:58.000+01:00 -18.74702 -14.05429 -14.03934 -14.03143 -14.02502 -10.01256 -9.97486 -9.97139 -9.96858 -9.96011 -9.93705 -9.93667 -9.93297 -9.93092 -0.96537 -0.92137 -0.89837 -0.85654 -0.79776 -0.75021 -0.71227 -0.70334 -0.63575 -0.61037 -0.56819 -0.55860 -0.51267 -0.50747 -0.48683 -0.46782 -0.45858 -0.43625 -0.42971 -0.41295 -0.41038 -0.39994 -0.36688 -0.36216 -0.34328 -0.34035 -0.32655 -0.31981 -0.27151 -0.25606 -0.24105 -0.23248 -0.23036 -0.22266 -0.20359 -0.12684 -0.08740 -0.05006 -0.02659 0.03978 0.04877 0.08029 0.09050 0.10318 0.11553 0.12120 0.12350 0.12899 0.14006 0.14215 0.14395 0.17290 0.19248 0.20627 0.21556 0.22718 0.23379 0.24174 0.25664 0.26650 0.27668 0.29785 0.30380 0.31015 0.31484 0.31895 0.32587 0.33249 0.33863 0.34151 0.35038 0.36162 0.36247 0.38336 0.39380 0.39857 0.40958 0.41746 0.43102 0.43773 0.44676 0.45116 0.47058 0.48101 0.48183 0.49610 0.52299 0.53611 0.53896 0.54222 0.58940 0.59510 0.60054 0.60359 0.62057 0.63641 0.65885 0.66952 0.69747 0.71640 0.74134 0.78312 0.78956 0.79264 0.83665 0.87334 0.89428 0.91242 0.92570 0.93030 0.94024 0.95569 0.97805 0.98662 1.04127 1.08857 1.09813 1.11929 1.12515 1.17405 1.25783 1.26899 1.36067 1.40305 1.43997 1.45346 1.51996 1.67686 22.25489 22.36311 22.51874 22.54620 22.55121 22.62442 22.62803 22.64373 22.74025 31.40261 31.46615 31.52213 31.53533 41.54440 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 O N N N N C C C C C C C C C H H H H H H H H -0.259208 -0.047011 -0.005071 -0.374623 -0.503681 0.083677 0.065250 0.090819 -0.335360 -0.306400 -0.382567 -0.211926 -0.214506 0.136460 0.262744 0.266130 0.287466 0.239581 0.239849 0.356245 0.306490 0.305640 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 N N N N C C C C C C C C C -0.259208 -0.047011 -0.005071 -0.018378 0.108449 0.083677 0.065250 0.090819 -0.072615 -0.040271 -0.095100 0.027656 0.025344 0.136460 0.00000 1.12174788e+00 -1.02429353e+00 2.36158204e-02 2.13133972e+02 -1.38552185e+01 1.31952424e+02 -7.20754866e-02 -1.24882449e-01 5.34451295e+01 -5.1488 -0.0009 -0.0008 -0.0007 9.2616 11.7981 51.6601 63.2353 80.9719 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 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