Gaussian 09 GINC-KIMIK2033 CBGUSER 000194013 EM64L-G09RevD.01 21-Oct-2017 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 118.0763 0 1 AuxInfo=1/0/N:6,7,8,9,1,2,3,4,5/CRV:4.3,6.2,7.2,9.2/rA:18NN2N2NN2CCCC3HHHHHHHHH/rB:;;s2;s3s4;;s6;s1s6;s2s3s7;s6;s6;s7;s7;s8;s8;s1;s1;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2951.inp" -scrdir="/scratch/" chk=000194013.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 000194013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 (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 1 1 1 2 2 3 3 4 4 6 6 6 6 7 7 7 8 8 8 16 17 4 9 5 9 5 18 7 8 10 11 9 12 13 14 15 1.4929 1.0155 1.0156 1.3629 1.3662 1.2937 1.4301 1.3691 1.017 1.5358 1.5368 1.1107 1.1088 1.4829 1.1132 1.1138 1.1117 1.1139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 16 4 5 2 2 5 3 7 7 7 8 8 10 6 6 6 9 9 12 1 1 1 6 6 14 2 2 3 1 1 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 16 17 17 9 9 5 18 18 4 8 10 11 10 11 11 9 12 13 12 13 13 6 14 15 14 15 15 3 7 7 110.273 110.7892 107.035 104.0327 107.6193 111.6437 122.683 125.6732 108.0207 110.9157 110.2686 109.9769 109.4823 110.4171 105.6508 110.7287 110.2853 110.2989 109.8977 109.2456 106.283 109.0657 113.3425 107.4482 110.1304 109.9692 106.8042 108.6836 127.1175 124.1984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 9 9 4 4 9 5 5 2 18 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 6 6 12 12 13 13 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 9 9 5 9 9 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 14 15 6 14 15 5 18 3 7 4 2 7 3 3 9 12 13 9 12 13 9 12 13 1 14 15 1 14 15 1 14 15 2 3 2 3 2 3 178.6602 55.5849 -62.1706 60.3475 -62.7279 179.5167 0.0151 179.9109 0.0289 -179.7121 0.0725 -0.0653 179.6851 -0.0575 -179.9496 177.4732 -60.6672 56.4257 -61.0775 60.7821 177.8749 55.0413 176.9009 -66.0063 175.3279 -59.6995 57.7392 53.4181 178.3907 -64.1706 -62.4963 62.4763 179.915 104.226 -75.4774 -17.8607 162.4358 -134.1051 46.1915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2476 LenP2D= 8994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.35D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00245 0.00285 0.00302 0.01396 0.01758 0.02034 0.03559 0.04197 0.04208 0.04811 0.05412 0.05494 0.05969 0.07327 0.08210 0.08966 0.09519 0.12071 0.12549 0.12834 0.15560 0.15922 0.16248 0.19947 0.21489 0.22475 0.22872 0.26287 0.28555 0.28998 0.31339 0.32207 0.32228 0.32367 0.32424 0.32543 0.32781 0.34929 0.36480 0.38375 0.44697 0.45169 0.46230 0.47058 0.47396 0.58904 0.60762 RFO step: Lambda=-6.13746684D-08. 1 2 0.00039962 0.00000018 0.00000016 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.78631 1.93454 1.93648 2.59156 2.58949 2.56218 2.64908 2.62445 1.92627 2.93266 2.91477 2.08863 2.09354 2.82870 2.08734 2.09290 2.11559 2.09296 2.00513 1.98959 1.95758 1.76943 1.87620 2.00222 2.14200 2.13897 1.82109 1.95219 1.92773 1.90009 1.89674 1.91552 1.86978 1.96368 1.92401 1.90229 1.89408 1.90052 1.87717 1.92551 1.99120 1.88458 1.89394 1.90462 1.86157 1.95584 2.17075 2.15655 -2.91568 1.23041 -0.83561 1.07372 -1.06338 -3.12939 0.00071 3.14117 -0.00065 -3.13250 0.00007 0.00038 3.13233 -0.00051 -3.14097 3.05997 -1.10639 0.95013 -1.10821 1.00862 3.06514 0.94019 3.05702 -1.16965 3.13775 -0.95220 1.06991 1.00491 -3.08504 -1.06294 -1.03458 1.15865 -3.10243 2.00506 -1.12570 -0.12877 3.02365 -2.16728 0.98515 0.00001 0.00003 0.00004 -0.00002 0.00010 0.00002 -0.00004 -0.00008 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00003 0.00002 -0.00015 0.00011 0.00007 -0.00010 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00016 -0.00012 0.00000 0.00001 0.00004 0.00001 -0.00006 -0.00003 0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00005 0.00003 -0.00003 0.00004 -0.00001 0.00001 -0.00002 -0.00004 0.00007 -0.00096 -0.00100 -0.00101 -0.00051 -0.00055 -0.00057 0.00010 0.00009 -0.00002 -0.00016 0.00011 -0.00006 0.00008 -0.00013 -0.00013 0.00016 0.00010 0.00010 0.00017 0.00012 0.00012 0.00013 0.00007 0.00007 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00004 0.00000 0.00003 0.00006 -0.00005 -0.00021 -0.00002 -0.00018 0.00000 -0.00016 0.00000 0.00004 0.00007 0.00000 0.00017 0.00003 -0.00008 -0.00017 0.00000 -0.00004 -0.00007 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00002 -0.00012 -0.00002 -0.00008 -0.00005 -0.00001 0.00004 0.00003 -0.00007 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00013 0.00004 -0.00007 -0.00008 0.00000 -0.00004 -0.00007 -0.00008 0.00011 -0.00002 0.00004 0.00002 -0.00002 -0.00027 0.00028 -0.00013 0.00000 -0.00005 0.00014 0.00027 0.00022 0.00010 -0.00025 -0.00010 0.00057 -0.00002 0.00008 -0.00059 -0.00005 0.00029 -0.00005 -0.00003 -0.00009 -0.00002 -0.00001 -0.00006 -0.00006 -0.00004 -0.00010 0.00003 -0.00012 -0.00009 -0.00001 -0.00016 -0.00013 0.00003 -0.00013 -0.00010 0.00051 0.00126 0.00043 0.00118 0.00052 0.00126 0.00006 0.00007 0.00009 -0.00014 0.00028 0.00010 -0.00018 -0.00019 0.00000 -0.00005 -0.00008 0.00002 0.00003 -0.00004 0.00002 0.00000 0.00001 0.00002 -0.00023 -0.00019 -0.00020 -0.00005 0.00000 0.00009 0.00004 -0.00013 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00011 0.00005 -0.00004 -0.00011 0.00004 -0.00005 -0.00012 -0.00005 0.00009 0.00002 0.00004 0.00003 -0.00004 -0.00031 0.00035 -0.00109 -0.00100 -0.00106 -0.00038 -0.00028 -0.00035 0.00019 -0.00016 -0.00012 0.00040 0.00009 0.00002 -0.00051 -0.00019 0.00016 0.00011 0.00007 0.00002 0.00015 0.00011 0.00005 0.00007 0.00003 -0.00003 0.00000 -0.00013 -0.00006 -0.00003 -0.00016 -0.00009 0.00003 -0.00010 -0.00003 0.00046 0.00105 0.00041 0.00100 0.00051 0.00110 2.78637 1.93461 1.93657 2.59142 2.58976 2.56228 2.64890 2.62426 1.92627 2.93260 2.91469 2.08865 2.09356 2.82866 2.08735 2.09290 2.11560 2.09298 2.00490 1.98940 1.95738 1.76938 1.87619 2.00231 2.14204 2.13884 1.82110 1.95223 1.92772 1.90008 1.89676 1.91554 1.86972 1.96379 1.92406 1.90226 1.89397 1.90056 1.87711 1.92540 1.99115 1.88467 1.89396 1.90466 1.86160 1.95580 2.17044 2.15690 -2.91677 1.22942 -0.83667 1.07334 -1.06366 -3.12975 0.00090 3.14102 -0.00077 -3.13210 0.00016 0.00040 3.13183 -0.00070 -3.14081 3.06008 -1.10631 0.95015 -1.10806 1.00874 3.06520 0.94025 3.05705 -1.16968 3.13775 -0.95233 1.06984 1.00488 -3.08520 -1.06303 -1.03456 1.15855 -3.10246 2.00552 -1.12465 -0.12836 3.02465 -2.16676 0.98625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000020 0.001381 0.000400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.144430e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 6 6 6 6 7 7 7 8 8 8 16 17 4 9 5 9 5 18 7 8 10 11 9 12 13 14 15 1.4745 1.0237 1.0247 1.3714 1.3703 1.3558 1.4018 1.3888 1.0193 1.5519 1.5424 1.1053 1.1079 1.4969 1.1046 1.1075 1.1195 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 16 4 5 2 2 5 3 7 7 7 8 8 10 6 6 6 9 9 12 1 1 1 6 6 14 2 2 3 1 1 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 16 17 17 9 9 5 18 18 4 8 10 11 10 11 11 9 12 13 12 13 13 6 14 15 14 15 15 3 7 7 114.8856 113.9949 112.1608 101.3811 107.4982 114.7188 122.7273 122.5538 104.3406 111.8522 110.4505 108.867 108.6755 109.7515 107.1306 112.5107 110.2379 108.9932 108.5228 108.8917 107.5537 110.3238 114.0873 107.9785 108.5149 109.1269 106.6599 112.0613 124.3748 123.5614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 16 16 16 17 17 17 9 9 4 4 9 5 5 2 18 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 6 6 12 12 13 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 4 4 9 9 5 9 9 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 6 14 15 6 14 15 5 18 3 7 4 2 7 3 3 9 12 13 9 12 13 9 12 13 1 14 15 1 14 15 1 14 15 2 3 2 3 2 -167.0559 70.4974 -47.8767 61.5197 -60.927 -179.3011 0.0409 179.9759 -0.0371 -179.4792 0.0038 0.0221 179.4695 -0.0293 -179.9643 175.3232 -63.3913 54.4386 -63.4956 57.7899 175.6199 53.8687 175.1541 -67.0159 179.78 -54.5571 61.3011 57.5771 -176.76 -60.9019 -59.2772 66.3857 -177.7561 114.8815 -64.4981 -7.3781 173.2423 -124.1758 -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 0 118.0763 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0 0 0 0 0 0 0 0 118.0763 AuxInfo=1/0/N:6,7,8,9,1,2,3,4,5/CRV:4.3,6.2,7.2,9.2/rA:18NN2N2NN2CCCC3HHHHHHHHH/rB:;;s2;s3s4;;s6;s1s6;s2s3s7;s6;s6;s7;s7;s8;s8;s1;s1;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.024602 0.000000 5.520315 2.299096 0.000000 6.927433 1.371397 2.167919 0.000000 6.723464 2.324299 1.355849 1.388800 0.000000 2.476469 3.592421 3.192470 4.486565 4.365082 0.000000 3.859785 2.536646 2.554582 3.582775 3.661647 1.551894 0.000000 1.474452 4.926945 4.594631 5.939424 5.835716 1.542429 2.563083 0.000000 5.010361 1.370297 1.401832 2.121347 2.224056 2.535308 1.496883 3.897819 0.000000 2.693753 3.558721 3.572302 4.452238 4.518841 1.105257 2.197402 2.166206 2.830627 0.000000 2.724993 3.943616 2.864151 4.538477 4.085099 1.107852 2.178908 2.182054 2.732785 1.780522 0.000000 4.191256 2.626532 3.430783 3.911829 4.334631 2.194171 1.104572 2.843425 2.123973 2.526961 3.097190 0.000000 4.127087 3.258990 2.833489 4.161569 4.037361 2.180303 1.107516 2.754055 2.130913 3.100802 2.548312 1.784539 0.000000 2.185111 5.276328 4.696687 6.241767 6.015228 2.174649 2.748948 1.119520 4.125917 3.084414 2.547702 3.133785 2.470033 0.000000 2.099707 5.022207 5.170546 6.195812 6.326554 2.173763 2.808423 1.107547 4.216879 2.495962 3.091875 2.638634 3.096706 1.786318 0.000000 1.023713 6.891421 6.487865 7.863617 7.706499 3.395729 4.658887 2.119515 5.911127 3.590640 3.721375 4.848214 4.840873 2.617817 2.389407 0.000000 1.024742 6.297358 5.427341 7.035514 6.636499 2.750804 4.194881 2.110205 5.178889 3.055847 2.568625 4.745947 4.380167 2.550409 2.990815 1.699852 0.000000 7.847885 2.105070 3.144530 1.019337 2.119272 5.430205 4.528836 6.880385 3.106870 5.291132 5.511785 4.730321 5.126319 7.222405 7.071102 8.776960 7.977249 0.000000 5.4341968 0.6552766 0.6223128 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2474 LenP2D= 8983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.47D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -430.791290950984 -430.307854586889 0.483436364095 -430.726503450601 -0.418648863712 -430.921159411876 -0.194655961275 -430.939928064316 -0.018768652440 -430.953786079754 -0.013858015438 -430.954296486192 -0.000510406438 -430.954556353587 -0.000259867395 -430.954620826452 -0.000064472866 -430.954644380417 -0.000023553965 -430.954649674742 -0.000005294325 -430.954650083275 -0.000000408533 -430.954684938140 -0.000034854865 -430.954684982720 -0.000000044580 -430.954684974929 0.000000007791 -430.954684995746 -0.000000020817 -430.954684996190 -0.000000000444 -430.954684996230 -0.000000000040 -430.954684996231 -0.000000000001 -430.954684996 19 4.292736358906e+02 -1.866442990906e+03 5.753161525526e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18326067. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63874329e-01 3.30328700e-01 -4.01211031e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005764388 0.002724824 -0.009563337 0.015691565 0.019605912 -0.009881381 0.045602347 -0.003317764 -0.018363110 0.014897079 0.005319854 -0.006454460 -0.055174189 -0.017826069 0.025893262 0.005566586 0.001758657 0.003171149 -0.001060812 0.002860516 -0.009665518 0.004970596 0.007273127 0.007750880 -0.026986322 -0.002678051 0.006083651 0.001949613 -0.000752370 -0.003609121 0.000260434 -0.001146644 -0.002042332 -0.001677479 -0.003256368 0.004268972 -0.000763280 0.001676324 0.004241918 -0.002063468 -0.002980838 -0.002067251 -0.002151183 -0.002918549 0.002451173 0.013680437 0.004752022 -0.003291211 -0.005239284 -0.009131883 0.010057167 -0.001738252 -0.001962701 0.001019550 0.055174189 0.013068527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -430.961748708111 -430.961986388228 -0.000237680118 -430.961977967828 0.000008420400 -430.961990641140 -0.000012673311 -430.961992282965 -0.000001641825 -430.962077045974 -0.000084763009 -430.962077092556 -0.000000046582 -430.962077085863 0.000000006693 -430.962077146664 -0.000000060801 -430.962077148172 -0.000000001508 -430.962077148459 -0.000000000287 -430.962077148491 -0.000000000032 -430.962077148496 -0.000000000004 -430.962077148 13 4.290624659256e+02 -1.861031205789e+03 5.728101707590e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18325801. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -14.117381 -14.086189 -14.063555 -14.042455 -13.971205 -9.976294 -9.922307 -9.916858 -9.896445 -1.059315 -0.881091 -0.821276 -0.797354 -0.714242 -0.637315 -0.626472 -0.563032 -0.535779 -0.512862 -0.449356 -0.438771 -0.420179 -0.413702 -0.381786 -0.354584 -0.333300 -0.324001 -0.308501 -0.298657 -0.292306 -0.269844 -0.262275 -0.247877 -0.173634 -0.084394 -0.026821 0.038206 0.062104 0.085798 0.110040 0.116970 0.122464 0.131503 0.133519 0.146023 0.159987 0.170045 0.184615 0.205261 0.211563 0.212868 0.234076 0.240848 0.274617 0.294421 0.302838 0.314856 0.334916 0.350839 0.365269 0.385109 0.388118 0.415893 0.417810 0.428408 0.441780 0.472030 0.483578 0.495749 0.502686 0.513634 0.530019 0.547835 0.568140 0.582653 0.591929 0.612493 0.665529 0.717981 0.770089 0.814787 0.829504 0.888273 0.942095 0.964111 0.985154 0.992143 0.998621 1.014431 1.044608 1.093146 1.132743 1.172586 1.233858 1.279909 1.334533 1.348045 1.422526 1.445978 22.421329 22.552528 22.634190 22.657121 31.278366 31.399381 31.454497 31.467897 31.500043 22.044361 22.048371 22.047286 22.045993 22.050107 15.953149 15.960340 15.956847 15.957760 1.924601 2.285457 2.039955 1.772406 1.508964 1.771685 1.840996 1.809030 1.408551 1.621133 1.198734 1.325599 1.403905 1.077982 1.282283 1.294713 1.399033 1.863983 1.340157 1.440568 1.445047 1.996002 1.637115 2.160082 1.619037 2.309502 2.055905 1.672493 1.166818 1.447766 1.127892 1.171558 2.175940 1.857017 1.333839 1.683242 1.789482 1.438017 1.587333 1.447833 1.526331 1.425069 1.903227 1.864112 1.605997 1.352284 1.166531 1.686282 1.555530 2.031176 1.921259 2.002663 1.725680 2.057554 2.602374 2.860367 2.209110 2.479704 2.531573 2.102806 2.313593 1.928826 1.891984 1.812688 1.791722 1.959542 2.017226 1.992196 1.945679 2.134752 2.370745 2.872053 2.409516 2.837314 3.277375 2.912993 2.829169 2.471032 2.936952 2.943053 2.527007 2.988808 2.642890 2.775427 3.068377 3.758678 3.830059 3.296644 3.992764 2.952728 57.413695 57.408143 57.395550 57.373375 80.112363 80.066715 80.058804 80.072194 80.053254 4.290624659256D+02 PT730.300S 2017-10-21T16:41:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N C C C C H H H H H H H H H -0.538029 -0.045505 -0.125922 -0.344561 -0.005644 -0.368204 -0.420671 -0.399195 0.061499 0.238615 0.218953 0.227546 0.222694 0.186493 0.209862 0.265562 0.255606 0.360900 0.00000 -9.97629 -9.92231 -9.91686 -9.89645 -1.05931 -0.88109 -0.82128 -0.79735 -0.71424 -0.63732 -0.62647 -0.56303 -0.53578 -0.51286 -0.44936 -0.43877 -0.42018 -0.41370 -0.38179 -0.35458 -0.33330 -0.32400 -0.30850 -0.29866 -0.29231 -0.26984 -0.26228 -0.24788 -0.17363 -0.08439 -0.02682 0.03821 0.06210 0.08580 0.11004 0.11697 0.12246 0.13150 0.13352 0.14602 0.15999 0.17005 0.18462 0.20526 0.21156 0.21287 0.23408 0.24085 0.27462 0.29442 0.30284 0.31486 0.33492 0.35084 0.36527 0.38511 0.38812 0.41589 0.41781 0.42841 0.44178 0.47203 0.48358 0.49575 0.50269 0.51363 0.53002 0.54783 0.56814 0.58265 0.59193 0.61249 0.66553 0.71798 0.77009 0.81479 0.82950 0.88827 0.94209 0.96411 0.98515 0.99214 0.99862 1.01443 1.04461 1.09315 1.13274 1.17259 1.23386 1.27991 1.33453 1.34805 1.42253 1.44598 22.42133 22.55253 22.63419 22.65712 31.27837 31.39938 31.45450 31.46790 31.50004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|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 1.15929 0.83123 0.83063 0.76313 0.93703 1.10441 1.03861 0.18678 0.38313 0.33927 1.16012 0.82991 0.91932 0.80925 0.82969 1.09145 0.89171 0.00610 0.26156 0.24058 1.16010 0.82989 0.91913 0.80864 0.86264 1.09158 0.86854 0.07260 0.28953 0.23304 1.15944 0.83086 0.86801 0.68659 1.00485 0.95085 1.07208 0.23299 0.19596 0.35759 1.16042 0.82963 0.94864 0.83909 0.96224 0.84817 0.91067 0.14134 0.10429 0.26245 1.17432 0.81424 0.72885 0.60613 0.84431 0.93494 0.87435 0.03582 0.21948 0.12975 1.17422 0.81425 0.72517 0.64131 0.84348 0.95024 0.89880 0.05267 0.18007 0.13938 1.17436 0.81433 0.73151 0.61353 0.83291 0.93374 0.84928 0.07605 0.23399 0.11198 1.17448 0.81393 0.79211 0.34874 0.91796 0.80150 0.81917 -0.06957 0.12525 0.18949 0.51119 0.25599 0.51196 0.26929 0.50947 0.26292 0.50780 0.27198 0.51404 0.30761 0.51629 0.27718 0.50298 0.22057 0.50220 0.23381 0.48397 0.15919 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N C C C C H H H H H H H H H -0.573503 -0.039681 -0.135695 -0.359213 -0.006948 -0.362179 -0.419597 -0.371672 0.086938 0.232819 0.218745 0.227607 0.220217 0.178357 0.206527 0.276447 0.263985 0.356844 0.00000 2.57339578e-01 4.61284714e-01 -4.83137158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6541 1.1725 -1.2280 1.8195 -39.5528 -58.4178 -55.2804 -10.9840 -3.3033 1.2475 11.5308 -7.3341 -4.1967 -10.9840 -3.3033 1.2475 -22.3581 2.3998 -5.9228 0.6410 12.6580 -6.3576 -9.4081 -1.4051 -0.0823 -17.3907 -1460.1954 -211.4734 -172.4446 -132.6462 -18.7295 24.4301 26.9522 13.1766 23.0657 -343.6750 -373.8126 -58.0226 -1.1851 6.8957 -2.1302 0 -430.9620771 6.956E-9 3.776E-5 8.5728978,-5.452756,-3.1201418,-8.1663245,-2.455937,0.9275088 C01 [X(C4H9N5)] 0.2573396 0.4612847 -0.4831372 @ -0.000033061 0.000035397 0.000023791 -0.000054889 0.000100936 0.000008186 0.000001594 0.000017311 -0.000027828 0.000020818 -0.000073669 -0.000013633 -0.000008440 0.000104739 -0.000005901 0.000028127 0.000001605 -0.000029979 -0.000017170 0.000035198 0.000031258 -0.000015427 0.000010857 -0.000003838 0.000061613 -0.000176132 0.000000281 -0.000002000 -0.000002820 0.000007921 -0.000005807 -0.000008424 0.000005126 -0.000005677 0.000007527 -0.000000300 0.000006490 0.000005688 0.000001393 0.000004830 -0.000005850 -0.000000633 -0.000001245 0.000001916 0.000001085 0.000026281 -0.000008458 -0.000011395 -0.000001553 -0.000040285 0.000015195 -0.000004484 -0.000005534 -0.000000729 118.0763 AuxInfo=1/0/N:6,7,8,9,1,2,3,4,5/CRV:4.3,6.2,7.2,9.2/rA:18NN2N2NN2CCCC3HHHHHHHHH/rB:;;s2;s3s4;;s6;s1s6;s2s3s7;s6;s6;s7;s7;s8;s8;s1;s1;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000194013 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H9N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0763 0 1 AuxInfo=1/0/N:6,7,8,9,1,2,3,4,5/CRV:4.3,6.2,7.2,9.2/rA:18NN2N2NN2CCCC3HHHHHHHHH/rB:;;s2;s3s4;;s6;s1s6;s2s3s7;s6;s6;s7;s7;s8;s8;s1;s1;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3598.inp" -scrdir="/scratch/" chk=000194013-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 000194013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 (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| 0.000175 0.000046 0.023948 0.009623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.417113e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 428.1964739001 108 252 108 34 34 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0763 AuxInfo=1/0/N:6,7,8,9,1,2,3,4,5/CRV:4.3,6.2,7.2,9.2/rA:18NN2N2NN2CCCC3HHHHHHHHH/rB:;;s2;s3s4;;s6;s1s6;s2s3s7;s6;s6;s7;s7;s8;s8;s1;s1;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.024602 0.000000 5.520315 2.299096 0.000000 6.927432 1.371397 2.167919 0.000000 6.723464 2.324300 1.355849 1.388800 0.000000 2.476469 3.592421 3.192470 4.486565 4.365083 0.000000 3.859784 2.536646 2.554581 3.582775 3.661647 1.551895 0.000000 1.474451 4.926946 4.594631 5.939425 5.835717 1.542430 2.563084 0.000000 5.010360 1.370298 1.401832 2.121347 2.224057 2.535308 1.496883 3.897819 0.000000 2.693752 3.558721 3.572302 4.452237 4.518841 1.105257 2.197402 2.166206 2.830628 0.000000 2.724993 3.943616 2.864151 4.538477 4.085099 1.107852 2.178909 2.182055 2.732785 1.780522 0.000000 4.191255 2.626532 3.430784 3.911829 4.334632 2.194171 1.104572 2.843426 2.123973 2.526961 3.097191 0.000000 4.127088 3.258990 2.833489 4.161568 4.037361 2.180304 1.107516 2.754056 2.130913 3.100802 2.548313 1.784539 0.000000 2.185111 5.276328 4.696687 6.241767 6.015228 2.174649 2.748948 1.119520 4.125917 3.084414 2.547702 3.133785 2.470033 0.000000 2.099707 5.022207 5.170546 6.195812 6.326554 2.173763 2.808423 1.107547 4.216879 2.495963 3.091876 2.638633 3.096706 1.786318 0.000000 1.023713 6.891421 6.487865 7.863616 7.706499 3.395729 4.658887 2.119514 5.911127 3.590640 3.721375 4.848214 4.840874 2.617818 2.389408 0.000000 1.024743 6.297358 5.427341 7.035514 6.636499 2.750803 4.194881 2.110204 5.178889 3.055847 2.568625 4.745946 4.380167 2.550409 2.990815 1.699853 0.000000 7.847885 2.105070 3.144530 1.019337 2.119272 5.430205 4.528836 6.880386 3.106871 5.291132 5.511785 4.730322 5.126319 7.222405 7.071103 8.776961 7.977249 0.000000 C4H9N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0763 AuxInfo=1/0/N:6,7,8,9,1,2,3,4,5/CRV:4.3,6.2,7.2,9.2/rA:18NN2N2NN2CCCC3HHHHHHHHH/rB:;;s2;s3s4;;s6;s1s6;s2s3s7;s6;s6;s7;s7;s8;s8;s1;s1;s4;/rC:;;;;;;;;;;;;;;;;;; 5.4341961 0.6552765 0.6223128 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= 2628 NPrTT= 13419 LenC2= 2474 LenP2D= 8983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.47D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -430.793456025259 -430.327285320730 0.466170704529 -430.742409911344 -0.415124590614 -430.918846542480 -0.176436631136 -430.948957600153 -0.030111057673 -430.961494844473 -0.012537244320 -430.961861892270 -0.000367047797 -430.962045960299 -0.000184068028 -430.962073390018 -0.000027429720 -430.962090002586 -0.000016612568 -430.962094040537 -0.000004037950 -430.962094506719 -0.000000466182 -430.962052336052 0.000042170667 -430.962052368710 -0.000000032658 -430.962052358263 0.000000010447 -430.962052372278 -0.000000014015 -430.962052372920 -0.000000000642 -430.962052372960 -0.000000000040 -430.962052372959 0.000000000001 -430.962052372967 -0.000000000008 -430.962052373 20 4.290625478538e+02 -1.861031336127e+03 5.728102619998e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18325981. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18319157. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.41D-15 1.75D-09 XBig12= 1.24D+02 6.14D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.41D-15 1.75D-09 XBig12= 9.74D+01 2.55D+00. 54 vectors produced by pass 2 Test12= 4.41D-15 1.75D-09 XBig12= 4.23D-01 1.01D-01. 54 vectors produced by pass 3 Test12= 4.41D-15 1.75D-09 XBig12= 1.14D-04 1.31D-03. 31 vectors produced by pass 4 Test12= 4.41D-15 1.75D-09 XBig12= 1.69D-08 1.31D-05. 4 vectors produced by pass 5 Test12= 4.41D-15 1.75D-09 XBig12= 1.69D-12 1.89D-07. 1 vectors produced by pass 6 Test12= 4.41D-15 1.75D-09 XBig12= 3.61D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 252 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.997 -1.606 69.253 5.870 2.805 53.968 157.757 -3.323 146.665 18.243 17.431 93.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT364.500S 2017-10-21T16:42:49.000+02:00 -14.11738 -14.08618 -14.06355 -14.04245 -13.97120 -9.97629 -9.92231 -9.91686 -9.89645 -1.05931 -0.88109 -0.82127 -0.79735 -0.71424 -0.63731 -0.62647 -0.56303 -0.53578 -0.51286 -0.44935 -0.43877 -0.42018 -0.41370 -0.38178 -0.35458 -0.33330 -0.32400 -0.30850 -0.29866 -0.29230 -0.26984 -0.26227 -0.24787 -0.17363 -0.08439 -0.02682 0.03821 0.06210 0.08580 0.11005 0.11698 0.12246 0.13151 0.13352 0.14602 0.15999 0.17005 0.18464 0.20526 0.21156 0.21288 0.23409 0.24086 0.27461 0.29444 0.30283 0.31487 0.33492 0.35086 0.36533 0.38512 0.38812 0.41588 0.41781 0.42841 0.44178 0.47203 0.48361 0.49577 0.50269 0.51361 0.53001 0.54784 0.56815 0.58267 0.59194 0.61251 0.66554 0.71800 0.77009 0.81480 0.82952 0.88827 0.94210 0.96411 0.98516 0.99216 0.99862 1.01442 1.04460 1.09317 1.13274 1.17259 1.23386 1.27991 1.33455 1.34807 1.42253 1.44598 22.42133 22.55253 22.63419 22.65712 31.27837 31.39939 31.45450 31.46790 31.50005 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N C C C C H H H H H H H H H -0.573488 -0.039711 -0.135731 -0.359204 -0.006955 -0.362194 -0.419585 -0.371711 0.087008 0.232829 0.218746 0.227609 0.220210 0.178369 0.206538 0.276444 0.263981 0.356846 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N N N C C C C -0.033063 -0.039711 -0.135731 -0.002359 -0.006955 0.089381 0.028233 0.013196 0.087008 0.00000 2.43576963e-01 -6.67271747e-01 8.86298768e-02 1.01996646e+02 -1.60586184e+00 6.92530116e+01 5.87021465e+00 2.80483315e+00 5.39684082e+01 -6.7567 0.0003 0.0009 0.0010 4.7692 10.5187 30.8582 73.4212 89.5671 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 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 30.5348 73.3713 89.5589 120.4318 223.9036 250.1703 315.1137 335.0080 456.8126 588.0224 631.6317 702.1221 716.3853 747.5633 770.6325 850.1882 916.8166 948.4945 960.1241 1004.7164 1034.4713 1052.9068 1090.9811 1097.6149 1115.1118 1147.1850 1213.1374 1232.1051 1287.2292 1289.5016 1296.3377 1339.0168 1389.5880 1400.6500 1451.2171 1467.7789 1474.4752 1492.0213 1640.0106 2859.4313 2990.3353 2996.9721 3010.9622 3053.0174 3078.3319 3462.7044 3590.9727 3607.9881 4.4989 1.9928 4.4164 2.4667 1.3813 2.2819 3.7660 3.7418 3.2398 1.2934 6.0289 5.0559 1.2523 1.5225 2.4660 1.3414 5.5756 5.6646 2.1869 9.6411 3.3970 2.1346 2.1289 5.4020 2.2722 6.5353 1.7697 1.5299 1.3000 1.1546 1.2936 1.3761 1.4516 1.5924 1.3457 1.6775 1.5635 1.1060 1.0944 1.0715 1.0621 1.0654 1.0830 1.0987 1.1028 1.0448 1.0979 1.0845 0.0025 0.0063 0.0209 0.0211 0.0408 0.0841 0.2203 0.2474 0.3983 0.2635 1.4172 1.4685 0.3787 0.5013 0.8628 0.5713 2.7613 3.0025 1.1878 5.7341 2.1418 1.3943 1.4929 3.8344 1.6647 5.0674 1.5345 1.3684 1.2692 1.1312 1.2808 1.4537 1.6514 1.8407 1.6698 2.1293 2.0027 1.4507 1.7343 5.1620 5.5957 5.6378 5.7848 6.0339 6.1570 7.3813 8.3412 8.3181 4.6818 5.9740 0.2609 1.5289 41.4891 19.2611 3.4035 13.0834 30.8059 227.6794 17.0354 8.2737 117.5904 5.3036 6.6101 0.0933 8.7590 11.7416 4.0521 0.3219 3.6659 5.8794 4.3132 24.0387 24.9396 0.0490 1.8558 7.2605 2.8176 3.2306 11.0820 2.4653 16.2970 8.5463 17.0515 17.6358 31.6934 9.9128 40.0630 121.5274 0.1625 25.5101 46.5950 6.3229 42.4672 0.6770 0.5300 99.5994 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 0.14 0.15 -0.15 -0.07 0.17 0.14 0.03 -0.22 -0.09 0.00 0.18 0.09 0.07 -0.06 0.01 0.02 -0.01 0.00 -0.13 -0.17 0.00 -0.02 -0.02 0.00 -0.05 -0.08 0.05 0.19 -0.05 -0.02 0.00 0.16 -0.01 -0.09 -0.36 0.00 -0.34 -0.13 -0.04 -0.21 0.01 0.04 0.01 -0.20 0.02 0.15 0.14 -0.02 0.12 0.31 -0.17 0.02 0.34 -0.03 0.03 -0.01 -0.04 0.01 -0.03 0.06 -0.03 0.03 0.00 0.06 0.01 0.05 0.04 0.04 -0.01 -0.14 -0.10 -0.01 -0.08 -0.03 -0.01 0.12 0.11 0.00 -0.04 -0.01 0.11 -0.38 -0.07 -0.14 -0.13 -0.34 -0.04 -0.09 0.02 0.03 -0.02 -0.05 -0.12 0.42 0.07 0.12 0.10 0.40 0.00 0.19 0.19 -0.18 0.05 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