Gaussian 09 GINC-KIMIK2031 CBGUSER 000253267 EM64L-G09RevD.01 15-Feb-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 152.06779999999998 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,1,2,3/E:(2,3)(5,6)(7,8)(10,11)/CRV:4.3,5.2,6.2,9.1,10.1,11.1/rA:17O1O1O1NNN2N2CCCC3HHHHHH/rB:;;;;s2s4;s3s5;;s4s8;s5s8;s1s4s5;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26690.inp" -scrdir="/scratch/" chk=000253267.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 000253267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 14 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 2 2 2 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 (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 1 2 3 4 4 4 5 5 5 8 8 8 8 9 9 10 10 11 6 7 6 9 11 7 10 11 9 10 12 13 14 15 16 17 1.2016 1.1867 1.1867 1.3678 1.4989 1.453 1.3678 1.4989 1.453 1.5259 1.5259 1.1093 1.1108 1.1167 1.1137 1.1137 1.1167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 7 7 10 2 3 9 9 9 10 10 12 4 4 4 8 8 14 5 5 5 8 8 16 1 1 4 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 9 11 11 10 11 11 4 5 10 12 13 12 13 13 8 14 15 14 15 15 8 16 17 16 17 17 4 5 5 122.1914 116.0319 121.7736 122.1915 116.0319 121.7736 117.545 117.5452 109.5375 110.2136 110.6581 110.2136 110.6581 105.5035 110.4419 108.7546 108.6173 110.9711 111.3592 106.5703 110.4423 108.6175 108.7546 111.3593 110.9711 106.5697 121.929 121.929 116.1413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 6 6 6 11 11 11 6 6 9 9 10 11 7 7 7 11 11 11 7 7 10 10 10 10 10 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 9 9 9 9 9 11 11 11 11 7 7 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 8 14 15 8 14 15 1 5 1 5 3 3 8 16 17 8 16 17 1 4 1 4 4 14 15 4 14 15 4 14 15 5 16 17 5 16 17 5 16 17 0.6387 -179.98 143.5577 21.5573 -94.0498 -35.7884 -157.7887 86.6042 13.3493 -166.3723 -167.2666 13.0119 -0.6395 179.9793 -143.5583 94.0487 -21.5577 35.7877 -86.6053 157.7883 -13.3489 166.3726 167.267 -13.0114 57.0369 177.7224 -63.7331 178.4596 -60.8549 57.6896 -65.2298 55.4557 174.0002 -57.0367 63.7338 -177.7224 -178.4594 -57.6889 60.8549 65.23 -173.9995 -55.4557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 102 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 17 17 17 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= 16180 LenC2= 2922 LenP2D= 10692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.16D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00531 0.00683 0.00771 0.00783 0.01721 0.02902 0.03265 0.03323 0.04369 0.04618 0.05069 0.05550 0.05926 0.07743 0.07898 0.08708 0.09064 0.10761 0.11963 0.19839 0.20490 0.23014 0.24399 0.24998 0.24999 0.25008 0.26142 0.28628 0.29537 0.31105 0.31906 0.32090 0.32206 0.32351 0.32614 0.32695 0.35574 0.37350 0.38239 0.51395 0.54100 0.93776 1.11812 1.12690 RFO step: Lambda=-9.74802481D-07. 1 2 0.00085067 0.00000047 0.00000914 0.00000913 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.34692 2.39506 2.39506 2.73079 2.80418 2.71840 2.73082 2.80416 2.71843 2.89882 2.89878 2.08594 2.08792 2.08672 2.09324 2.09325 2.08673 2.09960 1.98892 2.19465 2.09956 1.98886 2.19474 1.95921 1.95917 1.91747 1.90802 1.92491 1.90803 1.92492 1.87998 1.91472 1.86863 1.90583 1.96394 1.94219 1.86603 1.91466 1.90584 1.86863 1.94221 1.96397 1.86603 2.15680 2.15682 1.96952 0.01976 -3.11511 2.69015 0.55412 -1.46024 -0.45902 -2.59504 1.67378 -0.04794 3.08398 3.10081 -0.05046 -0.01958 3.11510 -2.69044 1.45995 -0.55441 0.45894 -1.67386 2.59496 0.04818 -3.08374 -3.10077 0.05051 0.95064 3.02893 -1.16035 3.04442 -1.16047 0.93344 -1.17482 0.90347 2.99738 -0.95056 1.16041 -3.02884 -3.04434 -0.93337 1.16057 1.17489 -2.99732 -0.90338 -0.00006 0.00053 0.00053 -0.00030 0.00012 0.00004 -0.00030 0.00012 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00011 0.00018 0.00018 -0.00050 0.00060 0.00020 -0.00050 0.00060 0.00020 -0.00008 -0.00008 -0.00004 -0.00006 -0.00003 -0.00006 -0.00006 -0.00003 0.00018 -0.00032 0.00013 0.00018 -0.00032 0.00014 0.00027 0.00026 -0.00030 0.00001 -0.00001 0.00001 -0.00001 0.00031 -0.00003 -0.00022 -0.00018 0.00031 -0.00013 0.00025 -0.00003 -0.00018 -0.00021 -0.00013 0.00031 0.00025 0.00023 0.00023 -0.00046 0.00026 -0.00016 -0.00159 -0.00181 -0.00189 -0.00112 -0.00134 -0.00142 0.00164 0.00198 0.00120 0.00154 -0.00025 0.00018 0.00157 0.00188 0.00179 0.00110 0.00140 0.00132 -0.00164 -0.00198 -0.00119 -0.00153 0.00042 0.00032 0.00076 0.00026 0.00016 0.00060 0.00064 0.00054 0.00097 -0.00041 -0.00075 -0.00032 -0.00025 -0.00059 -0.00016 -0.00063 -0.00097 -0.00054 -0.00015 0.00038 0.00039 -0.00068 0.00008 0.00012 -0.00067 0.00008 0.00012 0.00011 0.00011 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00007 0.00027 -0.00020 -0.00007 0.00027 -0.00020 -0.00009 -0.00002 0.00005 -0.00009 0.00014 -0.00009 0.00015 -0.00016 -0.00018 -0.00034 -0.00026 0.00032 0.00023 0.00021 -0.00017 -0.00027 -0.00034 0.00023 0.00031 0.00021 -0.00012 -0.00012 0.00024 -0.00076 -0.00093 0.00025 0.00019 0.00026 0.00045 0.00039 0.00045 -0.00078 -0.00096 -0.00096 -0.00115 0.00062 0.00076 -0.00037 -0.00037 -0.00030 -0.00053 -0.00053 -0.00046 0.00085 0.00104 0.00101 0.00119 0.00047 0.00011 0.00076 0.00032 -0.00003 0.00062 0.00016 -0.00020 0.00046 -0.00043 -0.00073 -0.00009 -0.00029 -0.00059 0.00006 -0.00012 -0.00043 0.00022 -0.00004 0.00057 0.00057 -0.00118 0.00068 0.00032 -0.00118 0.00068 0.00032 0.00002 0.00002 -0.00003 -0.00005 -0.00006 -0.00007 -0.00007 -0.00007 0.00010 -0.00006 -0.00004 0.00010 -0.00007 -0.00003 0.00017 0.00024 -0.00026 -0.00008 0.00014 -0.00008 0.00014 0.00015 -0.00020 -0.00057 -0.00044 0.00062 0.00009 0.00046 -0.00019 -0.00045 -0.00056 0.00009 0.00061 0.00046 0.00009 0.00008 -0.00017 -0.00050 -0.00109 -0.00133 -0.00162 -0.00163 -0.00067 -0.00095 -0.00097 0.00086 0.00102 0.00023 0.00039 0.00037 0.00094 0.00121 0.00151 0.00150 0.00057 0.00087 0.00086 -0.00078 -0.00094 -0.00018 -0.00034 0.00089 0.00044 0.00152 0.00058 0.00013 0.00121 0.00080 0.00035 0.00143 -0.00085 -0.00148 -0.00041 -0.00054 -0.00117 -0.00010 -0.00076 -0.00139 -0.00032 2.34688 2.39563 2.39563 2.72961 2.80485 2.71872 2.72964 2.80484 2.71875 2.89884 2.89880 2.08591 2.08786 2.08666 2.09317 2.09318 2.08666 2.09970 1.98886 2.19461 2.09966 1.98879 2.19471 1.95939 1.95942 1.91722 1.90794 1.92505 1.90795 1.92506 1.88013 1.91452 1.86807 1.90539 1.96456 1.94228 1.86649 1.91447 1.90539 1.86807 1.94231 1.96459 1.86649 2.15689 2.15690 1.96935 0.01926 -3.11620 2.68881 0.55250 -1.46187 -0.45968 -2.59599 1.67282 -0.04707 3.08499 3.10104 -0.05007 -0.01921 3.11604 -2.68923 1.46146 -0.55291 0.45951 -1.67299 2.59582 0.04739 -3.08468 -3.10095 0.05017 0.95153 3.02937 -1.15883 3.04500 -1.16034 0.93465 -1.17402 0.90382 2.99880 -0.95141 1.15893 -3.02924 -3.04488 -0.93455 1.16047 1.17413 -2.99871 -0.90370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000531 0.000095 0.003847 0.000851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.959152e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 4 5 5 5 8 8 8 8 9 9 10 10 11 6 7 6 9 11 7 10 11 9 10 12 13 14 15 16 17 1.2419 1.2674 1.2674 1.4451 1.4839 1.4385 1.4451 1.4839 1.4385 1.534 1.534 1.1038 1.1049 1.1042 1.1077 1.1077 1.1042 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 6 6 9 7 7 10 2 3 9 9 9 10 10 12 4 4 4 8 8 14 5 5 5 8 8 16 1 1 4 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 9 11 11 10 11 11 4 5 10 12 13 12 13 13 8 14 15 14 15 15 8 16 17 16 17 17 4 5 5 120.2982 113.9566 125.744 120.2961 113.9534 125.7492 112.2547 112.2524 109.8632 109.3214 110.2895 109.3221 110.2898 107.715 109.7053 107.0648 109.1961 112.5257 111.2793 106.9158 109.7021 109.1966 107.0647 111.2807 112.5274 106.9158 123.5755 123.5766 112.8454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 9 11 6 6 6 11 11 11 6 6 9 9 10 11 7 7 7 11 11 11 7 7 10 10 10 10 10 12 12 12 13 13 13 9 9 9 12 12 12 13 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 9 9 9 9 9 11 11 11 11 7 7 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 8 14 15 8 14 15 1 5 1 5 3 3 8 16 17 8 16 17 1 4 1 4 4 14 15 4 14 15 4 14 15 5 16 17 5 16 17 5 16 1.132 -178.4826 154.1341 31.7488 -83.6655 -26.2997 -148.6851 95.9006 -2.7465 176.6988 177.6633 -2.8913 -1.1221 178.4821 -154.1507 83.6491 -31.7653 26.2951 -95.9051 148.6805 2.7603 -176.685 -177.6608 2.8938 54.4674 173.545 -66.4832 174.4325 -66.4898 53.4819 -67.3124 51.7652 171.737 -54.4634 66.4865 -173.5396 -174.4281 -53.4782 66.4957 67.3163 -171.7338 -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 0 152.06779999999998 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,1,2,3/E:(2,3)(5,6)(7,8)(10,11)/CRV:4.3,5.2,6.2,9.1,10.1,11.1/rA:17O1O1O1NNN2N2CCCC3HHHHHH/rB:;;;;s2s4;s3s5;;s4s8;s5s8;s1s4s5;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.891392 0.000000 3.891393 6.794529 0.000000 2.324151 2.186405 4.640868 0.000000 2.324151 4.640863 2.186409 2.466287 0.000000 2.709425 1.186666 5.802862 1.367827 3.685450 0.000000 2.709426 5.802860 1.186666 3.685453 1.367830 4.748676 0.000000 4.117292 4.065049 4.065062 2.484483 2.484485 3.696982 3.696989 0.000000 3.671557 2.723782 4.935189 1.498922 2.897344 2.510434 4.259056 1.525867 0.000000 3.671555 4.935180 2.723787 2.897341 1.498920 4.259050 2.510435 1.525865 2.492747 0.000000 1.201598 3.476083 3.476086 1.452977 1.452978 2.393020 2.393022 2.920208 2.579055 2.579053 0.000000 5.191090 4.753512 4.753522 3.449219 3.449220 4.586804 4.586808 1.109268 2.174488 2.174486 3.989620 0.000000 4.280370 4.179960 4.179985 2.790964 2.790970 3.815567 3.815581 1.110806 2.181302 2.181301 3.170528 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|13 H 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0.50773 0.24377 0.50100 0.22731 -0.0224 6.6267 -0.7328 6.6671 -81.7749 -64.8994 -58.7104 -0.0666 -0.0411 -0.0262 -13.3133 3.5622 9.7512 -0.0666 -0.0411 -0.0262 0.1766 17.9300 -3.6488 0.0699 10.0310 -9.5743 0.0407 -3.7258 -0.4994 -0.0074 -1735.4665 -614.0390 -85.8452 -2.6353 -1.8957 -1.4523 -3.2227 -1.1235 -4.5200 -338.8949 -238.1100 -112.1198 6.1781 -0.3562 -0.4167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06779999999998 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,1,2,3/E:(2,3)(5,6)(7,8)(10,11)/CRV:4.3,5.2,6.2,9.1,10.1,11.1/rA:17O1O1O1NNN2N2CCCC3HHHHHH/rB:;;;;s2s4;s3s5;;s4s8;s5s8;s1s4s5;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.987226 0.000000 3.987203 6.899915 0.000000 2.363846 2.254294 4.649803 0.000000 2.363873 4.649830 2.254275 2.396985 0.000000 2.727712 1.267412 5.912134 1.445074 3.697687 0.000000 2.727691 5.912139 1.267411 3.697662 1.445088 4.832962 0.000000 4.128994 4.110120 4.110074 2.467826 2.467751 3.786678 3.786671 0.000000 3.736951 2.676002 4.948328 1.483906 2.867143 2.540446 4.311497 1.533991 0.000000 3.737004 4.948460 2.675918 2.867262 1.483898 4.311609 2.540425 1.533968 2.511022 0.000000 1.241934 3.533129 3.533104 1.438516 1.438532 2.417789 2.417770 2.915398 2.601009 2.601077 0.000000 5.209875 4.751246 4.751219 3.419251 3.419194 4.651867 4.651871 1.103834 2.166119 2.166108 3.981892 0.000000 4.188804 4.330775 4.330840 2.784411 2.784363 3.963965 3.964066 1.104877 2.179294 2.179277 3.114321 1.783650 0.000000 4.412494 2.301011 5.952663 2.093572 3.853977 2.620570 5.289465 2.206887 1.104247 3.491117 3.405413 2.582753 2.506454 0.000000 4.256435 2.978303 5.241121 2.123647 3.312284 3.000800 4.693845 2.193955 1.107694 2.827758 3.152204 2.483223 3.103996 1.777118 0.000000 4.256529 5.241389 2.978066 3.312460 2.123650 4.694094 3.000661 2.193956 2.827803 1.107699 3.152309 2.483213 3.103995 3.864475 2.695855 0.000000 4.412496 5.952745 2.301010 3.854065 2.093564 5.289513 2.620604 2.206889 3.491131 1.104248 3.405441 2.582806 2.506434 4.368175 3.864464 1.777123 0.000000 2.1784464 0.7822983 0.5895549 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 16180 LenC2= 2922 LenP2D= 10657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.04D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -599.513365143545 -599.520071178984 -0.006706035439 -599.702574971826 -0.182503792841 -598.984774556785 0.717800415040 -599.744867700623 -0.760093143837 -599.794334345534 -0.049466644911 -599.813575178781 -0.019240833247 -599.815786382909 -0.002211204128 -599.815898313430 -0.000111930521 -599.815902150691 -0.000003837261 -599.815823611509 0.000078539182 -599.815823856614 -0.000000245106 -599.815823664493 0.000000192122 -599.815823910960 -0.000000246467 -599.815823917487 -0.000000006527 -599.815823917876 -0.000000000389 -599.815823917928 -0.000000000052 -599.815823917936 -0.000000000008 -599.815823917940 -0.000000000004 -599.815823918 19 5.981910270440e+02 -2.663211912688e+03 8.359122982728e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29188485. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.81419331e-03 2.60714063e+00 -2.88287345e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 7 7 7 6 6 6 6 1 1 1 1 1 1 0.000217538 -0.060121109 -0.002347788 -0.102378188 0.069519694 0.002283567 0.101868082 0.070251111 0.002654272 0.042117964 0.045172281 -0.007591279 -0.042419779 0.044902693 -0.007739888 0.073575328 -0.100512555 0.005121203 -0.072872772 -0.101036831 0.004854791 -0.000017621 0.003738873 0.005902596 -0.012493906 0.005773300 -0.000755645 0.012459830 0.005861751 -0.000710826 -0.000135068 0.036558828 0.002685571 0.000016725 -0.003165393 -0.003066698 0.000012762 -0.001972116 -0.003193654 0.004507657 -0.006959685 -0.002751496 0.000987641 -0.000508010 0.003713242 -0.000996816 -0.000513563 0.003710425 -0.004449377 -0.006989267 -0.002768394 0.102378188 0.038368784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -599.846119528528 -599.846143703731 -0.000024175203 -599.846140072069 0.000003631661 -599.846144513610 -0.000004441541 -599.846144741186 -0.000000227576 -599.846144872083 -0.000000130897 -599.846144879076 -0.000000006993 -599.846144881365 -0.000000002289 -599.846144881402 -0.000000000037 -599.846144881394 0.000000000008 -599.846144881397 -0.000000000003 -599.846144881 11 5.974463606308e+02 -2.646810635579e+03 8.283323025346e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29187517. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 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 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 -18.829966 -18.829965 -18.783563 -14.153453 -14.153449 -14.104464 -14.104461 -10.079134 -9.982777 -9.982767 -9.956028 -1.093228 -1.090964 -1.012922 -0.920209 -0.891357 -0.774242 -0.707041 -0.697834 -0.624116 -0.600439 -0.519185 -0.511713 -0.499061 -0.476208 -0.471542 -0.456956 -0.440698 -0.408923 -0.405770 -0.397553 -0.390076 -0.371904 -0.363463 -0.357206 -0.354724 -0.279096 -0.272444 -0.265214 -0.230769 -0.219438 -0.155032 -0.132949 -0.037333 0.025424 0.043127 0.048077 0.076594 0.076651 0.081773 0.089536 0.102894 0.116039 0.137017 0.165967 0.175921 0.177071 0.189128 0.191939 0.225378 0.227321 0.248204 0.249013 0.272103 0.288096 0.292706 0.317921 0.344642 0.349775 0.361399 0.387005 0.404585 0.426872 0.428071 0.453478 0.475946 0.482468 0.515353 0.517813 0.547342 0.597109 0.597275 0.608717 0.623557 0.668210 0.671245 0.694327 0.750182 0.759161 0.773204 0.798602 0.829078 0.833262 0.851434 0.889158 0.946295 0.952121 1.004316 1.014961 1.052363 1.086173 1.106814 1.111733 1.178942 1.245724 1.286211 1.370589 1.404914 1.552416 1.587710 1.634366 22.304976 22.448083 22.532684 22.595826 31.229796 31.298466 31.425979 31.427418 41.421928 41.438647 41.503823 29.116260 29.116539 29.116651 22.048725 22.049627 22.044218 22.044340 15.959456 15.957264 15.958351 15.956936 2.495779 2.534390 2.499925 2.235447 2.249221 1.658110 1.764246 2.168121 1.653001 2.393925 1.282345 1.553450 2.004057 2.219204 1.632566 1.332048 1.497857 1.682453 1.614311 2.259996 1.853506 1.945277 1.875018 1.422921 1.701806 2.040783 2.166960 2.408277 2.570760 2.639055 2.500015 2.562387 2.406472 2.725084 1.986084 2.285151 1.536974 2.182251 1.466726 1.661950 1.778292 1.374493 1.584368 2.553801 2.213018 1.870433 1.732840 2.093472 1.293834 1.556602 1.307548 2.147375 2.217109 1.567934 2.345804 1.360386 2.220449 1.525839 2.764308 2.643698 2.177728 2.046184 2.140505 2.809709 1.831570 1.926898 2.505884 2.245769 2.846941 2.355445 2.255238 2.400126 2.341717 2.268938 2.473403 2.427731 2.627289 2.658311 2.658477 2.509637 2.593304 2.832780 2.780166 2.857869 2.801847 2.910730 2.872187 2.906500 3.049796 2.587032 2.895218 2.860688 2.953964 3.685116 2.894548 3.693627 3.850128 4.955173 4.964469 5.130028 57.399012 57.411338 57.400102 57.377172 80.090407 80.071736 80.063763 80.076880 105.848267 105.847751 105.845706 5.974463606308D+02 PT749.600S 2018-02-15T06:47:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N N N C C C C H H H H H H -0.121432 -0.176396 -0.176395 -0.183311 -0.183298 0.099643 0.099645 -0.378898 -0.415586 -0.415606 0.330920 0.235632 0.244690 0.271693 0.248502 0.248505 0.271695 0.00000 -14.10446 -14.10446 -10.07913 -9.98278 -9.98277 -9.95603 -1.09323 -1.09096 -1.01292 -0.92021 -0.89136 -0.77424 -0.70704 -0.69783 -0.62412 -0.60044 -0.51918 -0.51171 -0.49906 -0.47621 -0.47154 -0.45696 -0.44070 -0.40892 -0.40577 -0.39755 -0.39008 -0.37190 -0.36346 -0.35721 -0.35472 -0.27910 -0.27244 -0.26521 -0.23077 -0.21944 -0.15503 -0.13295 -0.03733 0.02542 0.04313 0.04808 0.07659 0.07665 0.08177 0.08954 0.10289 0.11604 0.13702 0.16597 0.17592 0.17707 0.18913 0.19194 0.22538 0.22732 0.24820 0.24901 0.27210 0.28810 0.29271 0.31792 0.34464 0.34978 0.36140 0.38700 0.40458 0.42687 0.42807 0.45348 0.47595 0.48247 0.51535 0.51781 0.54734 0.59711 0.59727 0.60872 0.62356 0.66821 0.67124 0.69433 0.75018 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1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13257 0.85908 0.98542 0.84560 1.31622 1.03286 1.01738 0.42756 0.20423 0.34749 1.13274 0.85888 0.99398 0.92388 1.06595 1.25948 0.97087 0.27211 0.37204 0.35689 1.13274 0.85888 0.99398 0.92388 1.06849 1.25680 0.97101 0.27384 0.37016 0.35703 1.15945 0.83071 0.84723 0.73051 0.93408 0.95006 1.11954 0.11183 0.10035 0.42482 1.15945 0.83071 0.84723 0.73052 0.93376 0.95034 1.11957 0.11144 0.10067 0.42489 1.16070 0.82933 0.98379 0.87513 0.80811 1.06834 0.75053 0.00861 0.16206 0.21252 1.16070 0.82933 0.98379 0.87514 0.80754 1.06899 0.75044 0.00935 0.16118 0.21264 1.17423 0.81428 0.72250 0.64006 0.84097 0.92155 0.92105 0.01566 0.17607 0.18177 1.17428 0.81430 0.73377 0.62861 0.95180 0.74054 0.95575 0.12968 0.05403 0.20507 1.17428 0.81430 0.73377 0.62861 0.95138 0.74075 0.95597 0.12892 0.05437 0.20549 1.17446 0.81449 0.79849 0.10700 0.83774 0.86951 0.79044 0.08066 0.03240 0.14707 0.50871 0.25242 0.51021 0.24011 0.50502 0.21708 0.50922 0.23620 0.50922 0.23620 0.50502 0.21707 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N N N C C C C H H H H H H -0.168418 -0.206812 -0.206809 -0.208579 -0.208594 0.140878 0.140888 -0.408136 -0.387840 -0.387841 0.347736 0.238877 0.249685 0.277899 0.254578 0.254581 0.277907 0.00000 -9.13088882e-03 2.64080822e+00 -1.56346947e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0232 6.7123 -0.3974 6.7241 -82.2091 -64.9440 -59.1173 -0.0701 -0.0446 1.0685 -13.4523 3.8128 9.6395 -0.0701 -0.0446 1.0685 0.1192 19.2023 -0.1861 0.0610 8.7165 4.6078 0.0859 -3.3914 -2.7474 0.0465 -1789.1241 -624.5755 -82.1194 -2.7458 -1.9686 -1.5251 9.1464 -1.1764 2.6289 -346.4029 -243.5243 -112.7192 5.2034 -0.4121 -0.4526 0 -599.8461449 2.72E-9 1.944E-4 -10.0014898,2.834752,7.1667378,-0.0521007,-0.0331587,0.794419 C01 [X(C4H6N4O3)] -0.0091309 2.6408082 -0.1563469 @ 0.000001111 0.000060615 -0.000003991 -0.000441244 0.000286812 -0.000029674 0.000447510 0.000287795 -0.000029922 -0.000285332 -0.000298304 0.000020939 0.000281116 -0.000298447 0.000021686 0.000681224 -0.000098055 0.000007761 -0.000680499 -0.000095032 0.000007226 -0.000000622 -0.000035463 0.000058555 -0.000015057 0.000173314 -0.000040641 0.000013824 0.000174237 -0.000038116 0.000000012 -0.000074694 0.000024407 -0.000000697 -0.000004176 -0.000000006 -0.000000414 0.000003030 -0.000008852 -0.000012504 -0.000023131 0.000005684 0.000010387 -0.000018381 -0.000000668 -0.000010118 -0.000018327 -0.000000594 0.000011304 -0.000021793 0.000006205 152.06779999999998 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,1,2,3/E:(2,3)(5,6)(7,8)(10,11)/CRV:4.3,5.2,6.2,9.1,10.1,11.1/rA:17O1O1O1NNN2N2CCCC3HHHHHH/rB:;;;;s2s4;s3s5;;s4s8;s5s8;s1s4s5;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000253267 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H6N4O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06779999999998 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,1,2,3/E:(2,3)(5,6)(7,8)(10,11)/CRV:4.3,5.2,6.2,9.1,10.1,11.1/rA:17O1O1O1NNN2N2CCCC3HHHHHH/rB:;;;;s2s4;s3s5;;s4s8;s5s8;s1s4s5;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27247.inp" -scrdir="/scratch/" chk=000253267-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 000253267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 14 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 2 2 2 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 (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| 0.000681 0.000195 0.003073 0.001057 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.834254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 621.1858120841 122 288 122 41 41 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06779999999998 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,1,2,3/E:(2,3)(5,6)(7,8)(10,11)/CRV:4.3,5.2,6.2,9.1,10.1,11.1/rA:17O1O1O1NNN2N2CCCC3HHHHHH/rB:;;;;s2s4;s3s5;;s4s8;s5s8;s1s4s5;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.987226 0.000000 3.987204 6.899915 0.000000 2.363846 2.254294 4.649803 0.000000 2.363873 4.649830 2.254275 2.396986 0.000000 2.727711 1.267412 5.912135 1.445073 3.697687 0.000000 2.727691 5.912138 1.267411 3.697661 1.445087 4.832962 0.000000 4.128994 4.110120 4.110074 2.467826 2.467751 3.786678 3.786670 0.000000 3.736952 2.676002 4.948329 1.483907 2.867144 2.540446 4.311497 1.533991 0.000000 3.737004 4.948460 2.675919 2.867262 1.483899 4.311609 2.540425 1.533968 2.511023 0.000000 1.241934 3.533129 3.533104 1.438516 1.438532 2.417789 2.417770 2.915397 2.601009 2.601077 0.000000 5.209875 4.751246 4.751219 3.419251 3.419194 4.651867 4.651871 1.103834 2.166119 2.166108 3.981892 0.000000 4.188804 4.330775 4.330840 2.784412 2.784364 3.963966 3.964066 1.104877 2.179295 2.179278 3.114322 1.783650 0.000000 4.412494 2.301011 5.952664 2.093573 3.853978 2.620570 5.289465 2.206888 1.104248 3.491118 3.405413 2.582753 2.506455 0.000000 4.256436 2.978303 5.241121 2.123648 3.312285 3.000801 4.693845 2.193956 1.107694 2.827758 3.152204 2.483222 3.103996 1.777119 0.000000 4.256529 5.241388 2.978067 3.312460 2.123651 4.694094 3.000661 2.193956 2.827803 1.107699 3.152309 2.483213 3.103995 3.864475 2.695854 0.000000 4.412496 5.952745 2.301010 3.854065 2.093564 5.289513 2.620603 2.206889 3.491131 1.104248 3.405442 2.582806 2.506434 4.368176 3.864464 1.777123 0.000000 C4H6N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06779999999998 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,1,2,3/E:(2,3)(5,6)(7,8)(10,11)/CRV:4.3,5.2,6.2,9.1,10.1,11.1/rA:17O1O1O1NNN2N2CCCC3HHHHHH/rB:;;;;s2s4;s3s5;;s4s8;s5s8;s1s4s5;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;; 2.1784463 0.7822983 0.5895549 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= 16180 LenC2= 2922 LenP2D= 10657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.04D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -599.504805660252 -599.451981441990 0.052824218263 -599.567990453582 -0.116009011592 -598.316386248048 1.251604205534 -599.722757047338 -1.406370799290 -599.770224755474 -0.047467708135 -599.784636814619 -0.014412059145 -599.845411481476 -0.060774666857 -599.846191140581 -0.000779659105 -599.846247625944 -0.000056485363 -599.846250867155 -0.000003241211 -599.846147606778 0.000103260377 -599.846147769909 -0.000000163132 -599.846147535091 0.000000234818 -599.846147847080 -0.000000311989 -599.846147860991 -0.000000013911 -599.846147862573 -0.000000001581 -599.846147862788 -0.000000000215 -599.846147862877 -0.000000000089 -599.846147862890 -0.000000000013 -599.846147863 20 5.974463511708e+02 -2.646810582674e+03 8.283322715561e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29187717. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29178441. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.15D-15 1.85D-09 XBig12= 4.24D+02 1.69D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.15D-15 1.85D-09 XBig12= 3.30D+02 5.73D+00. 51 vectors produced by pass 2 Test12= 6.15D-15 1.85D-09 XBig12= 9.88D-01 1.45D-01. 51 vectors produced by pass 3 Test12= 6.15D-15 1.85D-09 XBig12= 6.48D-04 3.16D-03. 42 vectors produced by pass 4 Test12= 6.15D-15 1.85D-09 XBig12= 1.45D-07 5.16D-05. 9 vectors produced by pass 5 Test12= 6.15D-15 1.85D-09 XBig12= 9.55D-12 4.50D-07. 2 vectors produced by pass 6 Test12= 6.15D-15 1.85D-09 XBig12= 2.84D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 257 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.882 0.000 83.669 0.000 -3.070 46.488 305.780 0.000 165.736 -0.003 -12.011 76.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT464.600S 2018-02-15T06:49:48.000+01:00 -18.82997 -18.82996 -18.78356 -14.15345 -14.15345 -14.10446 -14.10446 -10.07913 -9.98278 -9.98277 -9.95603 -1.09323 -1.09096 -1.01292 -0.92021 -0.89136 -0.77424 -0.70704 -0.69783 -0.62412 -0.60044 -0.51918 -0.51171 -0.49906 -0.47621 -0.47154 -0.45696 -0.44070 -0.40892 -0.40577 -0.39755 -0.39008 -0.37190 -0.36346 -0.35721 -0.35472 -0.27910 -0.27244 -0.26521 -0.23077 -0.21944 -0.15503 -0.13295 -0.03733 0.02542 0.04313 0.04808 0.07659 0.07665 0.08177 0.08953 0.10289 0.11604 0.13702 0.16597 0.17592 0.17707 0.18913 0.19194 0.22538 0.22732 0.24820 0.24901 0.27211 0.28810 0.29271 0.31791 0.34465 0.34977 0.36140 0.38700 0.40458 0.42687 0.42807 0.45348 0.47595 0.48247 0.51535 0.51781 0.54734 0.59711 0.59727 0.60872 0.62356 0.66821 0.67125 0.69433 0.75018 0.75916 0.77321 0.79860 0.82908 0.83326 0.85143 0.88916 0.94629 0.95212 1.00431 1.01497 1.05236 1.08617 1.10682 1.11173 1.17894 1.24572 1.28622 1.37059 1.40491 1.55242 1.58771 1.63437 22.30498 22.44808 22.53268 22.59583 31.22980 31.29847 31.42598 31.42742 41.42193 41.43865 41.50382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N N N C C C C H H H H H H -0.168415 -0.206809 -0.206807 -0.208577 -0.208602 0.140880 0.140891 -0.408091 -0.387885 -0.387873 0.347743 0.238872 0.249675 0.277910 0.254585 0.254586 0.277916 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N N N C C C C -0.168415 -0.206809 -0.206807 -0.208577 -0.208602 0.140880 0.140891 0.080456 0.144610 0.144630 0.347743 0.00000 8.05418297e-05 2.64332953e+00 -1.05499662e-01 1.30882044e+02 4.01579668e-04 8.36685457e+01 -4.91952780e-04 -3.07045277e+00 4.64881576e+01 -12.1135 -5.8131 -5.6381 0.0006 0.0009 0.0009 13.5155 41.1717 159.9096 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 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 11.5718 41.0909 159.9089 202.5491 210.9245 262.7347 280.7505 323.8040 345.6490 363.7400 372.3460 471.9526 473.7694 620.6117 694.1488 718.3152 734.5322 736.0398 845.5289 877.6352 937.3660 974.8839 1013.0226 1088.8556 1110.9670 1171.2039 1198.2047 1207.2273 1263.5378 1272.4621 1331.2131 1346.7526 1359.5463 1398.4892 1408.8199 1463.8161 1479.8121 1486.8537 1655.2153 2992.1278 2992.2941 3018.8602 3060.1686 3062.5221 3087.6113 2.7342 12.3836 6.8578 9.8789 11.6278 2.9631 7.8606 5.5894 11.1055 2.7920 7.5315 7.6494 3.6235 3.2269 10.9902 8.7132 6.8619 6.0390 2.8866 1.3504 2.2016 6.0279 3.8320 1.6342 2.0505 3.0548 1.1794 9.5387 1.1889 1.8494 1.5881 1.6069 1.5718 7.4131 5.6045 1.0866 1.0999 1.0779 12.7926 1.0645 1.0634 1.0621 1.0979 1.0972 1.1042 0.0002 0.0123 0.1033 0.2388 0.3048 0.1205 0.3650 0.3453 0.7817 0.2176 0.6152 1.0039 0.4792 0.7323 3.1200 2.6488 2.1813 1.9276 1.2159 0.6128 1.1397 3.3754 2.3169 1.1415 1.4911 2.4689 0.9977 8.1907 1.1184 1.7643 1.6581 1.7172 1.7117 8.5422 6.5539 1.3718 1.4191 1.4040 20.6499 5.6152 5.6100 5.7032 6.0577 6.0630 6.2024 0.1167 1.7027 1.0573 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