Gaussian 09 GINC-KIMIK2072 CBGUSER 000284205 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.55299999999988 0 1 AuxInfo=1/0/N:13,11,14,9,8,12,15,10,16,1,7,2,5,6,3,4/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:22ClO1O1O1OO1NC3CC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;;s8;s7s8;s8;s1s10;s11;s12s13;s2s9;s5s6s15;s9;s9;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24778.inp" -scrdir="/scratch/" chk=000284205.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 000284205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 12 15 7 7 16 22 16 10 9 10 11 15 17 18 12 13 19 14 14 20 21 16 1.7118 1.1961 1.2231 1.2118 1.3611 1.0004 1.2028 1.4838 1.5006 1.4119 1.4031 1.5038 1.1298 1.1171 1.4069 1.3969 1.0918 1.3959 1.3974 1.0931 1.0921 1.5515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 3 3 4 9 9 10 8 8 8 15 15 17 7 7 8 8 8 13 1 1 10 11 11 14 12 12 13 2 2 9 5 5 6 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 22 4 10 10 10 11 11 15 17 18 17 18 18 8 12 12 13 19 19 10 14 14 14 20 20 13 21 21 9 16 16 6 15 15 113.2112 125.0979 116.9984 117.9035 122.5252 118.5093 118.9649 112.9023 111.2744 110.182 108.8954 110.4573 102.6508 121.2245 119.302 119.4707 120.8697 119.6949 119.4334 120.2955 118.5274 121.1671 120.4077 119.8546 119.7377 119.1088 120.2473 120.6429 127.625 120.7514 111.6071 122.8476 109.1986 127.939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 3 3 4 4 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 17 17 18 18 7 7 8 8 8 8 19 19 1 1 10 10 11 11 20 20 2 2 9 9 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 10 10 10 10 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 6 15 8 12 8 12 15 17 18 15 17 18 7 12 7 12 13 19 13 19 2 16 2 16 2 16 1 14 1 14 14 20 14 20 13 21 13 21 12 21 12 21 5 6 5 6 -3.0977 178.201 42.5103 -138.0985 -137.3735 42.0177 94.1756 -28.6278 -141.8015 -85.5438 151.6528 38.4791 -1.4688 179.141 178.2493 -1.1409 -179.6232 0.8915 0.6472 -178.8381 -9.6329 168.8847 114.4868 -66.9957 -133.5044 45.0131 2.4645 -178.7076 -178.1335 0.6944 0.3208 -179.7295 179.8075 -0.2429 179.1186 -1.2386 0.2705 179.9133 -0.7795 179.5791 179.2708 -0.3706 -90.0305 91.3529 91.3358 -87.2808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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= 6328 NPrTT= 32738 LenC2= 5648 LenP2D= 18981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.20D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00355 0.00702 0.00902 0.01555 0.02021 0.02048 0.02100 0.02116 0.02128 0.02139 0.02154 0.02206 0.02519 0.03278 0.04547 0.05313 0.06002 0.09463 0.10334 0.13436 0.15455 0.15878 0.15998 0.16001 0.17050 0.22069 0.22228 0.23177 0.23553 0.23976 0.24554 0.25028 0.25069 0.25140 0.26418 0.27247 0.29339 0.30616 0.30648 0.31943 0.32341 0.33256 0.33975 0.34459 0.34570 0.34605 0.36994 0.42653 0.44183 0.45379 0.46216 0.47724 0.48254 0.49615 0.59111 0.74121 0.89084 0.99343 1.04052 RFO step: Lambda=-2.47094614D-08. 1 2 0.00068216 0.00000030 0.00000024 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.42077 2.35847 2.44951 2.42016 2.60861 1.88336 2.36675 2.80971 2.86405 2.69182 2.67211 2.89037 2.09424 2.08692 2.67573 2.66704 2.06916 2.66085 2.66410 2.06785 2.06605 2.92837 1.92296 2.17050 2.04451 2.06817 2.15130 2.07675 2.05485 1.99274 1.93763 1.93463 1.86181 1.88682 1.84255 2.08223 2.09175 2.10909 2.12011 2.07353 2.08954 2.13496 2.04559 2.10173 2.09829 2.09741 2.08745 2.08181 2.08657 2.11480 2.18390 2.12543 1.97386 2.17035 1.95758 2.15525 0.00295 -3.14028 0.83210 -2.29382 -2.31062 0.84664 1.19284 -0.91245 -2.95449 -1.92247 2.25543 0.21339 0.00887 3.13463 3.12449 -0.03294 3.14010 -0.00419 0.02334 -3.12095 -0.20785 2.93289 1.93915 -1.20329 -2.36963 0.77111 0.04899 -3.13947 -3.07668 0.01804 0.00143 3.13524 -3.13744 -0.00363 3.10455 -0.03280 0.00749 -3.12986 -0.01716 3.12012 3.13218 -0.01373 -0.16227 2.97770 2.98014 -0.16307 -0.00001 -0.00002 0.00003 -0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 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 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00007 0.00001 -0.00006 0.00003 0.00011 0.00001 -0.00006 0.00012 0.00006 0.00002 0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00005 0.00008 -0.00006 -0.00002 0.00000 0.00005 -0.00006 0.00004 -0.00001 -0.00004 0.00001 -0.00006 0.00005 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00005 0.00003 0.00002 -0.00005 0.00002 -0.00014 0.00025 -0.00020 -0.00007 -0.00017 -0.00004 0.00083 0.00073 0.00078 0.00060 0.00050 0.00055 -0.00004 -0.00017 0.00019 0.00006 0.00011 0.00012 -0.00011 -0.00010 0.00020 0.00013 0.00030 0.00023 0.00028 0.00020 -0.00004 -0.00013 0.00009 0.00000 0.00009 0.00004 0.00008 0.00003 -0.00011 -0.00005 -0.00002 0.00004 -0.00002 -0.00009 0.00002 -0.00004 -0.00086 -0.00048 -0.00079 -0.00041 0.00003 -0.00005 0.00006 -0.00009 -0.00011 -0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00010 -0.00003 -0.00001 0.00004 0.00003 -0.00005 0.00002 0.00005 0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00010 -0.00004 -0.00006 0.00002 -0.00002 0.00000 0.00001 -0.00006 0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00006 0.00002 -0.00007 0.00006 -0.00003 -0.00003 0.00007 -0.00005 -0.00032 -0.00033 -0.00037 -0.00038 -0.00005 -0.00006 -0.00007 -0.00001 -0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00007 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 0.00003 0.00008 -0.00006 0.00007 -0.00008 -0.00004 -0.00008 0.00003 0.00000 -0.00003 -0.00008 0.00010 0.00005 -0.00004 0.00000 -0.00001 0.00004 -0.00096 -0.00108 -0.00096 -0.00108 -0.00004 -0.00004 0.00000 -0.00005 0.00000 -0.00001 -0.00003 0.00009 0.00004 0.00006 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00006 0.00009 0.00000 0.00002 -0.00002 0.00011 -0.00010 -0.00001 0.00005 0.00006 -0.00009 0.00002 -0.00003 -0.00002 0.00010 -0.00010 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00007 -0.00003 -0.00004 0.00008 -0.00007 -0.00001 -0.00007 0.00020 -0.00052 -0.00040 -0.00053 -0.00042 0.00078 0.00067 0.00071 0.00058 0.00047 0.00051 -0.00003 -0.00014 0.00017 0.00005 0.00015 0.00009 -0.00004 -0.00011 0.00020 0.00013 0.00033 0.00026 0.00030 0.00023 0.00004 -0.00019 0.00016 -0.00008 0.00005 -0.00003 0.00011 0.00003 -0.00014 -0.00012 0.00008 0.00009 -0.00007 -0.00008 0.00001 0.00000 -0.00182 -0.00156 -0.00175 -0.00149 3.42073 2.35844 2.44951 2.42010 2.60861 1.88335 2.36672 2.80980 2.86409 2.69188 2.67211 2.89037 2.09420 2.08692 2.67575 2.66703 2.06916 2.66087 2.66410 2.06785 2.06605 2.92843 1.92305 2.17050 2.04453 2.06815 2.15141 2.07664 2.05485 1.99279 1.93769 1.93454 1.86183 1.88679 1.84253 2.08234 2.09165 2.10909 2.12012 2.07352 2.08953 2.13499 2.04557 2.10172 2.09828 2.09741 2.08746 2.08183 2.08655 2.11479 2.18396 2.12540 1.97382 2.17043 1.95751 2.15525 0.00289 -3.14008 0.83159 -2.29422 -2.31116 0.84622 1.19362 -0.91178 -2.95377 -1.92189 2.25590 0.21390 0.00884 3.13449 3.12466 -0.03288 3.14025 -0.00410 0.02330 -3.12106 -0.20765 2.93302 1.93948 -1.20303 -2.36933 0.77134 0.04903 -3.13966 -3.07653 0.01796 0.00148 3.13521 -3.13732 -0.00360 3.10441 -0.03293 0.00757 -3.12977 -0.01722 3.12004 3.13219 -0.01373 -0.16409 2.97614 2.97839 -0.16457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.002751 0.000682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.703235e-08 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 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 12 15 7 7 16 22 16 10 9 10 11 15 17 18 12 13 19 14 14 20 21 16 1.8102 1.2481 1.2962 1.2807 1.3804 0.9966 1.2524 1.4868 1.5156 1.4244 1.414 1.5295 1.1082 1.1043 1.4159 1.4113 1.095 1.4081 1.4098 1.0943 1.0933 1.5496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 3 3 4 9 9 10 8 8 8 15 15 17 7 7 8 8 8 13 1 1 10 11 11 14 12 12 13 2 2 9 5 5 6 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 22 4 10 10 10 11 11 15 17 18 17 18 18 8 12 12 13 19 19 10 14 14 14 20 20 13 21 21 9 16 16 6 15 15 110.1778 124.3606 117.1419 118.4974 123.2603 118.989 117.7344 114.1755 111.0178 110.8461 106.6738 108.1071 105.5701 119.3032 119.8485 120.8421 121.4734 118.8047 119.7216 122.3241 117.2039 120.4204 120.2233 120.1729 119.6023 119.279 119.5515 121.1691 125.128 121.7782 113.0938 124.352 112.1611 123.4869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 22 22 3 3 4 4 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 17 17 18 18 7 7 8 8 8 8 19 19 1 1 10 10 11 11 20 20 2 2 9 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 16 16 10 10 10 10 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 6 15 8 12 8 12 15 17 18 15 17 18 7 12 7 12 13 19 13 19 2 16 2 16 2 16 1 14 1 14 14 20 14 20 13 21 13 21 12 21 12 21 5 6 5 0.1692 -179.9247 47.6761 -131.426 -132.3889 48.509 68.3446 -52.2793 -169.2796 -110.1495 129.2266 12.2263 0.5082 179.6011 179.02 -1.8871 179.9144 -0.2401 1.3371 -178.8175 -11.9092 168.0422 111.1051 -68.9435 -135.7701 44.1813 2.8071 -179.8785 -176.281 1.0335 0.0822 179.636 -179.7619 -0.2081 177.8775 -1.8794 0.429 -179.3278 -0.983 178.7698 179.4605 -0.7866 -9.2973 170.6098 170.7495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.55299999999988 AuxInfo=1/0/N:13,11,14,9,8,12,15,10,16,1,7,2,5,6,3,4/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:22ClO1O1O1OO1NC3CC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;;s8;s7s8;s8;s1s10;s11;s12s13;s2s9;s5s6s15;s9;s9;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.837470 0.000000 4.031863 4.159317 0.000000 2.785417 4.311781 2.160762 0.000000 7.718119 3.086392 4.379520 5.521034 0.000000 8.401909 3.229130 5.619289 6.774643 2.252802 0.000000 3.002789 3.844522 1.223066 1.211848 4.887900 5.957383 0.000000 4.014761 2.857909 2.895434 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97469 1.00934 1.09355 0.92420 1.79316 1.79429 1.80131 0.22751 0.22724 0.22730 0.80852 0.82451 0.90661 0.70655 0.72588 0.92101 1.13249 0.85914 0.98227 0.84021 1.32850 0.94496 1.12186 0.39140 0.31649 0.19205 1.13260 0.85892 0.98177 0.91182 1.00599 1.29280 1.05137 0.27471 0.39534 0.27466 1.13264 0.85886 0.98783 0.90802 1.10154 1.23676 1.00184 0.32438 0.33919 0.23397 1.13233 0.85942 0.95374 0.86950 1.08382 1.12534 1.25487 0.29998 0.31293 0.49876 1.13248 0.85918 0.97871 0.83085 1.19560 1.18444 1.02271 0.32073 0.30732 0.34270 1.15948 0.83056 0.89638 0.57659 0.99013 1.02370 0.97395 0.21995 0.19682 0.11756 1.17435 0.81388 0.75789 0.36368 0.89959 0.92209 0.77593 -0.18467 -0.15534 0.16810 1.17416 0.81406 0.71691 0.76467 0.86458 0.96199 0.89988 0.07613 0.29975 0.15021 1.17428 0.81378 0.75701 0.36764 0.92338 0.79606 0.88207 -0.21908 0.01477 0.17165 1.17435 0.81402 0.75361 0.54112 0.93054 0.92167 0.78027 0.13655 0.08443 0.23586 1.17433 0.81382 0.74689 0.68356 0.87796 0.90278 0.82974 0.02185 0.06643 0.23859 1.17440 0.81409 0.75942 0.52337 0.91710 0.94910 0.74782 -0.01797 0.13918 0.20729 1.17435 0.81404 0.75340 0.52974 0.95132 0.89544 0.78374 0.14416 -0.01948 0.21228 1.17457 0.81383 0.79838 0.32574 0.91177 0.68522 0.89526 0.05888 0.14161 0.01981 1.17458 0.81379 0.81216 0.25953 0.92356 0.80742 0.74226 0.14167 0.07358 0.17426 0.48340 0.18733 0.49904 0.22147 0.51518 0.22853 0.51469 0.23985 0.51074 0.22191 0.46524 0.14580 -0.2712 -3.0295 -2.7692 4.1134 -85.2184 -100.1409 -103.1789 16.0666 -1.8827 0.9276 10.9610 -3.9615 -6.9995 16.0666 -1.8827 0.9276 102.8733 -36.2399 -30.3441 2.0398 36.7723 -8.1943 26.9974 2.8685 -13.3696 3.1390 -3407.2922 -1184.1338 -326.8561 479.0070 32.7670 207.9119 -42.8952 7.9960 -46.2595 -838.3453 -712.3789 -270.6264 -43.1228 18.4694 42.6928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.55299999999988 AuxInfo=1/0/N:13,11,14,9,8,12,15,10,16,1,7,2,5,6,3,4/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:22ClO1O1O1OO1NC3CC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;;s8;s7s8;s8;s1s10;s11;s12s13;s2s9;s5s6s15;s9;s9;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.498304 0.000000 4.157247 3.521006 0.000000 3.002901 3.356199 2.279092 0.000000 8.091556 2.742760 5.080415 5.607806 0.000000 8.157570 3.577893 4.886922 6.163115 2.329218 0.000000 3.133836 3.087965 1.296226 1.280693 5.257344 5.344593 0.000000 4.155391 2.901566 2.940496 3.536549 4.987021 4.349879 2.512545 0.000000 5.417121 2.468573 2.887742 4.032986 3.780856 2.870407 2.983533 1.515589 0.000000 2.832439 3.194087 2.376827 2.380733 5.607062 5.368762 1.486834 1.424449 2.587299 0.000000 4.617387 3.885044 4.300169 4.713504 5.891145 5.052117 3.793390 1.414019 2.524620 2.429653 0.000000 1.810194 4.331130 3.529564 2.966158 6.904637 6.705362 2.512200 2.470218 3.880089 1.415934 2.808932 0.000000 4.076388 4.856890 5.032189 5.034346 7.130768 6.450584 4.301306 2.464791 3.837113 2.814508 1.411336 2.431413 0.000000 2.754981 5.053038 4.726253 4.322270 7.581879 7.172715 3.807847 2.859271 4.374102 2.450820 2.445905 1.408063 1.409782 0.000000 5.933952 1.248051 3.318113 3.933945 2.433249 2.472158 3.271742 2.556389 1.529517 3.268680 3.558000 4.571755 4.778035 5.201216 0.000000 7.442336 2.448672 4.350982 5.250935 1.380418 1.252428 4.612987 3.925127 2.569067 4.754046 4.787034 6.090108 6.110698 6.674769 1.549625 0.000000 5.554733 3.087361 2.297247 4.013485 4.033340 2.975125 2.866007 2.174851 1.108222 2.870606 3.312062 4.217544 4.530264 4.897581 2.130792 2.846065 0.000000 6.289377 3.223631 3.893799 5.126186 4.012142 2.549808 4.058985 2.169753 1.104349 3.483481 2.613050 4.634989 4.020370 4.854329 2.146846 2.672238 1.762032 0.000000 5.712081 4.237809 5.016736 5.634546 5.828341 4.719507 4.673814 2.165727 2.701061 3.422350 1.094951 3.903864 2.173271 3.435234 3.708301 4.659271 3.554381 2.328229 0.000000 4.924619 5.747680 6.103611 6.104653 7.913210 7.129056 5.395547 3.452362 4.701947 3.908756 2.177546 3.422671 1.094260 2.170018 5.639042 6.878181 5.437870 4.689416 2.504192 0.000000 2.852275 6.037936 5.638176 5.030578 8.622801 8.260954 4.678072 3.952393 5.467275 3.437434 3.443595 2.167139 2.185928 1.093307 6.265546 7.750360 5.968383 5.925751 4.347156 2.516263 0.000000 9.050307 3.732829 5.860077 6.540757 0.996630 2.432902 6.157564 5.827250 4.519175 6.521152 6.680923 7.842090 7.968985 8.491375 3.309081 1.961612 4.682278 4.589772 6.510686 8.710960 9.544295 0.000000 0.8964112 0.2864537 0.2412392 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= 173 173 173 173 173 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 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= 6328 NPrTT= 32738 LenC2= 5627 LenP2D= 18861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.82D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1235.87246885960 -1235.24265936738 0.629809492219 -1233.99665184959 1.246007517792 -1236.06197868834 -2.065326838748 -1236.27682663789 -0.214847949554 -1236.22101190176 0.055814736137 -1236.32286076166 -0.101848859905 -1236.33580825984 -0.012947498182 -1236.33718690270 -0.001378642860 -1236.33736182987 -0.000174927164 -1236.33740150922 -0.000039679356 -1236.33740497108 -0.000003461863 -1236.33757260229 -0.000167631209 -1236.33757128380 0.000001318493 -1236.33757283888 -0.000001555081 -1236.33757315823 -0.000000319345 -1236.33757327541 -0.000000117182 -1236.33757331149 -0.000000036076 -1236.33757331412 -0.000000002631 -1236.33757331422 -0.000000000103 -1236.33757331428 -0.000000000061 -1236.33757331422 0.000000000061 -1236.33757331 22 1.232995765734e+03 -5.280008623848e+03 1.626447711649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06690866e-01 -1.19188772e+00 -1.08948469e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.041471971 0.029041533 0.008719335 -0.027918895 -0.011351424 0.078794288 0.057930445 0.036754645 -0.068969920 -0.033986975 0.051785218 0.077998988 0.005234415 0.029986662 0.004222457 0.036186134 -0.061142148 -0.018086824 -0.014324957 -0.072273588 -0.008827153 0.004074817 0.006315957 -0.007272510 0.000061278 0.009769780 -0.021250444 -0.001728746 -0.015701547 0.000443648 0.003779022 -0.004141924 0.000032092 0.019066087 -0.012945623 -0.003254017 -0.003539356 -0.011813896 -0.000096403 -0.005765959 -0.005676702 0.000522469 0.038610282 0.007863597 -0.071990710 -0.033405386 0.036853336 0.013557491 -0.000134308 -0.010726715 0.008310883 0.000169136 -0.000151286 0.007912491 0.002495893 -0.000268304 -0.000902800 -0.000735006 -0.000863786 -0.000099563 -0.001213459 0.001233932 0.000006833 -0.003382493 -0.002547716 0.000229370 0.078794288 0.028158911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1236.37100271181 -1236.37104435415 -0.000041642340 -1236.37104420522 0.000000148931 -1236.37104435562 -0.000000150398 -1236.37104431788 0.000000037739 -1236.37104477395 -0.000000456071 -1236.37104479371 -0.000000019759 -1236.37104479393 -0.000000000217 -1236.37104479393 0.000000000004 -1236.37104479394 -0.000000000015 -1236.37104479 10 1.231734336910e+03 -5.254734666576e+03 1.614835749563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97501 1.00972 1.09550 0.92606 1.79226 1.79350 1.80133 0.22798 0.22775 0.22760 0.79182 0.80875 0.90322 0.73948 0.75841 0.93609 1.13260 0.85904 0.98660 0.86591 1.31959 0.93939 1.09031 0.39205 0.31331 0.22344 1.13277 0.85881 0.99119 0.93461 1.00568 1.27575 1.00171 0.31842 0.41404 0.26983 1.13280 0.85874 0.99785 0.93227 1.08597 1.21677 0.97038 0.35460 0.35889 0.23535 1.13238 0.85933 0.95989 0.88401 1.03120 1.22544 1.18495 0.22935 0.46267 0.39699 1.13257 0.85911 0.98096 0.85509 1.27497 1.02481 1.06486 0.39578 0.35226 0.26478 1.15966 0.83050 0.89016 0.66961 0.96972 0.99511 0.94424 0.26439 0.18587 0.08804 1.17439 0.81391 0.75793 0.37965 0.89075 0.91295 0.77706 -0.15369 -0.15516 0.15195 1.17417 0.81411 0.71880 0.74653 0.85900 0.95552 0.90518 0.08547 0.28663 0.14420 1.17433 0.81381 0.75908 0.38316 0.91271 0.78972 0.87827 -0.23273 -0.02531 0.15479 1.17439 0.81404 0.75433 0.55383 0.91961 0.91693 0.77918 0.14540 0.11457 0.24355 1.17445 0.81386 0.74117 0.72848 0.85593 0.87030 0.81858 0.00701 0.06356 0.23027 1.17442 0.81412 0.75936 0.52743 0.90497 0.94283 0.75378 0.00312 0.13300 0.20397 1.17438 0.81407 0.75485 0.53943 0.94645 0.88837 0.78124 0.15125 -0.03175 0.21307 1.17468 0.81384 0.79855 0.37822 0.89360 0.68811 0.86270 0.05626 0.14125 0.03924 1.17467 0.81391 0.81059 0.26585 0.89779 0.73711 0.79813 0.13651 0.15133 0.08539 0.49360 0.19173 0.50320 0.21601 0.51433 0.23664 0.51338 0.24108 0.50964 0.22135 0.46959 0.13709 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 Cl O O O O O N C C C C C C C C C H H H H H H 0.017683 -0.122224 -0.202818 -0.143609 -0.366207 -0.205199 0.002703 0.450265 -0.689599 0.392165 -0.415824 -0.303602 -0.216999 -0.231352 0.153540 0.128723 0.314668 0.280785 0.249029 0.245537 0.269015 0.393322 0.00000 2.39758751e-01 -2.03581633e+00 -6.32666637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6094 -5.1745 -1.6081 5.4528 -79.1350 -96.3979 -107.1879 9.3524 3.6974 -1.5417 15.1053 -2.1576 -12.9477 9.3524 3.6974 -1.5417 147.0061 -61.9120 -23.7795 13.8165 -3.6092 27.0611 15.0969 -8.5699 -11.2157 -2.8802 -3150.2566 -1088.8570 -422.5695 212.8255 238.9435 75.1177 -82.9602 53.5855 -107.0434 -777.0400 -785.1524 -274.5862 -64.7665 26.6906 3.1800 0 -1236.3710448 5.374E-9 1.779E-5 11.2304296,-1.6041585,-9.6262712,6.9533061,2.7489441,-1.1462469 C01 [X(C9H6Cl1N1O5)] 0.2397588 -2.0358163 -0.6326666 @ 0.000003927 -0.000006997 0.000002776 0.000017762 -0.000010491 -0.000019601 0.000015197 0.000009831 -0.000014239 0.000003683 -0.000028900 -0.000037457 -0.000002379 0.000003683 -0.000016391 -0.000022025 0.000018552 0.000007073 -0.000042143 0.000045051 0.000068459 0.000004087 -0.000017108 0.000013389 0.000015551 0.000005519 -0.000026320 -0.000012569 -0.000011777 0.000003722 -0.000000371 -0.000003225 -0.000006900 0.000002168 0.000017614 0.000022704 0.000004313 -0.000004146 0.000002333 -0.000001389 -0.000009507 -0.000005885 -0.000030010 0.000019946 0.000014194 0.000045896 -0.000026684 -0.000006355 0.000002771 -0.000007571 0.000007706 -0.000007522 0.000002342 -0.000002418 0.000001124 0.000000723 -0.000006861 0.000003742 -0.000003158 -0.000001741 0.000002297 -0.000003127 0.000002307 -0.000004107 0.000009430 -0.000000494 237.55299999999988 AuxInfo=1/0/N:13,11,14,9,8,12,15,10,16,1,7,2,5,6,3,4/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:22ClO1O1O1OO1NC3CC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;;s8;s7s8;s8;s1s10;s11;s12s13;s2s9;s5s6s15;s9;s9;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000284205 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H6ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.55299999999988 0 1 AuxInfo=1/0/N:13,11,14,9,8,12,15,10,16,1,7,2,5,6,3,4/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:22ClO1O1O1OO1NC3CC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;;s8;s7s8;s8;s1s10;s11;s12s13;s2s9;s5s6s15;s9;s9;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25764.inp" -scrdir="/scratch/" chk=000284205-Freq.chk nprocshared=4 mem=3GB #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 000284205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000120 0.000043 0.089886 0.024132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.266068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1171.7935107301 180 420 180 62 62 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 0 237.55299999999988 AuxInfo=1/0/N:13,11,14,9,8,12,15,10,16,1,7,2,5,6,3,4/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:22ClO1O1O1OO1NC3CC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;;s8;s7s8;s8;s1s10;s11;s12s13;s2s9;s5s6s15;s9;s9;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.498304 0.000000 4.157247 3.521007 0.000000 3.002901 3.356199 2.279092 0.000000 8.091556 2.742759 5.080415 5.607806 0.000000 8.157570 3.577894 4.886922 6.163114 2.329218 0.000000 3.133835 3.087965 1.296227 1.280692 5.257345 5.344593 0.000000 4.155391 2.901567 2.940496 3.536550 4.987021 4.349879 2.512546 0.000000 5.417121 2.468573 2.887743 4.032987 3.780856 2.870406 2.983534 1.515589 0.000000 2.832439 3.194086 2.376827 2.380733 5.607061 5.368762 1.486834 1.424449 2.587299 0.000000 4.617387 3.885044 4.300169 4.713504 5.891145 5.052118 3.793391 1.414020 2.524620 2.429653 0.000000 1.810194 4.331130 3.529565 2.966158 6.904637 6.705363 2.512201 2.470219 3.880090 1.415935 2.808932 0.000000 4.076388 4.856890 5.032190 5.034346 7.130768 6.450584 4.301306 2.464791 3.837113 2.814508 1.411336 2.431413 0.000000 2.754980 5.053038 4.726253 4.322270 7.581879 7.172715 3.807847 2.859271 4.374103 2.450820 2.445905 1.408063 1.409783 0.000000 5.933952 1.248051 3.318114 3.933946 2.433249 2.472158 3.271743 2.556389 1.529518 3.268680 3.558000 4.571755 4.778035 5.201216 0.000000 7.442335 2.448671 4.350982 5.250935 1.380418 1.252429 4.612988 3.925127 2.569067 4.754046 4.787034 6.090109 6.110697 6.674769 1.549624 0.000000 5.554732 3.087360 2.297248 4.013485 4.033340 2.975125 2.866007 2.174851 1.108222 2.870606 3.312062 4.217544 4.530264 4.897580 2.130792 2.846065 0.000000 6.289376 3.223632 3.893800 5.126186 4.012142 2.549809 4.058985 2.169752 1.104349 3.483480 2.613049 4.634989 4.020369 4.854329 2.146846 2.672239 1.762032 0.000000 5.712081 4.237809 5.016737 5.634546 5.828341 4.719506 4.673814 2.165727 2.701060 3.422350 1.094951 3.903864 2.173271 3.435235 3.708300 4.659271 3.554380 2.328228 0.000000 4.924618 5.747680 6.103611 6.104653 7.913210 7.129056 5.395547 3.452362 4.701947 3.908756 2.177546 3.422671 1.094260 2.170018 5.639043 6.878181 5.437870 4.689416 2.504193 0.000000 2.852275 6.037936 5.638176 5.030578 8.622801 8.260954 4.678072 3.952393 5.467275 3.437434 3.443595 2.167138 2.185928 1.093307 6.265546 7.750359 5.968383 5.925751 4.347156 2.516263 0.000000 9.050307 3.732829 5.860077 6.540757 0.996630 2.432902 6.157565 5.827250 4.519175 6.521152 6.680923 7.842090 7.968984 8.491376 3.309081 1.961612 4.682278 4.589772 6.510686 8.710960 9.544295 0.000000 C9H6ClNO5 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 0 237.55299999999988 AuxInfo=1/0/N:13,11,14,9,8,12,15,10,16,1,7,2,5,6,3,4/E:(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:22ClO1O1O1OO1NC3CC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s4;;s8;s7s8;s8;s1s10;s11;s12s13;s2s9;s5s6s15;s9;s9;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8964111 0.2864537 0.2412392 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= 6328 NPrTT= 32738 LenC2= 5627 LenP2D= 18861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.82D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1235.88905462899 -1235.22173162957 0.667322999424 -1234.24552478049 0.976206849080 -1235.97399774691 -1.728472966420 -1236.19447501337 -0.220477266466 -1236.07827342008 0.116201593293 -1236.32364455306 -0.245371132981 -1236.36652301370 -0.042878460637 -1236.36960268570 -0.003079672002 -1236.37057233085 -0.000969645154 -1236.37080624894 -0.000233918085 -1236.37089948542 -0.000093236485 -1236.37090864206 -0.000009156640 -1236.37100747608 -0.000098834016 -1236.37100504990 0.000002426182 -1236.37100751075 -0.000002460850 -1236.37100780474 -0.000000293993 -1236.37100791265 -0.000000107914 -1236.37100793974 -0.000000027083 -1236.37100794217 -0.000000002432 -1236.37100794239 -0.000000000219 -1236.37100794241 -0.000000000023 -1236.37100794241 0.000000000003 -1236.37100794 23 1.231734445933e+03 -5.254734880917e+03 1.614835916312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 402653184 MDV= 269844744 LenX= 269844744 LenY= 269811903 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= 16290 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661788. 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= 16290 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= 1.06D-14 1.45D-09 XBig12= 3.42D+02 5.81D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.06D-14 1.45D-09 XBig12= 1.74D+02 2.54D+00. 66 vectors produced by pass 2 Test12= 1.06D-14 1.45D-09 XBig12= 7.66D-01 8.96D-02. 66 vectors produced by pass 3 Test12= 1.06D-14 1.45D-09 XBig12= 1.02D-03 3.92D-03. 62 vectors produced by pass 4 Test12= 1.06D-14 1.45D-09 XBig12= 3.05D-07 5.51D-05. 20 vectors produced by pass 5 Test12= 1.06D-14 1.45D-09 XBig12= 3.25D-11 8.46D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.45D-09 XBig12= 6.87D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 349 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.348 1.923 139.667 17.103 5.527 83.165 289.650 28.565 304.107 80.626 44.237 220.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1048S 2018-03-30T04:49:24.000+02:00 -100.72770 -18.84478 -18.81712 -18.81333 -18.80641 -18.80589 -14.22489 -10.07155 -10.03862 -10.00546 -9.99755 -9.97098 -9.95077 -9.95040 -9.94655 -9.94521 -9.20658 -7.03292 -7.01854 -7.01769 -1.12486 -1.05557 -1.00209 -0.97483 -0.96885 -0.85138 -0.79993 -0.76032 -0.74259 -0.69558 -0.66065 -0.64406 -0.58681 -0.56543 -0.54060 -0.50277 -0.49448 -0.46973 -0.46470 -0.46252 -0.45045 -0.44695 -0.43925 -0.42846 -0.41620 -0.40996 -0.39568 -0.37780 -0.37040 -0.36546 -0.35453 -0.34863 -0.31555 -0.30960 -0.29788 -0.29020 -0.27652 -0.27592 -0.26434 -0.25309 -0.24429 -0.23561 -0.14667 -0.14578 -0.07958 -0.07466 -0.04439 -0.03073 0.01201 0.05124 0.05588 0.08452 0.09014 0.10666 0.11344 0.12400 0.12924 0.14056 0.14332 0.15899 0.17265 0.19405 0.19988 0.21410 0.22391 0.23415 0.24013 0.24507 0.25098 0.26660 0.28292 0.30140 0.30292 0.31562 0.31772 0.33972 0.34147 0.34427 0.35478 0.36184 0.36707 0.38036 0.38753 0.40352 0.40988 0.43098 0.43600 0.45290 0.46689 0.48530 0.48785 0.50188 0.50347 0.52228 0.53720 0.56734 0.56881 0.58230 0.59143 0.59363 0.61253 0.62607 0.64372 0.65050 0.67077 0.68483 0.70304 0.70425 0.72433 0.74077 0.76326 0.77355 0.79050 0.80048 0.82001 0.82877 0.85166 0.86547 0.88285 0.91349 0.91865 0.92918 0.96686 0.97732 1.00886 1.01982 1.04030 1.07520 1.12542 1.15091 1.16942 1.21634 1.31782 1.39038 1.42627 1.54536 1.59601 1.61783 1.68263 1.70412 5.86060 5.88802 5.90367 8.80964 22.22744 22.35612 22.49241 22.51285 22.54411 22.61209 22.63596 22.64870 22.74446 31.32153 41.42049 41.45377 41.48204 41.50489 41.52422 217.71396 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 Cl O O O O O N C C C C C C C C C H H H H H H 0.017691 -0.122236 -0.202812 -0.143619 -0.366212 -0.205205 0.002648 0.450223 -0.689540 0.392236 -0.415779 -0.303599 -0.217011 -0.231407 0.153566 0.128756 0.314659 0.280764 0.249011 0.245532 0.269018 0.393316 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 Cl O O O O O N C C C C C C C C C 0.017691 -0.122236 -0.202812 -0.143619 0.027104 -0.205205 0.002648 0.450223 -0.094117 0.392236 -0.166769 -0.303599 0.028521 0.037611 0.153566 0.128756 0.00000 3.29030526e-01 2.11722460e+00 1.08549368e-01 1.64347867e+02 1.92276724e+00 1.39666942e+02 1.71030728e+01 5.52655122e+00 8.31653058e+01 -5.7730 -0.0009 0.0008 0.0017 0.4648 4.6981 20.4730 29.1198 46.6990 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4380 29.0898 46.6959 49.1839 81.1352 100.8775 174.1492 190.6059 196.3445 236.3030 269.8496 315.6308 353.8137 357.0123 367.4410 418.6138 440.1128 487.6460 521.5568 559.3721 573.3202 607.7469 639.1013 662.3789 679.2456 692.7610 740.7318 778.2252 788.9562 821.5051 872.3466 909.4139 928.5175 983.3741 995.1655 1051.4294 1094.5334 1109.3162 1149.4063 1179.8469 1194.8189 1222.4015 1250.5936 1305.7664 1333.4719 1371.5520 1378.4532 1417.8141 1426.5028 1451.0408 1572.8401 1597.8477 1622.4366 1648.2303 2995.2293 3060.5217 3144.8705 3163.1779 3181.9101 3507.6260 8.7608 9.8786 13.0885 10.1986 15.6051 7.0857 10.5044 10.7607 7.4180 6.3742 5.6378 8.3694 6.0927 6.5590 2.5343 7.0187 6.0247 8.5587 5.0620 4.5492 5.4022 1.4426 4.2611 4.6044 3.3431 8.5694 8.3363 1.4460 8.4294 3.8447 4.2870 1.7480 2.1938 1.3528 4.5089 4.4926 2.2275 2.3587 1.7530 1.1669 1.5998 9.8421 1.5632 2.1234 2.2409 9.3194 5.1522 2.6860 1.2303 2.7706 6.6822 7.2651 10.6500 10.0236 1.0642 1.0934 1.0882 1.0927 1.0989 1.0644 0.0022 0.0049 0.0168 0.0145 0.0605 0.0425 0.1877 0.2303 0.1685 0.2097 0.2419 0.4913 0.4494 0.4926 0.2016 0.7247 0.6876 1.1991 0.8113 0.8387 1.0462 0.3139 1.0254 1.1903 0.9088 2.4231 2.6949 0.5160 3.0914 1.5287 1.9221 0.8518 1.1143 0.7708 2.6310 2.9262 1.5723 1.7101 1.3645 0.9571 1.3457 8.6649 1.4405 2.1331 2.3477 10.3291 5.7680 3.1812 1.4751 3.4370 9.7396 10.9286 16.5171 16.0439 5.6253 6.0342 6.3409 6.4419 6.5554 7.7158 0.6220 1.8264 1.2073 2.9324 0.4707 0.2348 1.6990 2.0473 0.5697 1.0234 7.5968 5.1276 4.2413 1.1476 7.8032 4.3280 4.7399 7.3710 12.7267 7.0706 52.5440 89.6720 45.0807 47.3915 36.0692 18.6819 1.5446 51.4641 18.3176 6.1605 14.8623 5.4785 4.6496 0.7698 264.2207 2.0467 58.7991 3.9430 1.7148 1.9163 10.4505 152.8082 10.2290 47.3185 14.1622 6.6984 132.7560 13.0173 22.9165 44.1905 40.1622 22.7005 181.1316 67.0513 21.2724 0.7097 3.5009 6.6515 5.1496 47.4979 17 8 8 8 8 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