Gaussian 09 GINC-KIMIK2065 CBGUSER 000272456 EM64L-G09RevD.01 14-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 230.1133999999999 0 1 AuxInfo=1/0/N:17,15,13,12,14,10,9,11,16,7,6,8,3,1,4,5,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.1,16.1/rA:24OOO1O1O1NN2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s1;;s4s5;s6;s7s9;s6s7;s9;s10;s8s12;s13s14;s2s3s11;s2;s12;s13;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19960.inp" -scrdir="/scratch/" chk=000272456.chk nprocshared=4 mem=3GB #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 000272456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 6 6 7 7 8 9 9 10 11 12 12 13 13 14 15 17 17 17 6 21 16 17 16 8 8 9 11 10 11 14 10 12 13 16 14 18 15 19 15 20 22 23 24 1.3691 1.0571 1.3494 1.4629 1.2246 1.2186 1.2204 1.3877 1.4114 1.3856 1.3611 1.4847 1.454 1.4134 1.4241 1.4753 1.3797 1.0958 1.37 1.0919 1.4366 1.097 1.0946 1.0946 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 16 1 1 9 10 4 4 5 6 6 10 7 7 9 6 6 7 9 9 14 10 10 15 8 8 12 13 13 14 2 2 3 2 2 2 22 22 23 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 21 17 9 11 11 11 5 14 14 10 12 12 9 13 13 7 16 16 14 18 18 15 19 19 12 15 15 14 20 20 3 11 11 22 23 24 23 24 24 106.6498 115.8471 122.8383 128.5841 108.5776 106.1295 125.0214 117.6995 117.2792 104.215 133.834 121.951 110.4677 130.2182 119.3141 110.6102 119.6812 129.7087 116.0316 121.277 122.6914 118.418 118.9653 122.6167 118.9706 117.7768 123.2525 121.0328 121.2092 117.758 124.2079 113.6183 122.1738 109.6706 109.746 101.4538 111.2467 112.1385 112.1421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 17 17 16 16 16 1 1 11 11 1 1 9 9 11 11 10 10 4 4 5 5 6 6 12 12 6 6 10 10 7 7 9 9 6 6 7 7 9 9 18 18 10 10 19 19 8 8 12 12 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 16 16 17 17 17 9 9 9 9 11 11 11 11 10 10 11 11 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 9 11 3 11 22 23 24 10 12 10 12 7 16 7 16 9 13 6 16 12 15 12 15 7 13 7 13 14 18 14 18 15 19 15 19 2 3 2 3 8 15 8 15 14 20 14 20 13 20 13 20 -179.9584 0.0659 0.0316 -179.9781 61.7491 -60.7443 -179.5158 -179.9845 0.021 -0.0046 -179.9991 179.9848 -0.0271 0.0063 179.9945 0.0022 179.9999 -0.0052 -179.9918 -179.9773 0.0223 0.0233 -179.977 0.0015 -179.9964 179.9969 -0.0011 179.994 -0.0065 0.0003 179.9998 -179.9969 0.0047 0.0006 -179.9978 179.994 -0.0156 -0.0204 179.97 -179.9994 0.001 0.0011 -179.9985 0.0006 -179.9984 179.999 0.0 179.9989 -0.0021 -0.0015 179.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 5842 LenP2D= 19741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.96D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00571 0.00858 0.01176 0.01507 0.01566 0.01640 0.01660 0.01691 0.01692 0.01778 0.01879 0.01891 0.02014 0.02130 0.02158 0.02235 0.02360 0.08151 0.09560 0.10155 0.10682 0.14264 0.15962 0.16000 0.16001 0.16002 0.16187 0.18662 0.21951 0.22476 0.23610 0.24692 0.24860 0.25000 0.25000 0.25001 0.25009 0.25055 0.26420 0.28129 0.31299 0.32665 0.33946 0.33987 0.34087 0.34251 0.34283 0.34359 0.34600 0.37403 0.37544 0.39322 0.39721 0.40419 0.42543 0.44446 0.46881 0.47577 0.49749 0.50849 0.53500 0.56318 0.60551 0.74474 0.94046 0.95589 RFO step: Lambda=-4.93065396D-06. 1 2 3 0.00188749 0.00000457 0.00000000 0.00000219 0.00000082 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.67697 1.95232 2.57057 2.81720 2.42005 2.44079 2.44102 2.61728 2.66089 2.64088 2.56838 2.80330 2.73791 2.65701 2.68384 2.76785 2.65614 2.06293 2.64431 2.06570 2.70574 2.06429 2.08234 2.08227 2.07374 1.77980 2.02833 2.15935 2.23361 1.89023 1.82571 2.16361 2.05819 2.06139 1.81695 2.30965 2.15659 1.94050 2.26095 2.08174 1.95138 2.05206 2.27974 2.00122 2.16319 2.11877 2.06524 2.09488 2.12306 2.05718 2.06300 2.16301 2.09858 2.12154 2.06306 2.16375 2.01407 2.10535 1.91744 1.91802 1.81875 1.91434 1.94636 1.94696 3.14115 -0.00063 -0.00105 -3.13870 1.06425 -1.04356 -3.13174 3.14155 -0.00030 0.00012 3.14145 3.14149 0.00071 -0.00027 -3.14105 -0.00022 -3.14136 0.00030 3.14093 -3.14106 0.00057 0.00044 -3.14112 0.00006 3.14126 -3.14130 -0.00011 -3.14100 0.00030 0.00029 -3.14159 3.14101 -0.00030 -0.00010 -3.14141 3.14097 0.00318 0.00038 -3.13741 3.14134 -0.00029 0.00003 3.14159 0.00011 -3.14125 3.14141 0.00006 -3.14153 -0.00017 0.00010 3.14146 -0.00063 -0.00053 -0.00009 -0.00028 0.00053 0.00004 0.00005 0.00007 -0.00011 0.00006 0.00009 0.00049 -0.00007 -0.00020 0.00013 0.00018 -0.00003 0.00005 -0.00001 0.00003 0.00000 0.00003 0.00012 0.00012 -0.00001 -0.00098 -0.00028 0.00024 -0.00039 0.00015 0.00006 0.00007 -0.00004 -0.00004 -0.00008 0.00001 0.00007 0.00001 0.00008 -0.00009 -0.00014 -0.00008 0.00021 0.00004 -0.00012 0.00007 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00009 -0.00028 0.00020 -0.00007 -0.00002 -0.00013 0.00010 0.00006 0.00005 -0.00008 -0.00006 0.00013 -0.00013 0.00004 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00016 0.00008 -0.00017 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00159 0.00062 -0.00045 0.00018 0.00034 0.00043 0.00005 0.00007 0.00034 -0.00022 0.00107 -0.00022 -0.00002 -0.00009 -0.00012 -0.00015 -0.00004 0.00022 0.00002 -0.00045 -0.00001 0.00008 0.00008 0.00004 -0.00215 -0.00064 -0.00002 -0.00031 0.00032 0.00017 0.00003 -0.00001 -0.00003 -0.00018 -0.00006 0.00024 -0.00001 -0.00006 0.00007 -0.00030 -0.00034 0.00064 -0.00065 0.00015 0.00049 -0.00005 0.00000 0.00005 -0.00047 -0.00036 0.00083 -0.00044 0.00017 0.00027 0.00006 -0.00042 0.00036 0.00006 0.00008 -0.00008 0.00002 -0.00003 -0.00004 -0.00083 -0.00053 0.00130 -0.00139 -0.00037 -0.00049 -0.00043 0.00040 0.00030 0.00014 0.00004 -0.00040 -0.00064 -0.00013 -0.00037 0.00005 -0.00002 0.00005 0.00033 -0.00019 -0.00020 0.00039 0.00038 -0.00012 -0.00006 -0.00003 0.00002 0.00005 0.00007 -0.00006 -0.00004 0.00009 0.00006 0.00002 -0.00001 0.00036 -0.00224 0.00006 -0.00253 0.00005 0.00006 0.00003 0.00004 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00084 0.00055 -0.00056 -0.00035 0.00013 -0.00049 -0.00053 0.00007 0.00002 -0.00035 0.00036 0.00079 0.00006 -0.00033 0.00041 0.00049 -0.00001 0.00018 -0.00023 0.00008 0.00044 0.00009 0.00025 0.00025 -0.00006 0.00018 -0.00037 0.00055 -0.00041 -0.00014 0.00006 0.00036 -0.00017 -0.00019 0.00014 -0.00002 -0.00012 -0.00002 0.00032 -0.00030 -0.00004 0.00019 -0.00016 0.00074 -0.00086 0.00012 0.00020 -0.00034 0.00014 0.00044 0.00031 -0.00075 0.00023 0.00003 -0.00025 0.00043 -0.00071 0.00030 -0.00028 -0.00011 -0.00069 0.00066 0.00016 0.00018 0.00059 0.00079 0.00227 -0.00222 0.00127 0.00071 0.00094 -0.00061 -0.00037 -0.00078 -0.00053 0.00110 0.00094 0.00127 0.00112 0.00065 0.00051 -0.00116 -0.00098 0.00026 0.00030 -0.00039 -0.00035 0.00009 0.00021 -0.00013 -0.00001 -0.00033 -0.00019 -0.00005 0.00009 0.00019 0.00006 0.00005 -0.00008 0.00324 -0.00109 0.00305 -0.00128 0.00011 0.00007 -0.00003 -0.00007 -0.00003 -0.00013 0.00011 0.00000 -0.00008 0.00002 -0.00003 0.00007 -0.00070 -0.00104 0.00006 -0.00080 0.00030 -0.00015 -0.00010 0.00013 0.00009 -0.00001 0.00014 0.00185 -0.00016 -0.00035 0.00032 0.00037 -0.00016 0.00013 0.00000 0.00009 -0.00002 0.00007 0.00033 0.00033 -0.00002 -0.00196 -0.00101 0.00054 -0.00072 0.00018 0.00023 0.00040 -0.00018 -0.00022 -0.00004 -0.00008 0.00012 -0.00003 0.00026 -0.00023 -0.00034 -0.00014 0.00048 0.00009 -0.00070 0.00061 0.00015 -0.00033 0.00018 -0.00002 -0.00005 0.00007 -0.00021 0.00020 0.00002 0.00048 -0.00113 0.00065 -0.00022 -0.00004 -0.00077 0.00068 0.00013 0.00013 -0.00024 0.00026 0.00357 -0.00362 0.00090 0.00022 0.00051 -0.00021 -0.00007 -0.00063 -0.00049 0.00070 0.00030 0.00114 0.00074 0.00069 0.00049 -0.00111 -0.00064 0.00007 0.00010 0.00000 0.00003 -0.00003 0.00014 -0.00016 0.00002 -0.00028 -0.00012 -0.00011 0.00005 0.00028 0.00012 0.00007 -0.00009 0.00360 -0.00333 0.00311 -0.00381 0.00016 0.00013 0.00001 -0.00003 -0.00005 -0.00017 0.00011 0.00000 -0.00008 0.00003 -0.00005 0.00006 2.67627 1.95128 2.57063 2.81640 2.42035 2.44063 2.44092 2.61741 2.66098 2.64086 2.56852 2.80515 2.73776 2.65666 2.68416 2.76822 2.65597 2.06306 2.64430 2.06579 2.70573 2.06437 2.08267 2.08261 2.07372 1.77783 2.02732 2.15988 2.23289 1.89041 1.82594 2.16401 2.05801 2.06117 1.81691 2.30956 2.15671 1.94047 2.26121 2.08151 1.95104 2.05192 2.28022 2.00131 2.16249 2.11938 2.06539 2.09455 2.12324 2.05716 2.06295 2.16308 2.09837 2.12174 2.06307 2.16423 2.01294 2.10601 1.91723 1.91798 1.81798 1.91502 1.94648 1.94709 3.14091 -0.00037 0.00252 3.14087 1.06515 -1.04334 -3.13123 3.14134 -0.00037 -0.00051 3.14096 -3.14100 0.00102 0.00087 -3.14030 0.00047 -3.14087 -0.00081 3.14029 -3.14099 0.00067 0.00044 -3.14109 0.00003 3.14140 -3.14146 -0.00009 -3.14128 0.00019 0.00018 -3.14154 3.14129 -0.00018 -0.00004 -3.14150 -3.13861 -0.00015 0.00350 -3.14122 3.14150 -0.00016 0.00004 3.14156 0.00006 -3.14141 3.14152 0.00005 3.14157 -0.00014 0.00004 3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000980 0.000165 0.008384 0.001889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.549695e-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 R25 1 1 2 2 3 4 5 6 6 7 7 8 9 9 10 11 12 12 13 13 14 15 17 17 17 6 21 16 17 16 8 8 9 11 10 11 14 10 12 13 16 14 18 15 19 15 20 22 23 24 1.4166 1.0331 1.3603 1.4908 1.2806 1.2916 1.2917 1.385 1.4081 1.3975 1.3591 1.4834 1.4488 1.406 1.4202 1.4647 1.4056 1.0917 1.3993 1.0931 1.4318 1.0924 1.1019 1.1019 1.0974 -DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 6 16 1 1 9 10 4 4 5 6 6 10 7 7 9 6 6 7 9 9 14 10 10 15 8 8 12 13 13 14 2 2 3 2 2 2 22 22 23 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 21 17 9 11 11 11 5 14 14 10 12 12 9 13 13 7 16 16 14 18 18 15 19 19 12 15 15 14 20 20 3 11 11 22 23 24 23 24 24 101.9748 116.215 123.7215 127.9761 108.3023 104.6056 123.9657 117.9254 118.1089 104.1038 132.333 123.5632 111.1824 129.5429 119.2747 111.8059 117.5745 130.6196 114.6614 123.9417 121.3968 118.3295 120.028 121.6425 117.8678 118.2011 123.9311 120.2401 121.5556 118.2044 123.9738 115.398 120.6279 109.8615 109.8942 104.2066 109.6835 111.518 111.5526 -DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 21 21 17 17 16 16 16 1 1 11 11 1 1 9 9 11 11 10 10 4 4 5 5 6 6 12 12 6 6 10 10 7 7 9 9 6 6 7 7 9 9 18 18 10 10 19 19 8 8 12 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 16 16 17 17 17 9 9 9 9 11 11 11 11 10 10 11 11 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 9 11 3 11 22 23 24 10 12 10 12 7 16 7 16 9 13 6 16 12 15 12 15 7 13 7 13 14 18 14 18 15 19 15 19 2 3 2 3 8 15 8 15 14 20 14 20 13 20 13 179.9748 -0.036 -0.0602 180.1656 60.9773 -59.7918 -179.4357 179.9978 -0.0171 0.0068 179.9919 -180.0061 0.0408 -0.0156 -179.9687 -0.0126 -179.9867 0.0171 179.9623 -179.9693 0.0326 0.0254 -179.9727 0.0036 179.9807 -179.9832 -0.0061 -179.9661 0.0174 0.0166 -179.9999 179.9665 -0.0171 -0.0058 -179.9894 -180.0355 0.1821 0.0219 -179.7605 179.9856 -0.0164 0.0017 179.9997 0.0062 -179.9801 179.9894 0.0032 180.0035 -0.0098 0.0055 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1133999999999 AuxInfo=1/0/N:17,15,13,12,14,10,9,11,16,7,6,8,3,1,4,5,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.1,16.1/rA:24OOO1O1O1NN2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s1;;s4s5;s6;s7s9;s6s7;s9;s10;s8s12;s13s14;s2s3s11;s2;s12;s13;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.338185 0.000000 2.741302 2.275692 0.000000 6.656532 9.106990 8.866986 0.000000 5.422429 8.751042 7.981021 2.163576 0.000000 1.369090 3.665323 2.832632 6.037589 5.231578 0.000000 3.609275 2.891776 3.650198 6.311629 6.281899 2.279718 0.000000 5.524064 8.310624 7.857048 1.218586 1.220354 5.028375 5.640349 0.000000 2.420868 4.630087 4.188715 4.686696 4.124200 1.387695 2.332962 3.740798 0.000000 3.569070 4.221455 4.532742 4.927072 4.981155 2.242903 1.385569 4.271930 1.453961 0.000000 2.505296 2.364908 2.366502 6.856909 6.387637 1.411357 1.361148 5.989912 2.272786 2.195542 0.000000 3.111750 6.035972 5.395122 3.552658 2.715104 2.576866 3.667950 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13246 0.85921 0.95963 0.94526 1.13888 0.88197 1.37109 0.32094 0.23282 0.51887 1.13236 0.85927 0.95531 0.87798 1.00504 1.18135 1.25124 0.14913 0.34229 0.45114 1.13242 0.85928 0.96528 0.85578 1.27820 1.08076 1.05888 0.42609 0.21949 0.39739 1.13260 0.85893 0.98244 0.90542 1.14679 1.15893 1.04512 0.29473 0.30276 0.35327 1.13260 0.85893 0.98209 0.90656 1.36954 0.93395 1.04701 0.42702 0.17084 0.35369 1.15926 0.83085 0.84424 0.69626 1.01397 0.87121 1.15461 0.15868 0.07609 0.38733 1.15982 0.83021 0.89212 0.77380 0.95252 1.07369 0.87542 -0.03888 0.17892 0.28117 1.15949 0.83052 0.90085 0.56062 1.02586 0.97411 0.98392 0.17783 0.05907 0.29302 1.17425 0.81398 0.75750 0.31180 0.86058 0.90079 0.85377 -0.13282 -0.11701 0.20790 1.17433 0.81393 0.76239 0.41656 0.87965 0.90256 0.81645 -0.07942 0.11367 0.22466 1.17429 0.81411 0.77022 0.30806 0.87669 0.81802 0.89016 -0.03810 0.11953 0.22283 1.17429 0.81402 0.74655 0.59631 0.89852 0.97719 0.76817 0.15406 0.17872 0.20231 1.17435 0.81404 0.75258 0.56014 0.91770 0.95555 0.75812 -0.03411 0.16088 0.21959 1.17437 0.81393 0.76775 0.36610 0.79743 0.93646 0.84849 -0.07497 -0.24800 0.22963 1.17434 0.81407 0.75294 0.54730 0.96161 0.90589 0.76342 0.14459 0.07020 0.22517 1.17446 0.81388 0.80258 0.20124 0.90411 0.84049 0.76570 0.09195 0.04992 0.15100 1.17434 0.81427 0.75543 0.67529 0.66406 0.99207 0.98889 0.05101 0.19022 0.19134 0.50061 0.18881 0.51090 0.22403 0.50489 0.20958 0.42777 0.17438 0.51229 0.24008 0.51221 0.24011 0.51190 0.23951 6.6642 -0.5858 0.0045 6.6899 -97.8723 -99.1382 -95.4577 6.1824 0.5798 -0.1720 -0.3829 -1.6488 2.0317 6.1824 0.5798 -0.1720 302.0363 -2.2821 -11.5182 -8.1924 -36.0088 -4.5490 0.4869 7.3804 -5.2598 -0.3630 -5489.2901 -841.1128 -99.0841 -86.5007 -4.3541 65.5974 -15.0103 -13.0607 -19.4141 -1144.4712 -906.1644 -174.2952 -13.3339 -1.8699 -2.8287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1133999999999 AuxInfo=1/0/N:17,15,13,12,14,10,9,11,16,7,6,8,3,1,4,5,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.1,16.1/rA:24OOO1O1O1NN2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s1;;s4s5;s6;s7s9;s6s7;s9;s10;s8s12;s13s14;s2s3s11;s2;s12;s13;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.319027 0.000000 2.612493 2.331811 0.000000 6.747892 9.209737 8.865593 0.000000 5.429947 8.791091 7.885649 2.280592 0.000000 1.416592 3.663997 2.772778 6.092855 5.236725 0.000000 3.662176 2.939574 3.682939 6.390057 6.344474 2.291659 0.000000 5.536617 8.334841 7.769641 1.291609 1.291733 5.010016 5.657764 0.000000 2.470504 4.649590 4.136546 4.746496 4.152952 1.385005 2.348481 3.730500 0.000000 3.612071 4.266476 4.521269 4.994082 5.036512 2.235026 1.397492 4.277372 1.448842 0.000000 2.538545 2.388467 2.386742 6.910031 6.402939 1.408082 1.359126 5.973458 2.264018 2.181309 0.000000 3.121399 6.041106 5.297983 3.635831 2.750987 2.553039 3.685538 2.474973 1.406030 2.515657 3.652666 0.000000 4.889298 5.486305 5.937718 4.166870 4.834476 3.580742 2.548966 3.792530 2.475597 1.420225 3.578123 2.921435 0.000000 4.493281 6.887700 6.492754 2.379810 2.382189 3.721902 4.174906 1.483443 2.366803 2.794391 4.551933 1.405567 2.454839 0.000000 5.231476 6.682040 6.783369 2.767594 3.664896 4.142664 3.765342 2.501638 2.792918 2.420999 4.550671 2.504491 1.399306 1.431818 0.000000 2.963336 1.360288 1.280633 8.344581 7.683759 2.457106 2.566036 7.361460 3.631065 3.629662 1.464685 4.962753 5.000678 5.973067 6.014672 0.000000 5.228563 1.490796 2.748305 10.646738 10.098880 4.878716 4.428984 9.725934 6.005109 5.740025 3.753066 7.366140 6.976691 8.301440 8.159780 2.421668 0.000000 3.004161 6.604329 5.486862 3.977576 2.426067 2.950638 4.557784 2.694560 2.209672 3.521003 4.258706 1.091655 4.012741 2.183129 3.490839 5.401411 7.821496 0.000000 5.790358 5.654807 6.497688 4.835092 5.807456 4.417473 2.859983 4.681302 3.470524 2.183059 4.113176 4.014518 1.093122 3.457663 2.181260 5.425281 7.128984 5.105861 0.000000 6.310591 7.644052 7.859985 2.393739 3.955719 5.234802 4.705543 2.671452 3.883491 3.428167 5.593812 3.464056 2.179730 2.172975 1.092377 7.052764 9.131429 4.352737 2.544445 0.000000 1.033124 3.711619 1.687696 7.721025 6.461581 1.918692 3.812978 6.532295 3.230500 4.120879 2.499358 4.085196 5.494177 5.420229 6.022853 2.372549 4.409443 4.035522 6.287929 7.113929 0.000000 5.247005 2.133765 2.740481 10.935891 10.265727 5.071455 4.896320 9.969156 6.263870 6.135853 4.092594 7.576395 7.411961 8.581142 8.535061 2.723538 1.101926 7.948117 7.631904 9.529478 4.369566 0.000000 5.234761 2.134153 2.725714 10.936250 10.261293 5.064712 4.899123 9.967405 6.260530 6.137347 4.089344 7.572288 7.416021 8.580091 8.537519 2.715661 1.101892 7.941354 7.638869 9.533328 4.354605 1.801764 0.000000 6.201681 2.056624 3.808094 11.212533 10.847696 5.698219 4.851280 10.374154 6.704292 6.230078 4.444915 8.097576 7.344573 8.916379 8.615351 3.285079 1.097377 8.646794 7.336370 9.523595 5.438472 1.818117 1.818462 0.000000 1.4535664 0.2141394 0.1868690 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= 174 175 175 175 175 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 5838 LenP2D= 19682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.31D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -885.904639544274 -885.726677985248 0.177961559025 -886.230418772403 -0.503740787154 -886.262106210437 -0.031687438034 -886.308312981272 -0.046206770835 -886.312484155892 -0.004171174619 -886.321423503109 -0.008939347217 -886.322125074520 -0.000701571411 -886.322151300800 -0.000026226280 -886.322162222244 -0.000010921444 -886.322128088295 0.000034133949 -886.322127928099 0.000000160196 -886.322128245700 -0.000000317601 -886.322128264259 -0.000000018559 -886.322128296794 -0.000000032535 -886.322128298505 -0.000000001711 -886.322128299660 -0.000000001155 -886.322128299681 -0.000000000021 -886.322128299701 -0.000000000020 -886.322128300 19 8.834230857044e+02 -4.382728093243e+03 1.458890622940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.62188602e+00 -2.30461814e-01 1.78136165e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.027817938 0.041144678 0.002079854 -0.007035492 -0.012181377 -0.000625378 0.017282072 0.070709604 0.003450743 -0.068898349 -0.069208769 -0.003625413 -0.013935964 0.095348140 0.004463532 -0.000769873 -0.028256115 -0.001351095 0.009855469 -0.005006706 -0.000184405 0.070058840 -0.019559193 -0.000579340 -0.003664304 -0.010815498 -0.000545821 -0.000889775 0.010614150 0.000503180 -0.008013695 -0.006175062 -0.000349237 0.019520605 0.021710806 0.001128649 0.025629870 -0.006506453 -0.000180139 0.001400143 -0.020731108 -0.000995413 -0.027011603 0.005883364 0.000150503 -0.035580446 -0.052917223 -0.002703704 0.004825249 -0.010229190 -0.000546403 -0.002566297 -0.002389687 -0.000116478 -0.000725034 -0.001237373 -0.000065266 0.001782076 0.002027329 0.000109553 -0.023558695 -0.010733417 -0.000586039 0.003964302 0.002897021 0.003009651 0.003911926 0.003220139 -0.002622558 0.006601037 0.002391940 0.000181027 0.095348140 0.023908142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -886.344092065219 -886.344230023136 -0.000137957917 -886.344222650942 0.000007372194 -886.344231752712 -0.000009101769 -886.344197764838 0.000033987873 -886.344195515628 0.000002249211 -886.344197944733 -0.000002429106 -886.344198056647 -0.000000111913 -886.344198112756 -0.000000056109 -886.344198141487 -0.000000028731 -886.344198143295 -0.000000001808 -886.344198143369 -0.000000000073 -886.344198143384 -0.000000000015 -886.344198143 13 8.826363464049e+02 -4.364726779874e+03 1.450422368508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13254 0.85912 0.96722 0.94326 1.15150 0.85189 1.36619 0.30509 0.24170 0.52592 1.13240 0.85925 0.95727 0.88850 0.99315 1.17766 1.24586 0.15633 0.34986 0.44991 1.13250 0.85922 0.96572 0.88411 1.27872 1.03974 1.06444 0.45335 0.22384 0.41807 1.13276 0.85882 0.99189 0.92975 1.10276 1.14427 1.03790 0.30655 0.32949 0.37041 1.13276 0.85882 0.99159 0.93008 1.36590 0.87861 1.04121 0.44812 0.18598 0.37062 1.15931 0.83082 0.84372 0.71687 1.00831 0.86711 1.14716 0.15299 0.10033 0.38820 1.15987 0.83016 0.89578 0.78401 0.94360 1.06704 0.87771 -0.03435 0.17900 0.28114 1.15966 0.83046 0.89446 0.64839 0.99736 0.94935 0.96161 0.16245 0.06252 0.31263 1.17426 0.81396 0.76032 0.30419 0.86265 0.90464 0.85080 -0.13780 -0.12954 0.20442 1.17434 0.81393 0.76282 0.41715 0.87872 0.90267 0.81616 -0.08753 0.10698 0.22534 1.17429 0.81411 0.77223 0.29340 0.87836 0.82469 0.88745 -0.05452 0.11826 0.22021 1.17431 0.81402 0.74790 0.60401 0.89497 0.97552 0.76367 0.15071 0.17777 0.20056 1.17437 0.81406 0.75243 0.57510 0.90894 0.95522 0.75244 -0.02825 0.15973 0.22222 1.17441 0.81397 0.76811 0.37559 0.78934 0.93256 0.84363 -0.10568 -0.24303 0.23036 1.17437 0.81408 0.75375 0.55749 0.95676 0.90321 0.75793 0.15299 0.07238 0.22559 1.17454 0.81388 0.80098 0.24758 0.89306 0.82548 0.75316 0.07842 0.03442 0.15966 1.17438 0.81428 0.75441 0.68416 0.65680 0.98312 0.98695 0.05655 0.18822 0.19429 0.50032 0.18173 0.50998 0.22405 0.50567 0.20417 0.44138 0.16873 0.50865 0.23964 0.50860 0.23958 0.51115 0.23726 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N N C C C C C C C C C H H H H H H H -0.344434 -0.210184 -0.319726 -0.204608 -0.203682 -0.214824 0.016041 0.021112 0.392099 -0.010572 0.071534 -0.503438 -0.286259 0.420716 -0.368541 0.218812 -0.493142 0.317949 0.265968 0.290161 0.389895 0.251713 0.251817 0.251593 0.00000 2.82724776e+00 -4.92564645e-01 -1.06225835e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1861 -1.2520 -0.0270 7.2944 -97.2334 -100.7074 -95.9319 6.4493 0.6400 -0.2721 0.7242 -2.7498 2.0256 6.4493 0.6400 -0.2721 337.9309 -4.9078 -11.3961 -11.8081 -39.9519 -4.5707 1.7545 7.7258 -5.4708 -0.6655 -5442.5686 -871.2491 -99.7566 -53.7683 0.6371 74.2568 -16.0659 -12.0861 -19.8050 -1160.5232 -919.7311 -177.8987 -13.7979 -1.7924 -0.0553 0 -886.3441981 7.927E-9 1.826E-4 0.5384129,-2.0444135,1.5060006,4.7948655,0.4758022,-0.2023321 C01 [X(C9H7N3O5)] 2.8272478 -0.4925646 -0.0106226 @ 0.000279888 -0.000072012 -0.000040497 0.000054086 -0.000157053 -0.000118863 0.000188617 0.000509720 -0.000198794 -0.000001775 -0.000062323 -0.000010295 0.000038525 0.000057343 -0.000004013 0.000202780 0.000399155 -0.000014201 -0.000115764 0.000027214 -0.000062597 -0.000499671 0.000179001 0.000030283 -0.000315315 -0.000002625 -0.000001168 0.000172616 0.000052494 0.000031270 0.000175913 -0.000062448 -0.000099044 0.000063287 -0.000196547 0.000002123 -0.000197127 0.000056300 0.000015385 0.000504489 -0.000153096 -0.000015236 0.000016626 -0.000031541 -0.000000740 0.000159669 -0.000115618 0.000460991 -0.000175985 0.000039626 -0.000024572 0.000081103 0.000068266 0.000006224 0.000038405 -0.000026598 -0.000004532 -0.000033369 -0.000005732 -0.000005359 -0.000510506 -0.000528183 0.000049248 -0.000031362 0.000016886 0.000137698 -0.000010693 0.000041235 -0.000125226 -0.000084437 -0.000033464 -0.000008086 230.1133999999999 AuxInfo=1/0/N:17,15,13,12,14,10,9,11,16,7,6,8,3,1,4,5,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.1,16.1/rA:24OOO1O1O1NN2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s1;;s4s5;s6;s7s9;s6s7;s9;s10;s8s12;s13s14;s2s3s11;s2;s12;s13;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000272456 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H7N3O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.1133999999999 0 1 AuxInfo=1/0/N:17,15,13,12,14,10,9,11,16,7,6,8,3,1,4,5,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.1,16.1/rA:24OOO1O1O1NN2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s1;;s4s5;s6;s7s9;s6s7;s9;s10;s8s12;s13s14;s2s3s11;s2;s12;s13;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8282.inp" -scrdir="/scratch/" chk=000272456-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 000272456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000535 0.000183 0.051790 0.012054 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.892504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1145.3239481009 184 436 184 61 61 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1133999999999 AuxInfo=1/0/N:17,15,13,12,14,10,9,11,16,7,6,8,3,1,4,5,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.1,16.1/rA:24OOO1O1O1NN2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s1;;s4s5;s6;s7s9;s6s7;s9;s10;s8s12;s13s14;s2s3s11;s2;s12;s13;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.319027 0.000000 2.612492 2.331811 0.000000 6.747892 9.209737 8.865593 0.000000 5.429947 8.791090 7.885648 2.280592 0.000000 1.416592 3.663997 2.772778 6.092855 5.236724 0.000000 3.662176 2.939574 3.682939 6.390056 6.344474 2.291659 0.000000 5.536616 8.334840 7.769640 1.291610 1.291733 5.010015 5.657764 0.000000 2.470504 4.649591 4.136546 4.746495 4.152952 1.385005 2.348481 3.730499 0.000000 3.612070 4.266476 4.521268 4.994082 5.036511 2.235025 1.397492 4.277372 1.448841 0.000000 2.538544 2.388467 2.386742 6.910031 6.402939 1.408082 1.359126 5.973458 2.264018 2.181308 0.000000 3.121399 6.041106 5.297982 3.635831 2.750987 2.553038 3.685537 2.474973 1.406029 2.515656 3.652665 0.000000 4.889297 5.486305 5.937718 4.166870 4.834475 3.580741 2.548966 3.792529 2.475596 1.420225 3.578122 2.921434 0.000000 4.493280 6.887701 6.492754 2.379809 2.382188 3.721902 4.174907 1.483443 2.366802 2.794391 4.551933 1.405567 2.454839 0.000000 5.231476 6.682040 6.783368 2.767594 3.664896 4.142664 3.765342 2.501639 2.792917 2.420999 4.550670 2.504491 1.399306 1.431819 0.000000 2.963336 1.360288 1.280632 8.344581 7.683759 2.457107 2.566037 7.361460 3.631066 3.629662 1.464686 4.962753 5.000678 5.973067 6.014672 0.000000 5.228562 1.490795 2.748305 10.646738 10.098879 4.878716 4.428984 9.725933 6.005109 5.740025 3.753066 7.366139 6.976690 8.301440 8.159779 2.421668 0.000000 3.004161 6.604329 5.486862 3.977576 2.426066 2.950638 4.557784 2.694560 2.209672 3.521003 4.258706 1.091656 4.012741 2.183129 3.490839 5.401411 7.821496 0.000000 5.790358 5.654807 6.497687 4.835091 5.807455 4.417472 2.859983 4.681302 3.470523 2.183059 4.113176 4.014517 1.093122 3.457663 2.181259 5.425281 7.128983 5.105861 0.000000 6.310591 7.644052 7.859984 2.393739 3.955718 5.234802 4.705542 2.671452 3.883490 3.428167 5.593812 3.464056 2.179730 2.172976 1.092377 7.052764 9.131428 4.352738 2.544444 0.000000 1.033124 3.711619 1.687696 7.721024 6.461581 1.918692 3.812978 6.532294 3.230500 4.120878 2.499358 4.085195 5.494176 5.420229 6.022852 2.372549 4.409443 4.035522 6.287928 7.113928 0.000000 5.247005 2.133764 2.740481 10.935891 10.265726 5.071455 4.896320 9.969155 6.263870 6.135853 4.092593 7.576394 7.411960 8.581142 8.535060 2.723537 1.101926 7.948117 7.631903 9.529477 4.369565 0.000000 5.234761 2.134153 2.725715 10.936251 10.261293 5.064713 4.899124 9.967405 6.260531 6.137347 4.089345 7.572288 7.416021 8.580092 8.537519 2.715661 1.101893 7.941354 7.638870 9.533329 4.354605 1.801764 0.000000 6.201680 2.056623 3.808093 11.212533 10.847695 5.698219 4.851280 10.374153 6.704292 6.230078 4.444915 8.097575 7.344573 8.916379 8.615350 3.285079 1.097376 8.646794 7.336370 9.523595 5.438471 1.818116 1.818462 0.000000 C9H7N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1133999999999 AuxInfo=1/0/N:17,15,13,12,14,10,9,11,16,7,6,8,3,1,4,5,2/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,15.1,16.1/rA:24OOO1O1O1NN2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s1;;s4s5;s6;s7s9;s6s7;s9;s10;s8s12;s13s14;s2s3s11;s2;s12;s13;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4535668 0.2141394 0.1868691 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= 6786 NPrTT= 35889 LenC2= 5838 LenP2D= 19682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.31D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -885.911735815610 -886.036643445110 -0.124907629500 -886.232144725787 -0.195501280678 -885.175131099454 1.057013626333 -886.207254080120 -1.032122980665 -886.288402198514 -0.081148118395 -886.268620136347 0.019782062167 -886.322607004026 -0.053986867679 -886.343910172649 -0.021303168623 -886.344137277014 -0.000227104365 -886.344199446045 -0.000062169031 -886.344225730087 -0.000026284041 -886.344195749222 0.000029980864 -886.344191303503 0.000004445719 -886.344195928994 -0.000004625491 -886.344196077534 -0.000000148540 -886.344196125436 -0.000000047902 -886.344196141367 -0.000000015932 -886.344196142476 -0.000000001109 -886.344196142644 -0.000000000168 -886.344196142668 -0.000000000024 -886.344196142676 -0.000000000008 -886.344196143 22 8.826363606256e+02 -4.364726947746e+03 1.450422442877e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021819. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.00D-14 1.33D-09 XBig12= 9.48D+02 2.44D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.00D-14 1.33D-09 XBig12= 5.02D+02 3.76D+00. 72 vectors produced by pass 2 Test12= 1.00D-14 1.33D-09 XBig12= 2.23D+00 1.77D-01. 72 vectors produced by pass 3 Test12= 1.00D-14 1.33D-09 XBig12= 2.43D-03 5.35D-03. 69 vectors produced by pass 4 Test12= 1.00D-14 1.33D-09 XBig12= 7.86D-07 9.63D-05. 21 vectors produced by pass 5 Test12= 1.00D-14 1.33D-09 XBig12= 6.43D-11 8.25D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.33D-09 XBig12= 1.71D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 380 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.644 5.380 147.541 0.005 -0.008 56.237 545.428 33.109 428.893 -0.077 -0.024 83.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1168.900S 2018-03-14T14:42:54.000+01:00 -18.85526 -18.84647 -18.81385 -18.80431 -18.80359 -14.21534 -14.14819 -14.03581 -10.08510 -10.01794 -9.99047 -9.98846 -9.98337 -9.97464 -9.95758 -9.94496 -9.94404 -1.11348 -1.06878 -1.05150 -0.97910 -0.95795 -0.95288 -0.82863 -0.81863 -0.75695 -0.72554 -0.71008 -0.66916 -0.62514 -0.59674 -0.58342 -0.55291 -0.52513 -0.50723 -0.49466 -0.47775 -0.47225 -0.46812 -0.46653 -0.45516 -0.45028 -0.43588 -0.42746 -0.41346 -0.40018 -0.39558 -0.38008 -0.36383 -0.35801 -0.34296 -0.33135 -0.30291 -0.28924 -0.28320 -0.27121 -0.26155 -0.25746 -0.25617 -0.24179 -0.22809 -0.14903 -0.12264 -0.06428 -0.04074 -0.02219 0.00425 0.00619 0.04776 0.05769 0.07895 0.08215 0.10517 0.11472 0.11727 0.12755 0.13749 0.14542 0.14587 0.15094 0.16908 0.18100 0.18852 0.19695 0.19996 0.21449 0.21957 0.23332 0.24008 0.24949 0.26348 0.26384 0.27136 0.27280 0.30213 0.30223 0.30870 0.31083 0.32472 0.34604 0.35587 0.36350 0.36796 0.37086 0.37501 0.38527 0.39960 0.41181 0.42597 0.43045 0.43545 0.45294 0.46411 0.46563 0.48095 0.51083 0.51823 0.53086 0.54006 0.55284 0.56558 0.58570 0.60338 0.60787 0.61861 0.63410 0.66194 0.67012 0.67198 0.67546 0.68568 0.69720 0.71454 0.73326 0.78284 0.79287 0.80581 0.80954 0.83729 0.86428 0.88265 0.89784 0.90400 0.92766 0.94815 0.96702 0.98746 1.00468 1.01469 1.01705 1.05381 1.05719 1.06738 1.08824 1.13090 1.19635 1.21015 1.27515 1.34171 1.40284 1.44263 1.46039 1.54579 1.60039 1.69620 1.70778 1.75056 22.23559 22.37422 22.47792 22.51113 22.54482 22.56932 22.60572 22.66593 22.73296 31.33556 31.43110 31.52316 41.44361 41.44961 41.47726 41.50247 41.55452 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N N C C C C C C C C C H H H H H H H -0.344435 -0.210186 -0.319721 -0.204609 -0.203681 -0.214809 0.016038 0.021110 0.392114 -0.010557 0.071514 -0.503451 -0.286270 0.420726 -0.368568 0.218807 -0.493125 0.317951 0.265975 0.290174 0.389896 0.251705 0.251811 0.251591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N N C C C C C C C C C 0.045461 -0.210186 -0.319721 -0.204609 -0.203681 -0.214809 0.016038 0.021110 0.392114 -0.010557 0.071514 -0.185500 -0.020296 0.420726 -0.078394 0.218807 0.261982 0.00000 2.82920133e+00 -4.81275411e-01 -3.77252649e-04 2.77644220e+02 5.37991487e+00 1.47540637e+02 4.99105473e-03 -8.34296985e-03 5.62370346e+01 -15.1908 -7.0441 0.0003 0.0005 0.0009 1.8400 25.9018 44.3257 55.6678 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8929 44.3133 55.6603 92.1270 100.2551 118.6782 168.7926 179.4214 186.8627 273.2725 276.8927 315.6342 319.6827 326.7224 368.5858 434.6898 437.0142 498.0576 562.6693 570.7833 597.6173 610.0109 636.6391 704.4811 712.3386 722.9159 731.9320 750.2650 768.8191 786.3653 834.2543 845.7215 894.4698 921.9768 960.0490 990.1837 1032.5164 1091.4351 1111.7721 1119.8438 1148.4623 1200.1081 1207.8196 1230.8085 1253.3595 1274.5973 1339.9570 1368.0290 1389.8246 1403.9198 1424.2591 1450.2425 1453.0733 1456.6546 1487.1579 1512.7463 1579.7384 1596.7344 1642.0996 2892.7664 3016.8321 3124.2605 3169.3106 3173.7684 3194.2478 3198.1397 1.0668 5.9869 11.6619 9.2371 5.6462 5.2734 6.0391 6.9719 6.1417 5.4427 9.3316 5.8917 7.9693 8.0965 7.7719 3.0564 10.1656 9.7882 6.5091 5.8127 7.5841 6.5831 9.4043 5.5172 9.2813 10.6291 1.0996 7.6547 3.9986 8.5993 6.3002 1.5557 8.4566 1.4996 4.3972 1.3242 2.8212 5.6349 1.2579 1.4087 1.4374 3.3409 10.3248 3.4617 2.4109 3.6170 4.4020 8.4183 4.1101 2.0339 2.9428 2.2067 1.0498 1.0740 4.0252 5.9462 6.3344 3.9106 4.1110 1.0697 1.0292 1.1054 1.1057 1.0897 1.0963 1.0942 0.0003 0.0069 0.0213 0.0462 0.0334 0.0438 0.1014 0.1322 0.1264 0.2395 0.4215 0.3458 0.4799 0.5092 0.6221 0.3403 1.1439 1.4306 1.2142 1.1158 1.5959 1.4433 2.2458 1.6133 2.7748 3.2728 0.3471 2.5387 1.3925 3.1330 2.5835 0.6556 3.9864 0.7511 2.3879 0.7650 1.7721 3.9549 0.9161 1.0409 1.1170 2.8350 8.8743 3.0897 2.2314 3.4621 4.6567 9.2825 4.6776 2.3619 3.5171 2.7345 1.3059 1.3427 5.2451 8.0171 9.3138 5.8744 6.5312 5.2740 5.5191 6.3570 6.5434 6.4670 6.5904 6.5941 0.0626 0.1449 0.0848 0.0201 0.2840 9.9213 0.7029 2.4372 0.0155 5.3419 1.8749 35.1606 1.1607 1.7649 11.8009 11.0240 7.0220 4.2466 0.0391 0.0004 0.0197 3.9064 4.7350 22.5166 24.4795 0.2722 146.2915 11.8024 2.1342 5.6790 9.3496 37.7736 7.1027 37.4514 18.1494 0.9167 89.2113 29.1905 0.0166 3.2376 8.2880 296.0960 396.2437 79.4911 107.2200 73.1634 56.7217 199.8516 145.1643 63.0130 108.3344 108.0050 17.8522 7.3085 122.0623 72.5053 60.5988 3.4330 48.8622 407.9702 24.9353 17.7904 9.4198 2.7571 1.2806 10.5965 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.01 0.09 -0.50 0.29 -0.09 0.49 0.30 0.00 0.00 -0.57 0.00 0.00 -0.14 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.13 0.00 0.00 -0.15 0.00 0.00 -0.14 0.00 0.00 0.13 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.35 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 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