Gaussian 09 GINC-KIMIK2022 CBGUSER 000281517 EM64L-G09RevD.01 23-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 130.0804 0 1 AuxInfo=1/0/N:9,6,5,10,7,4,8,3,2,1/CRV:4.2,7.3,8.1,9.1/rA:19OO1N1CCCCC3CC2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s2s4;s6;s3s9;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1692.inp" -scrdir="/scratch/" chk=000281517.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 9 9 9 7 8 8 10 5 6 8 11 7 12 13 9 14 15 16 17 10 18 19 1.4595 1.387 1.1994 1.1552 1.5385 1.5315 1.5309 1.1189 1.5368 1.104 1.1057 1.536 1.1099 1.1142 1.1021 1.1021 1.4538 1.1155 1.1164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 8 4 4 4 7 7 12 4 4 4 9 9 14 1 1 1 5 5 16 1 1 2 6 6 6 10 10 18 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 6 8 11 8 11 11 7 12 13 12 13 13 9 14 15 14 15 15 5 16 17 16 17 17 2 4 4 10 18 19 18 19 19 111.1295 114.4679 104.6968 110.2607 110.0141 109.6233 107.4703 105.7617 111.3969 111.6901 111.3064 110.8987 105.8927 111.4695 110.4743 109.4229 110.3028 109.7567 105.225 107.5678 104.94 105.1894 113.9294 113.861 110.5151 119.1093 110.5712 130.3154 111.1184 110.5818 110.3162 109.4977 109.532 105.6458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 3 3 10 10 9 9 14 14 -1 -2 180.198 estimate D2E/DX2|estimate D2E/DX2 179.7171 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 8 8 8 7 7 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 6 6 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 16 17 2 4 7 12 13 7 12 13 7 12 13 9 14 15 9 14 15 9 14 15 1 2 1 2 1 2 1 16 17 1 16 17 1 16 17 10 18 19 10 18 19 10 18 19 -2.4234 -124.0793 119.2869 179.6661 -0.9958 -125.6724 113.257 -4.9312 -5.1355 -126.2061 115.6057 110.1832 -10.8874 -129.0756 -74.4856 48.5282 163.9251 167.9721 -69.0141 46.3828 49.9976 173.0114 -71.5917 3.9415 -176.817 127.3944 -53.364 -113.308 65.9335 4.7515 120.6222 -111.3878 125.8807 -118.2486 9.7415 -116.5031 -0.6324 127.3576 175.4472 53.6286 -62.8726 52.3355 -69.4831 174.0158 -63.1574 175.024 58.5228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2932 LenP2D= 10636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.00D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00285 0.00348 0.00695 0.02330 0.03372 0.03609 0.04051 0.04332 0.04335 0.04621 0.05112 0.05195 0.05606 0.05817 0.05869 0.06805 0.06891 0.07939 0.08102 0.08408 0.11312 0.11548 0.12046 0.14364 0.16004 0.16223 0.20094 0.21780 0.23222 0.24139 0.24971 0.26843 0.28293 0.28975 0.29364 0.31269 0.31694 0.31946 0.32010 0.32126 0.32635 0.33057 0.33318 0.33422 0.33468 0.36851 0.37476 0.44453 0.92245 1.25598 RFO step: Lambda=-1.39222586D-06. 1 2 3 0.00219928 0.00000364 0.00000000 0.00003561 0.00003550 0.00003550 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.82735 2.66662 2.34374 2.25497 2.92811 2.91328 2.91873 2.09980 2.92497 2.08326 2.08973 2.93494 2.08985 2.08750 2.07897 2.08757 2.78395 2.09226 2.09351 1.91022 2.03238 1.80748 1.91960 1.94023 1.90189 1.85296 1.80046 1.98511 1.91514 1.94789 1.92294 1.89114 1.94668 1.91469 1.90150 1.91460 1.91866 1.86591 1.83945 1.86237 1.87659 1.99397 1.96510 1.91800 2.13485 1.91182 2.23651 1.96629 1.92717 1.91856 1.88981 1.89256 1.86631 3.13276 3.14437 -0.34446 -2.47072 1.75544 -3.11340 0.03119 -2.61436 1.55596 -0.56540 -0.47925 -2.59211 1.56971 1.49488 -0.61798 -2.73934 -1.20570 0.91927 2.95636 3.01349 -1.14472 0.89238 0.97725 3.10222 -1.14387 0.29159 -2.84678 2.48688 -0.65149 -1.73033 1.41449 0.50856 2.54724 -1.53209 2.64653 -1.59798 0.60587 -1.53490 0.50378 2.70764 3.13665 1.02126 -1.03373 1.01163 -1.10376 3.12443 -1.03540 3.13240 1.07741 -0.00009 0.00040 -0.00053 -0.00035 -0.00005 0.00007 0.00013 -0.00001 -0.00003 0.00003 -0.00006 0.00009 -0.00005 0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00010 -0.00002 0.00002 0.00005 0.00008 -0.00004 -0.00008 -0.00003 0.00007 0.00000 0.00007 -0.00002 0.00002 -0.00002 -0.00004 -0.00002 0.00002 -0.00004 0.00004 0.00003 -0.00002 -0.00003 0.00000 -0.00013 0.00013 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00006 -0.00003 0.00001 -0.00002 0.00002 0.00008 0.00000 -0.00004 -0.00003 0.00005 -0.00003 -0.00003 0.00006 -0.00001 0.00000 0.00008 0.00004 0.00005 0.00003 0.00002 0.00002 0.00000 -0.00005 -0.00004 -0.00006 0.00000 -0.00009 0.00003 -0.00006 0.00008 -0.00001 0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00005 0.00004 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00005 -0.00006 0.00002 -0.00051 -0.00036 -0.00027 -0.00023 0.00049 0.00016 -0.00052 0.00017 0.00012 -0.00016 0.00006 0.00015 -0.00006 0.00007 -0.00019 0.00002 0.00003 -0.00021 0.00008 -0.00056 -0.00119 0.00080 0.00040 0.00049 -0.00023 0.00058 -0.00065 0.00081 0.00002 -0.00051 0.00055 -0.00009 0.00025 0.00004 0.00003 -0.00083 -0.00048 -0.00013 -0.00015 0.00079 -0.00023 0.00012 -0.00019 -0.00023 0.00041 0.00008 -0.00010 0.00001 0.00033 0.00015 -0.00049 -0.00081 -0.00060 -0.00345 -0.00406 -0.00405 0.00318 0.00150 -0.00373 -0.00489 -0.00415 -0.00309 -0.00424 -0.00350 -0.00333 -0.00448 -0.00375 -0.00070 -0.00035 -0.00126 -0.00064 -0.00028 -0.00119 -0.00191 -0.00156 -0.00247 0.00105 -0.00077 0.00125 -0.00057 0.00243 0.00062 0.00402 0.00399 0.00462 0.00501 0.00498 0.00561 0.00490 0.00487 0.00550 0.00001 -0.00040 0.00026 -0.00026 -0.00067 -0.00001 0.00071 0.00030 0.00096 -0.00024 0.00116 -0.00035 0.00001 0.00012 0.00000 0.00016 -0.00012 -0.00022 -0.00006 -0.00017 0.00033 -0.00012 0.00001 0.00002 0.00017 -0.00002 0.00006 0.00000 -0.00008 0.00003 0.00035 -0.00049 -0.00035 0.00008 0.00043 -0.00004 -0.00069 -0.00019 -0.00051 0.00137 0.00013 0.00011 0.00001 0.00035 -0.00026 -0.00018 -0.00003 0.00017 0.00014 0.00069 -0.00023 -0.00004 -0.00061 0.00016 -0.00042 0.00026 -0.00001 -0.00004 -0.00003 -0.00006 0.00019 -0.00006 -0.00005 0.00014 -0.00105 -0.00094 -0.00066 0.00102 0.00131 0.00053 0.00155 0.00200 0.00036 0.00138 0.00183 0.00082 0.00184 0.00229 0.00190 0.00166 0.00182 0.00169 0.00144 0.00161 0.00133 0.00108 0.00124 -0.00107 -0.00076 -0.00101 -0.00070 -0.00085 -0.00054 0.00036 0.00052 -0.00056 -0.00077 -0.00061 -0.00169 -0.00002 0.00014 -0.00094 -0.00242 -0.00232 -0.00221 -0.00233 -0.00223 -0.00211 -0.00203 -0.00192 -0.00181 -0.00029 0.00121 -0.00086 -0.00035 -0.00017 -0.00022 0.00067 0.00004 -0.00077 0.00011 -0.00004 0.00017 -0.00005 0.00016 -0.00004 0.00024 -0.00022 0.00007 0.00003 -0.00041 0.00015 -0.00029 -0.00169 0.00049 0.00046 0.00091 -0.00045 -0.00006 -0.00079 0.00037 0.00141 -0.00041 0.00066 -0.00008 0.00060 -0.00022 -0.00015 -0.00087 -0.00047 0.00007 0.00060 0.00060 -0.00025 -0.00051 0.00001 -0.00072 0.00071 0.00007 -0.00014 -0.00002 0.00028 0.00034 -0.00055 -0.00086 -0.00047 -0.00448 -0.00497 -0.00472 0.00418 0.00279 -0.00320 -0.00332 -0.00217 -0.00270 -0.00282 -0.00167 -0.00251 -0.00263 -0.00148 0.00119 0.00129 0.00054 0.00108 0.00118 0.00044 -0.00059 -0.00049 -0.00123 -0.00006 -0.00155 0.00023 -0.00127 0.00159 0.00009 0.00438 0.00449 0.00408 0.00422 0.00433 0.00392 0.00490 0.00501 0.00460 -0.00241 -0.00272 -0.00194 -0.00259 -0.00290 -0.00213 -0.00132 -0.00163 -0.00085 2.82706 2.66783 2.34288 2.25462 2.92794 2.91306 2.91940 2.09985 2.92420 2.08337 2.08968 2.93512 2.08980 2.08766 2.07893 2.08781 2.78374 2.09233 2.09354 1.90981 2.03254 1.80719 1.91792 1.94072 1.90235 1.85386 1.80000 1.98505 1.91435 1.94826 1.92435 1.89073 1.94734 1.91461 1.90210 1.91438 1.91851 1.86504 1.83898 1.86244 1.87718 1.99457 1.96485 1.91749 2.13486 1.91111 2.23722 1.96636 1.92703 1.91854 1.89009 1.89290 1.86577 3.13190 3.14390 -0.34894 -2.47569 1.75072 -3.10922 0.03398 -2.61756 1.55264 -0.56757 -0.48195 -2.59493 1.56804 1.49237 -0.62061 -2.74082 -1.20452 0.92055 2.95691 3.01457 -1.14354 0.89281 0.97666 3.10173 -1.14510 0.29153 -2.84833 2.48710 -0.65276 -1.72874 1.41458 0.51294 2.55173 -1.52802 2.65075 -1.59365 0.60979 -1.53000 0.50879 2.71224 3.13424 1.01855 -1.03567 1.00903 -1.10666 3.12231 -1.03672 3.13077 1.07655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000535 0.000087 0.006970 0.002199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.959624e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 9 9 9 7 8 8 10 5 6 8 11 7 12 13 9 14 15 16 17 10 18 19 1.4962 1.4111 1.2403 1.1933 1.5495 1.5416 1.5445 1.1112 1.5478 1.1024 1.1058 1.5531 1.1059 1.1047 1.1001 1.1047 1.4732 1.1072 1.1078 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-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 = -0.0001|-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 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 7 5 5 5 6 6 8 4 4 4 7 7 12 4 4 4 9 9 14 1 1 1 5 5 16 1 1 2 6 6 6 10 10 18 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 6 8 11 8 11 11 7 12 13 12 13 13 9 14 15 14 15 15 5 16 17 16 17 17 2 4 4 10 18 19 18 19 19 109.4473 116.4471 103.5607 109.9851 111.1669 108.97 106.1666 103.1586 113.7384 109.7297 111.6058 110.1764 108.3545 111.5365 109.7037 108.948 109.6986 109.9313 106.9087 105.393 106.7059 107.5205 114.2461 112.5922 109.8934 122.318 109.5394 128.1423 112.6603 110.4187 109.9256 108.278 108.4356 106.932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 3 10 9 14 -1 179.4941 -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 8 8 8 7 7 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 6 6 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 5 16 17 2 4 7 12 13 7 12 13 7 12 13 9 14 15 9 14 15 9 14 15 1 2 1 2 1 2 1 16 17 1 16 17 1 16 17 10 18 19 10 18 19 10 18 -19.7363 -141.5619 100.5792 -178.3848 1.7873 -149.7917 89.1501 -32.3951 -27.4588 -148.5171 89.9377 85.6506 -35.4077 -156.9529 -69.0817 52.6701 169.3872 172.6605 -65.5877 51.1294 55.9923 177.7441 -65.5388 16.7069 -163.1082 142.4876 -37.3275 -99.1405 81.0445 29.1384 145.946 -87.7824 151.6348 -91.5576 34.714 -87.9431 28.8645 155.1361 179.7169 58.514 -59.2283 57.9621 -63.2408 179.0169 -59.324 179.4732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-0.06692 -0.40842 0.11183 0.25975 0.09015 0.05788 -0.24995 -0.32226 0.23416 -0.10417 -0.11638 0.57777 0.95242 -1.19136 -1.58159 -0.30369 -0.49054 0.57161 0.85069 -0.26072 0.22639 -0.09142 -1.26718 -0.14280 -0.54081 -0.25193 -0.19329 -0.15083 0.95121 -0.18989 -0.76164 1.36945 0.30323 0.92890 0.26414 0.24091 -0.35911 -1.25233 -0.37212 1.63229 -0.43681 -1.05954 1.46970 1.00449 -0.21293 -0.03059 -0.34155 -0.26994 0.09977 -0.06538 0.10450 0.08231 0.04750 0.03883 0.04060 -0.05882 -0.03143 -0.01525 -0.01355 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13241 0.85925 0.95861 0.86894 1.17271 1.01960 1.23319 0.34718 0.18052 0.41877 1.13246 0.85919 0.97729 0.82698 1.27056 1.08361 1.05533 0.42532 0.18526 0.35626 1.16035 0.82966 0.94800 0.72647 1.00880 0.84760 0.89024 0.16700 0.20561 0.19645 1.17426 0.81412 0.72520 0.58851 0.87769 0.85498 0.91680 0.06398 0.01184 0.18571 1.17424 0.81426 0.72448 0.62504 0.86947 0.89511 0.92223 0.10051 0.14172 0.21798 1.17428 0.81422 0.72587 0.63724 0.83144 0.91877 0.91308 0.03774 0.19486 0.18807 1.17439 0.81419 0.74963 0.60833 0.91839 0.70290 0.97755 0.10887 0.04793 0.21064 1.17458 0.81386 0.80570 0.23008 0.83475 0.89049 0.74873 0.13793 0.05511 0.13859 1.17422 0.81424 0.72524 0.64329 0.85163 0.92979 0.91939 0.05532 0.16071 0.15670 1.17459 0.81373 0.78322 0.30149 0.91011 0.80563 0.83145 0.14944 0.20302 0.19316 0.50667 0.23549 0.51404 0.23963 0.51295 0.24829 0.50995 0.25419 0.50622 0.22705 0.51556 0.25012 0.51589 0.25158 0.50321 0.24371 0.50104 0.24806 -1.5369 -5.4839 1.6372 5.9258 -84.6578 -61.7636 -56.5166 7.1150 7.3550 -0.7991 -17.0118 5.8824 11.1294 7.1150 7.3550 -0.7991 -83.8785 -8.3291 0.2473 8.8395 -31.0071 29.3016 -5.8357 0.7470 -4.6838 2.9478 -2450.8355 -445.4255 -146.4235 2.1050 173.5269 20.7111 -27.8953 63.6455 -14.9428 -391.2030 -358.1698 -94.9268 3.4979 24.1563 -1.5076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,6,5,10,7,4,8,3,2,1/CRV:4.2,7.3,8.1,9.1/rA:19OO1N1CCCCC3CC2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s2s4;s6;s3s9;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.323961 0.000000 7.207017 6.274282 0.000000 2.415515 2.507990 5.003732 0.000000 2.421507 3.630653 5.702967 1.549490 0.000000 3.672793 3.001477 3.561243 1.541643 2.627803 0.000000 1.496170 3.558372 7.144288 2.426650 1.547825 3.804293 0.000000 1.411117 1.240253 6.083074 1.544527 2.430801 2.545937 2.373947 0.000000 4.920108 4.479312 2.666456 2.558650 3.229722 1.553106 4.671914 3.926227 0.000000 6.148872 5.386388 1.193279 3.875748 4.570852 2.519024 6.019315 5.061416 1.473204 0.000000 2.961090 2.937735 5.291605 1.111169 2.193745 2.173724 2.886024 2.139151 2.758411 4.138280 0.000000 3.355595 4.565793 5.800349 2.234172 1.102413 3.172388 2.206284 3.377150 3.264939 4.647702 2.454057 0.000000 2.909084 4.006081 5.452172 2.186475 1.105835 2.715027 2.190745 2.924986 3.308456 4.425203 3.078354 1.790519 0.000000 3.783202 3.238896 3.618830 2.179295 2.835637 1.105903 3.958958 2.833865 2.189305 2.765465 3.090879 3.535178 2.490840 0.000000 4.049034 2.694375 3.637350 2.168612 3.546266 1.104655 4.500796 2.705426 2.191370 2.778913 2.530058 4.133397 3.724594 1.775925 0.000000 2.096463 4.309490 7.782405 3.365130 2.237105 4.580238 1.100144 3.207157 5.431984 6.703474 3.948092 2.810559 2.434993 4.511903 5.339887 0.000000 2.110456 4.068706 7.748001 2.933096 2.220333 4.437329 1.104696 2.945897 5.149311 6.579542 2.983030 2.455145 3.094879 4.798989 5.061431 1.804924 0.000000 4.996932 5.049026 3.193170 2.802727 2.897121 2.199500 4.436764 4.270862 1.107174 2.102208 3.088859 2.691630 2.845734 2.556143 3.110254 5.062472 4.919930 0.000000 5.207529 4.715472 3.197003 2.801040 3.607642 2.193671 4.938224 4.189157 1.107836 2.104728 2.539336 3.457511 3.978569 3.105333 2.542042 5.823865 5.191447 1.779769 0.000000 2.9567604 0.6304003 0.5401395 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2917 LenP2D= 10590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.90D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.510862568110 -476.453894099794 0.056968468316 -476.644221484816 -0.190327385022 -476.632878227111 0.011343257705 -476.681446832679 -0.048568605568 -476.708376054718 -0.026929222038 -476.708589453490 -0.000213398772 -476.708762640223 -0.000173186733 -476.708772174660 -0.000009534437 -476.708733771485 0.000038403175 -476.708733492573 0.000000278912 -476.708733857884 -0.000000365312 -476.708733858287 -0.000000000403 -476.708733862128 -0.000000003841 -476.708733862548 -0.000000000420 -476.708733862561 -0.000000000013 -476.708733862562 -0.000000000001 -476.708733863 17 4.749273946070e+02 -2.107938290184e+03 6.586291351980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25685858. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.04666679e-01 -2.15753199e+00 6.44106899e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009641251 0.000070024 -0.004450405 0.008128684 0.069030138 0.013829957 0.071007301 0.023842550 -0.041878016 -0.000358877 -0.001448564 0.006479697 0.008879656 -0.014787657 0.001999395 -0.000273281 0.014012630 -0.002099191 -0.013035357 -0.007343080 -0.005429190 -0.002596209 -0.043684192 -0.004530294 -0.003700526 -0.008942729 0.009504945 -0.058478599 -0.023552622 0.038478389 -0.000243842 0.003153205 -0.006772108 -0.001454633 0.000121354 -0.000541263 -0.000264964 0.002355046 -0.000324732 -0.000581589 -0.002136007 0.002186902 -0.000157154 -0.004989014 0.000984170 0.000245388 -0.005887508 0.000955650 0.001130704 -0.004970992 -0.001877841 0.001647978 0.004560539 -0.001035662 -0.000253430 0.000596879 -0.005480404 0.071007301 0.019237134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -476.719545304471 -476.719990889792 -0.000445585321 -476.719991232736 -0.000000342944 -476.719992737948 -0.000001505212 -476.720049567901 -0.000056829953 -476.720049369995 0.000000197906 -476.720049681973 -0.000000311978 -476.720049723045 -0.000000041072 -476.720049735520 -0.000000012475 -476.720049737490 -0.000000001970 -476.720049737645 -0.000000000155 -476.720049737677 -0.000000000033 -476.720049737681 -0.000000000003 -476.720049738 13 4.744090115123e+02 -2.094252046316e+03 6.521185097628e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25684438. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 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 -18.818406 -18.773560 -14.022524 -10.039851 -9.980994 -9.963397 -9.958034 -9.953339 -9.940569 -9.936662 -1.018645 -0.953811 -0.845306 -0.782110 -0.733222 -0.687569 -0.619222 -0.573747 -0.518868 -0.492469 -0.472887 -0.454883 -0.444387 -0.420292 -0.409108 -0.391740 -0.384877 -0.362332 -0.359324 -0.334286 -0.323004 -0.319502 -0.307370 -0.297292 -0.297019 -0.265915 -0.238252 -0.060977 -0.020977 -0.018187 0.020717 0.045171 0.061681 0.083705 0.084813 0.092140 0.102894 0.114952 0.128232 0.138225 0.149157 0.158131 0.174514 0.184233 0.195090 0.205885 0.213448 0.233509 0.243327 0.260516 0.264486 0.273565 0.283963 0.291531 0.300058 0.320729 0.333976 0.349101 0.363220 0.376879 0.391042 0.399721 0.422555 0.431202 0.438591 0.471036 0.479583 0.503365 0.526338 0.546261 0.608128 0.624437 0.648559 0.713586 0.740827 0.789832 0.797576 0.827857 0.853656 0.859981 0.885429 0.897807 0.905318 0.939360 0.976860 1.017872 1.025135 1.036926 1.074467 1.140629 1.157054 1.198915 1.212628 1.290538 1.341652 1.439336 1.630181 1.707562 22.356855 22.468531 22.478220 22.541031 22.600688 22.626776 22.637452 31.475238 41.477709 41.536722 29.115925 29.116898 22.047958 15.956392 15.958743 15.957283 15.949427 15.956983 15.956974 15.957669 2.468873 2.736184 2.202561 1.470314 1.557525 1.645057 1.553168 1.440185 1.579564 1.369614 1.294213 1.004130 1.410451 1.458204 1.280912 1.445860 1.821371 1.712453 1.234719 1.415878 1.368666 2.124914 1.940474 1.475247 1.501230 2.335305 2.383184 2.245087 1.795321 1.720523 1.960331 1.252742 1.267513 1.220887 1.311193 1.381885 1.250815 1.429722 1.509457 1.567568 1.743927 1.318873 1.181551 1.435171 1.573756 1.303097 1.504617 1.614094 1.326500 1.856489 1.387164 1.782685 1.357264 1.966494 2.190037 1.752805 1.502131 1.551956 1.613187 1.975220 1.772376 2.180330 1.942174 1.914795 1.419950 1.826145 1.894723 2.836265 2.125711 1.888765 2.463951 1.912054 2.156471 2.268356 2.587867 3.487767 2.814025 2.672379 2.716597 2.916248 3.009206 3.196704 3.103168 3.002812 3.153543 2.903050 2.609648 2.835334 2.551075 2.768092 2.804901 2.787350 2.840082 3.818990 2.816281 2.937271 4.992823 5.360545 57.411424 57.413026 57.408242 57.406283 57.394530 57.385531 57.371520 80.061088 105.849766 105.841141 4.744090115123D+02 PT801.600S 2018-03-23T11:01:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.191177 -0.172258 0.019820 -0.213084 -0.485028 -0.435573 -0.312820 0.170180 -0.430537 -0.165849 0.257834 0.246332 0.238756 0.235857 0.266732 0.234316 0.232530 0.253079 0.250891 0.00000 -9.96340 -9.95803 -9.95334 -9.94057 -9.93666 -1.01865 -0.95381 -0.84531 -0.78211 -0.73322 -0.68757 -0.61922 -0.57375 -0.51887 -0.49247 -0.47289 -0.45488 -0.44439 -0.42029 -0.40911 -0.39174 -0.38488 -0.36233 -0.35932 -0.33429 -0.32300 -0.31950 -0.30737 -0.29729 -0.29702 -0.26591 -0.23825 -0.06098 -0.02098 -0.01819 0.02072 0.04517 0.06168 0.08370 0.08481 0.09214 0.10289 0.11495 0.12823 0.13823 0.14916 0.15813 0.17451 0.18423 0.19509 0.20588 0.21345 0.23351 0.24333 0.26052 0.26449 0.27357 0.28396 0.29153 0.30006 0.32073 0.33398 0.34910 0.36322 0.37688 0.39104 0.39972 0.42256 0.43120 0.43859 0.47104 0.47958 0.50336 0.52634 0.54626 0.60813 0.62444 0.64856 0.71359 0.74083 0.78983 0.79758 0.82786 0.85366 0.85998 0.88543 0.89781 0.90532 0.93936 0.97686 1.01787 1.02514 1.03693 1.07447 1.14063 1.15705 1.19892 1.21263 1.29054 1.34165 1.43934 1.63018 1.70756 22.35685 22.46853 22.47822 22.54103 22.60069 22.62678 22.63745 31.47524 41.47771 41.53672 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 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 -18.81841 -18.77356 -14.02252 -10.03985 -9.98099 -9.96340 -9.95803 -9.95334 -9.94057 -9.93666 -1.01865 -0.95381 -0.84531 -0.78211 -0.73322 -0.68757 -0.61922 -0.57375 -0.51887 -0.49247 -0.47289 -0.45488 -0.44439 -0.42029 -0.40911 -0.39174 -0.38488 -0.36233 -0.35932 -0.33429 -0.32300 -0.31950 -0.30737 -0.29729 -0.29702 -0.26591 -0.23825 -0.06098 -0.02098 -0.01819 0.02072 0.04517 0.06168 0.08370 0.08481 0.09214 0.10289 0.11495 0.12823 0.13823 0.14916 0.15813 0.17451 0.18423 0.19509 0.20588 0.21345 0.23351 0.24333 0.26052 0.26449 0.27357 0.28396 0.29153 0.30006 0.32073 0.33398 0.34910 0.36322 0.37688 0.39104 0.39972 0.42256 0.43120 0.43859 0.47104 0.47958 0.50336 0.52634 0.54626 0.60813 0.62444 0.64856 0.71359 0.74083 0.78983 0.79758 0.82786 0.85366 0.85998 0.88543 0.89781 0.90532 0.93936 0.97686 1.01787 1.02514 1.03693 1.07447 1.14063 1.15705 1.19892 1.21263 1.29054 1.34165 1.43934 1.63018 1.70756 22.35685 22.46853 22.47822 22.54103 22.60069 22.62678 22.63745 31.47524 41.47771 41.53672 0.58054 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09599 0.07607 0.00118 0.02909 -0.02999 0.00704 -0.00795 -0.02280 0.03515 0.00972 -0.01314 -0.00915 0.01640 0.01106 0.00121 0.00764 0.00186 -0.00004 0.00202 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-0.46153 1.27563 -0.25455 -0.20340 -1.26187 0.07186 -0.39764 -0.08520 -0.58573 -0.11970 0.16402 0.19947 -1.11398 1.31903 -0.03820 -0.80790 0.45721 -0.31500 1.28665 0.71821 -0.08507 -1.40513 -0.34691 -0.94049 1.72221 -0.97033 -0.44524 0.27293 0.26710 -0.26710 0.07236 -0.06472 -0.12041 -0.04641 0.02111 0.01579 -0.08472 -0.03110 -0.03522 -0.02001 -0.01410 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13247 0.85920 0.96165 0.88386 1.15803 0.99149 1.24483 0.34070 0.18473 0.44429 1.13255 0.85912 0.98074 0.85129 1.28290 1.05672 1.03265 0.44142 0.19786 0.36775 1.16045 0.82961 0.95460 0.75213 1.01379 0.84544 0.84657 0.17166 0.21846 0.21706 1.17429 0.81411 0.72550 0.58837 0.87059 0.85145 0.91500 0.06249 0.02831 0.17518 1.17427 0.81427 0.72517 0.63113 0.85381 0.89430 0.92592 0.07799 0.15517 0.22470 1.17429 0.81423 0.72600 0.64380 0.82415 0.91116 0.92401 0.04251 0.15916 0.20450 1.17444 0.81417 0.74836 0.62821 0.90697 0.69027 0.98034 0.09625 0.05142 0.21789 1.17467 0.81391 0.80479 0.25129 0.82102 0.88028 0.72702 0.13096 0.03614 0.16297 1.17424 0.81424 0.72653 0.64503 0.83514 0.92290 0.93405 0.05014 0.15426 0.16555 1.17466 0.81378 0.78764 0.32895 0.91228 0.79469 0.79363 0.13271 0.20419 0.21058 0.50943 0.23338 0.51246 0.24494 0.51165 0.25218 0.51091 0.25552 0.50859 0.22552 0.51427 0.24426 0.51417 0.26012 0.50656 0.23637 0.50460 0.24866 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.201244 -0.203015 -0.009770 -0.205292 -0.476724 -0.423808 -0.308305 0.196949 -0.422074 -0.153116 0.257185 0.242596 0.236170 0.233571 0.265890 0.241473 0.225705 0.257068 0.246740 0.00000 -8.09809277e-01 -2.31455534e+00 6.47077183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0583 -5.8830 1.6447 6.4461 -86.8637 -61.8915 -55.6956 6.5935 3.2078 0.2857 -18.7135 6.2588 12.4546 6.5935 3.2078 0.2857 -105.4766 -13.6321 -0.5662 5.3396 -36.6304 20.0818 -3.0797 1.2939 -1.7746 -0.1560 -2677.7796 -467.9544 -107.7487 -26.2787 70.5415 11.6401 -5.6604 6.6386 -3.1469 -411.1212 -352.0461 -89.5028 9.9674 4.9385 -5.4645 0 -476.7200497 3.586E-9 1.883E-4 -13.9129975,4.6532745,9.259723,4.9020862,2.384885,0.2123778 C01 [X(C7H9N1O2)] -0.8098093 -2.3145553 0.6470772 @ -0.000308294 -0.000335174 -0.000122374 -0.000094313 -0.000527717 0.000092584 -0.000317440 -0.000129078 0.000079941 -0.000056521 0.000015866 -0.000039635 -0.000212806 0.000007948 -0.000021563 -0.000083364 -0.000070869 0.000022534 0.000074711 0.000175149 0.000069245 0.000409271 0.000929772 -0.000147659 0.000171329 0.000022384 -0.000058894 0.000315210 0.000099491 -0.000058313 0.000028767 -0.000163677 -0.000017494 0.000024651 -0.000013805 0.000012886 0.000108636 0.000043378 0.000104804 0.000017563 0.000039330 0.000047008 0.000049876 0.000027366 -0.000045287 -0.000047046 -0.000012905 0.000032720 -0.000025698 -0.000055686 0.000019433 -0.000039470 -0.000022394 0.000036805 -0.000015061 -0.000029379 -0.000006741 130.0804 AuxInfo=1/0/N:9,6,5,10,7,4,8,3,2,1/CRV:4.2,7.3,8.1,9.1/rA:19OO1N1CCCCC3CC2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s2s4;s6;s3s9;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000281517 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:9,6,5,10,7,4,8,3,2,1/CRV:4.2,7.3,8.1,9.1/rA:19OO1N1CCCCC3CC2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s2s4;s6;s3s9;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2304.inp" -scrdir="/scratch/" chk=000281517-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 000281517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000943 0.000191 0.010820 0.003255 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.418574e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 491.0044684951 118 276 118 37 37 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,6,5,10,7,4,8,3,2,1/CRV:4.2,7.3,8.1,9.1/rA:19OO1N1CCCCC3CC2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s2s4;s6;s3s9;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.323962 0.000000 7.207016 6.274282 0.000000 2.415514 2.507991 5.003732 0.000000 2.421506 3.630653 5.702967 1.549490 0.000000 3.672792 3.001477 3.561243 1.541643 2.627803 0.000000 1.496169 3.558372 7.144288 2.426650 1.547825 3.804293 0.000000 1.411117 1.240253 6.083074 1.544528 2.430801 2.545937 2.373948 0.000000 4.920108 4.479313 2.666456 2.558651 3.229722 1.553106 4.671915 3.926227 0.000000 6.148872 5.386388 1.193279 3.875748 4.570852 2.519024 6.019314 5.061416 1.473204 0.000000 2.961090 2.937736 5.291604 1.111168 2.193745 2.173724 2.886024 2.139151 2.758411 4.138279 0.000000 3.355594 4.565793 5.800349 2.234171 1.102413 3.172387 2.206284 3.377150 3.264939 4.647701 2.454056 0.000000 2.909084 4.006081 5.452172 2.186475 1.105836 2.715027 2.190745 2.924987 3.308456 4.425202 3.078355 1.790518 0.000000 3.783202 3.238896 3.618830 2.179295 2.835637 1.105903 3.958957 2.833865 2.189306 2.765465 3.090879 3.535178 2.490840 0.000000 4.049034 2.694376 3.637349 2.168613 3.546266 1.104655 4.500796 2.705426 2.191370 2.778912 2.530058 4.133397 3.724594 1.775925 0.000000 2.096463 4.309490 7.782404 3.365130 2.237104 4.580237 1.100144 3.207157 5.431984 6.703473 3.948092 2.810558 2.434993 4.511902 5.339887 0.000000 2.110455 4.068707 7.748001 2.933096 2.220333 4.437329 1.104696 2.945898 5.149312 6.579542 2.983030 2.455145 3.094879 4.798990 5.061432 1.804924 0.000000 4.996931 5.049026 3.193170 2.802727 2.897122 2.199500 4.436764 4.270862 1.107174 2.102207 3.088859 2.691630 2.845734 2.556143 3.110254 5.062472 4.919930 0.000000 5.207529 4.715473 3.197003 2.801040 3.607643 2.193671 4.938225 4.189157 1.107836 2.104728 2.539336 3.457511 3.978568 3.105333 2.542042 5.823864 5.191447 1.779769 0.000000 C7H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,6,5,10,7,4,8,3,2,1/CRV:4.2,7.3,8.1,9.1/rA:19OO1N1CCCCC3CC2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s2s4;s6;s3s9;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.9567595 0.6304004 0.5401395 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= 3081 NPrTT= 15813 LenC2= 2917 LenP2D= 10590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.90D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -476.523496937325 -476.419966443356 0.103530493969 -476.642853516939 -0.222887073583 -476.639614560772 0.003238956167 -476.688071362569 -0.048456801797 -476.719588673949 -0.031517311381 -476.719724899341 -0.000136225391 -476.719974848176 -0.000249948835 -476.719988187596 -0.000013339421 -476.720060660819 -0.000072473223 -476.720060004710 0.000000656109 -476.720060838229 -0.000000833519 -476.720060841185 -0.000000002957 -476.720060847384 -0.000000006198 -476.720060848562 -0.000000001179 -476.720060848631 -0.000000000069 -476.720060848646 -0.000000000015 -476.720060848654 -0.000000000007 -476.720060849 18 4.744089703346e+02 -2.094251973451e+03 6.521184737724e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25684634. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25678901. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.99D-15 1.67D-09 XBig12= 1.12D+02 4.53D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 1.15D+02 3.26D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 4.42D-01 1.26D-01. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 2.91D-04 1.65D-03. 33 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 3.95D-08 4.72D-05. 3 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 4.71D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 5.88D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 266 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.681 8.849 79.849 -2.946 -1.102 59.020 160.536 25.584 148.087 -10.429 -3.900 100.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT493.400S 2018-03-23T11:03:51.000+01:00 -18.81841 -18.77356 -14.02252 -10.03985 -9.98099 -9.96340 -9.95803 -9.95334 -9.94057 -9.93666 -1.01865 -0.95381 -0.84531 -0.78211 -0.73322 -0.68757 -0.61922 -0.57375 -0.51887 -0.49247 -0.47289 -0.45488 -0.44439 -0.42029 -0.40911 -0.39174 -0.38488 -0.36233 -0.35932 -0.33429 -0.32300 -0.31950 -0.30737 -0.29729 -0.29702 -0.26591 -0.23825 -0.06098 -0.02098 -0.01819 0.02072 0.04517 0.06168 0.08370 0.08481 0.09214 0.10289 0.11495 0.12823 0.13822 0.14916 0.15813 0.17452 0.18423 0.19509 0.20589 0.21345 0.23351 0.24333 0.26052 0.26448 0.27357 0.28396 0.29153 0.30006 0.32073 0.33398 0.34910 0.36322 0.37688 0.39104 0.39972 0.42256 0.43120 0.43859 0.47104 0.47958 0.50336 0.52634 0.54626 0.60813 0.62444 0.64857 0.71359 0.74083 0.78983 0.79757 0.82787 0.85365 0.85998 0.88543 0.89781 0.90532 0.93936 0.97686 1.01787 1.02514 1.03693 1.07447 1.14063 1.15706 1.19892 1.21264 1.29055 1.34165 1.43933 1.63017 1.70755 22.35685 22.46853 22.47822 22.54103 22.60069 22.62678 22.63745 31.47524 41.47771 41.53672 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C H H H H H H H H H -0.201254 -0.203014 -0.009778 -0.205265 -0.476687 -0.423914 -0.308299 0.196952 -0.422062 -0.153101 0.257165 0.242588 0.236165 0.233600 0.265911 0.241475 0.225704 0.257069 0.246743 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.201254 -0.203014 -0.009778 0.051900 0.002066 0.075597 0.158880 0.196952 0.081751 -0.153101 0.00000 -8.64586969e-01 -2.27750635e+00 7.05036241e-01 1.01680542e+02 8.84917127e+00 7.98493500e+01 -2.94586547e+00 -1.10172582e+00 5.90200555e+01 -0.0005 0.0001 0.0009 3.1332 7.9356 16.8803 53.6151 85.3308 87.0158 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 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 53.5951 85.2694 86.9907 124.4073 186.8610 211.3370 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