Gaussian 09 GINC-KIMIK2133 CBGUSER 000076835 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:11,10,9,7,12,8,6,5,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.2,10.1,11.1,12.1/rA:16O1O1O1NN2C3C3C3C3C3C3C2HHHH/rB:;;s1s2;;s4;s6;s5s7;s6;s8;s9s10;s3s5;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21322.inp" -scrdir="/scratch/" chk=000076835.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000076835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 7 8 9 9 10 10 11 4 4 12 6 8 12 7 9 8 13 10 11 14 11 15 16 1.2547 1.2547 1.1766 1.4202 1.3987 1.1792 1.3948 1.3948 1.3948 1.088 1.395 1.3949 1.0871 1.3947 1.0871 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 8 4 4 7 6 6 8 5 5 7 6 6 11 8 8 11 9 9 10 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 6 6 12 7 9 9 8 13 13 7 10 10 11 14 14 11 15 15 10 16 16 122.044 118.9752 118.9808 112.6894 120.0401 119.9649 119.9948 120.0043 121.3634 118.6321 120.0263 119.9762 119.9975 120.0074 122.0434 117.9491 120.0 120.6563 119.3436 119.9959 120.0257 119.9784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 3 3 12 12 5 5 2 2 -1 -2 180.0105 estimate D2E/DX2|estimate D2E/DX2 180.0117 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 1 1 2 2 12 12 4 4 9 9 4 4 7 7 6 6 13 13 5 5 7 7 6 6 14 14 8 8 15 15 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 7 9 7 9 7 10 8 13 8 13 11 14 11 14 5 10 5 10 11 15 11 15 10 16 10 16 9 16 9 16 179.8766 -0.0029 -0.1413 179.9793 -90.0318 90.0067 -179.8749 0.2713 0.0046 -179.8493 179.8768 -0.1053 -0.0027 -179.9848 -179.9689 -0.0074 -0.1111 179.8504 179.9698 0.1089 0.0083 -179.8526 0.0036 179.9692 179.9864 -0.048 -0.0064 -179.972 179.8564 -0.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 16 16 16 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= 3240 NPrTT= 17284 LenC2= 3016 LenP2D= 10991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.30D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01275 0.01437 0.01720 0.01947 0.02149 0.02156 0.02157 0.02158 0.02159 0.02160 0.02182 0.02324 0.06724 0.09471 0.12692 0.14491 0.15993 0.16005 0.16036 0.20721 0.22075 0.23258 0.25022 0.25040 0.25405 0.26881 0.33029 0.35086 0.35154 0.35254 0.35284 0.42260 0.42858 0.45903 0.46516 0.46584 0.47306 0.52130 0.79146 0.81530 1.13464 1.15631 RFO step: Lambda=-8.88330231D-07. 1 2 3 0.00179748 0.00000627 0.00000004 0.00002633 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.43760 2.43799 2.30373 2.81266 2.60594 2.28275 2.66052 2.66683 2.67975 2.06497 2.69077 2.66578 2.06443 2.66451 2.06780 2.06797 2.16865 2.05598 2.05856 3.13358 2.06424 2.07505 2.14390 2.06632 2.09692 2.11994 2.09342 2.09802 2.09174 2.05862 2.09051 2.13406 2.09591 2.07948 2.10779 2.10988 2.08912 2.08418 3.14497 3.14785 3.14087 -0.00034 -0.00072 3.14126 -1.54659 1.59565 -3.14105 0.00008 0.00014 3.14127 3.14152 0.00030 0.00034 -3.14089 -3.14152 -0.00056 0.00054 3.14150 3.14147 -0.00010 0.00052 -3.14106 -0.00039 3.14115 3.14083 -0.00082 -0.00003 -3.14157 3.14154 0.00000 -0.00005 -0.00006 0.00009 0.00041 0.00035 -0.00018 -0.00006 -0.00007 0.00003 0.00001 0.00004 0.00002 0.00000 -0.00006 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00006 -0.00004 -0.00009 0.00013 -0.00005 0.00000 0.00005 0.00014 -0.00007 -0.00007 -0.00006 -0.00002 0.00008 0.00009 -0.00007 -0.00002 -0.00004 0.00005 -0.00001 -0.00015 -0.00013 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00032 0.00031 0.00020 0.00014 0.00032 0.00031 0.00005 0.00005 0.00005 -0.00002 0.00006 -0.00005 0.00001 0.00002 -0.00001 0.00002 -0.00010 0.00008 0.00002 0.00168 -0.00009 -0.00012 0.00020 -0.00021 -0.00008 0.00029 0.00005 -0.00011 0.00006 -0.00008 -0.00029 0.00038 0.00004 -0.00015 0.00011 -0.00001 0.00001 0.00000 -0.00017 -0.00054 -0.00028 -0.00029 -0.00001 -0.00002 0.00011 0.00002 0.00000 -0.00009 0.00001 -0.00008 -0.00010 -0.00003 -0.00011 -0.00004 0.00004 0.00014 0.00013 0.00023 -0.00009 -0.00008 -0.00018 -0.00018 0.00007 0.00012 -0.00001 0.00004 0.00007 0.00003 0.00007 0.00002 -0.00019 -0.00020 0.00009 0.00097 -0.00005 -0.00061 -0.00018 -0.00019 0.00007 0.00000 0.00011 0.00007 -0.00001 -0.00015 0.00007 -0.00005 0.00007 -0.00009 0.00002 0.00418 -0.00015 -0.00034 0.00049 -0.00017 -0.00001 0.00017 0.00048 -0.00017 -0.00031 -0.00025 -0.00011 0.00037 0.00040 -0.00033 -0.00007 -0.00016 0.00026 -0.00010 -0.00109 -0.00328 0.00005 0.00019 -0.00027 -0.00014 0.00046 -0.00038 0.00009 0.00005 -0.00005 -0.00009 -0.00023 -0.00035 -0.00008 -0.00020 -0.00056 0.00028 -0.00052 0.00032 0.00047 0.00044 -0.00037 -0.00039 0.00000 0.00000 0.00012 0.00012 0.00023 0.00022 0.00026 0.00025 0.00013 0.00012 0.00029 0.00111 0.00028 -0.00030 -0.00013 -0.00014 0.00012 -0.00002 0.00017 0.00002 0.00000 -0.00014 0.00006 -0.00002 -0.00003 -0.00001 0.00004 0.00586 -0.00023 -0.00046 0.00070 -0.00037 -0.00009 0.00046 0.00053 -0.00028 -0.00025 -0.00034 -0.00041 0.00074 0.00044 -0.00048 0.00004 -0.00018 0.00027 -0.00009 -0.00125 -0.00382 -0.00022 -0.00010 -0.00028 -0.00016 0.00057 -0.00036 0.00009 -0.00004 -0.00005 -0.00017 -0.00033 -0.00037 -0.00020 -0.00024 -0.00051 0.00041 -0.00038 0.00054 0.00039 0.00036 -0.00054 -0.00057 0.00007 0.00012 0.00011 0.00016 0.00030 0.00025 0.00033 0.00028 2.43773 2.43811 2.30402 2.81377 2.60622 2.28244 2.66039 2.66669 2.67987 2.06495 2.69095 2.66580 2.06442 2.66437 2.06786 2.06794 2.16862 2.05597 2.05859 3.13944 2.06400 2.07458 2.14460 2.06595 2.09683 2.12040 2.09396 2.09774 2.09149 2.05828 2.09010 2.13480 2.09635 2.07901 2.10783 2.10970 2.08939 2.08409 3.14372 3.14403 3.14064 -0.00044 -0.00100 3.14110 -1.54602 1.59528 -3.14097 0.00004 0.00009 3.14110 3.14120 -0.00007 0.00014 -3.14113 3.14115 -0.00015 0.00015 -3.14115 -3.14133 0.00026 -0.00003 3.14156 -0.00032 3.14127 3.14094 -0.00066 0.00027 -3.14132 -3.14132 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000406 0.000083 0.008472 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.101827e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 5 6 6 7 7 8 9 9 10 10 11 4 4 12 6 8 12 7 9 8 13 10 11 14 11 15 16 1.2899 1.2901 1.2191 1.4884 1.379 1.208 1.4079 1.4112 1.4181 1.0927 1.4239 1.4107 1.0924 1.41 1.0942 1.0943 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = -0.0001|-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 1 1 2 8 4 4 7 6 6 8 5 5 7 6 6 11 8 8 11 9 9 10 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 6 6 12 7 9 9 8 13 13 7 10 10 11 14 14 11 15 15 10 16 16 124.2543 117.7991 117.9466 179.5411 118.2721 118.8914 122.8365 118.3914 120.1448 121.4638 119.9444 120.2078 119.8478 117.9502 119.7773 122.2725 120.0869 119.1456 120.7674 120.8871 119.6979 119.415 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 3 12 5 2 -1 180.1935 -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 1 1 2 2 12 12 4 4 9 9 4 4 7 7 6 6 13 13 5 5 7 7 6 6 14 14 8 8 15 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 8 8 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 7 9 7 9 7 10 8 13 8 13 11 14 11 14 5 10 5 10 11 15 11 15 10 16 10 16 9 16 9 179.9584 -0.0194 -0.0411 179.981 -88.6128 91.4237 -179.9692 0.0046 0.0078 179.9815 179.9961 0.0172 0.0193 -179.9596 180.0043 -0.0322 0.0309 -180.0055 -180.0069 -0.0058 0.0296 180.0307 -0.0221 179.9748 179.9562 -0.0469 -0.0018 -179.9987 -180.003 -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 0 160.0865 AuxInfo=1/0/N:11,10,9,7,12,8,6,5,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.2,10.1,11.1,12.1/rA:16O1O1O1NN2C3C3C3C3C3C3C2HHHH/rB:;;s1s2;;s4;s6;s5s7;s6;s8;s9s10;s3s5;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.195216 0.000000 7.145866 6.083329 0.000000 1.254704 1.254671 6.065236 0.000000 5.966797 4.999098 2.355787 4.857927 0.000000 2.305981 2.306020 5.054752 1.420164 3.694257 0.000000 3.570155 2.728552 3.901105 2.438386 2.419559 1.394835 0.000000 4.721480 4.122555 3.170014 3.714630 1.398720 2.415927 1.394776 0.000000 2.726883 3.569504 5.541851 2.437421 4.188318 1.394786 2.415820 2.789598 0.000000 4.940729 4.941672 3.900316 4.209888 2.419131 2.789725 2.415974 1.394986 2.415846 0.000000 4.121037 4.721569 5.054062 3.714118 3.693899 2.416019 2.789695 2.415980 1.394888 1.394748 0.000000 6.477073 5.442152 1.176609 5.367665 1.179178 4.268149 3.025478 2.149254 4.769239 3.024802 4.267588 0.000000 3.936303 2.449335 3.905779 2.688884 2.628549 2.170033 1.088011 2.140915 3.410846 3.392595 3.877481 3.114298 0.000000 2.459646 3.945863 6.555212 2.698635 5.274892 2.176298 3.414355 3.876228 1.087129 3.386772 2.132843 5.832409 4.331068 0.000000 6.003107 6.008716 3.935516 5.296903 2.662521 3.876748 3.405488 2.161980 3.396549 1.087075 2.147805 3.147283 4.292716 4.272517 0.000000 4.779693 5.682127 5.811504 4.589418 4.570173 3.400501 3.875909 3.400195 2.154507 2.153877 1.086214 5.093969 4.963674 2.448022 2.470226 0.000000 1.8452341 0.5863929 0.4755267 -10.06443 -10.00008 -9.98989 -9.95215 -9.95056 -9.94875 -9.94835 -1.15580 -1.07431 -0.98497 -0.97143 -0.84627 -0.77647 -0.73434 -0.67510 -0.62446 -0.58342 -0.52611 -0.50201 -0.49656 -0.48569 -0.47744 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87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13268 0.85888 0.98636 0.92173 1.00690 1.28033 1.03108 0.24017 0.38865 0.34674 1.13268 0.85888 0.98640 0.92053 1.36749 0.90816 1.04319 0.43916 0.18349 0.35322 1.13257 0.85906 0.99408 0.81412 1.11988 1.18027 1.07984 0.30986 0.35992 0.24467 1.15952 0.83050 0.89793 0.58438 1.00819 0.98392 0.98123 0.14199 0.10201 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-444.0641 -368.2614 -139.5970 19.0028 15.6769 -8.0059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,10,9,7,12,8,6,5,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.2,10.1,11.1,12.1/rA:16O1O1O1NN2C3C3C3C3C3C3C2HHHH/rB:;;s1s2;;s4;s6;s5s7;s6;s8;s9s10;s3s5;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.280731 0.000000 8.316554 6.962485 0.000000 1.289920 1.290129 7.110070 0.000000 6.037002 5.034408 2.427050 4.908199 0.000000 2.381177 2.383185 6.040465 1.488396 3.691489 0.000000 3.642696 2.761691 4.679084 2.486475 2.421734 1.407885 0.000000 4.807591 4.179206 3.806039 3.783299 1.379006 2.427274 1.418064 0.000000 2.773425 3.652622 6.654057 2.497311 4.227056 1.411226 2.475562 2.848063 0.000000 5.019738 5.018132 4.685924 4.284565 2.430025 2.796175 2.459322 1.423896 2.453615 0.000000 4.182901 4.800965 6.057383 3.780398 3.714145 2.418203 2.836532 2.455309 1.410668 1.409999 0.000000 7.158752 5.947318 1.219081 5.981506 1.207977 4.850498 3.516389 2.586963 5.434997 3.525209 4.870660 0.000000 3.967446 2.418407 4.553215 2.686666 2.689645 2.172873 1.092733 2.196040 3.456650 3.459854 3.929025 3.531367 0.000000 2.431595 3.976865 7.746132 2.696353 5.319114 2.171705 3.453238 3.940114 1.092448 3.455312 2.197530 6.527056 4.339580 0.000000 6.092887 6.086232 4.518882 5.378735 2.661142 3.890362 3.444768 2.177726 3.447216 1.094234 2.182652 3.500956 4.360262 4.367446 0.000000 4.847007 5.774452 6.827941 4.665397 4.594787 3.414978 3.930826 3.443528 2.171894 2.168239 1.094320 5.687202 5.023344 2.536275 2.507250 0.000000 1.9272928 0.4885331 0.3897418 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= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 17284 LenC2= 2973 LenP2D= 10774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.20D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -603.140602134276 -603.251110118736 -0.110507984460 -603.398802853881 -0.147692735145 -602.765763641310 0.633039212571 -603.382330617275 -0.616566975965 -603.430384230456 -0.048053613182 -603.450906183496 -0.020521953040 -603.457474250881 -0.006568067385 -603.457728441338 -0.000254190458 -603.457741403562 -0.000012962224 -603.457742869782 -0.000001466221 -603.457677249404 0.000065620378 -603.457677293615 -0.000000044211 -603.457677324528 -0.000000030913 -603.457677356067 -0.000000031539 -603.457677375172 -0.000000019105 -603.457677376750 -0.000000001578 -603.457677377127 -0.000000000377 -603.457677377161 -0.000000000034 -603.457677377166 -0.000000000005 -603.457677377 20 6.019290707459e+02 -2.670542235242e+03 8.354822233358e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227702. IVT= 69526 IEndB= 69526 NGot= 4160749568 MDV= 4126595147 LenX= 4126595147 LenY= 4126578322 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02894604e+00 -1.47784007e+00 7.11243579e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 -0.039731641 -0.028198067 -0.013921962 0.010778535 0.048691119 0.012217465 0.035826566 0.022425683 -0.043180086 -0.004607059 0.003599440 -0.000151109 -0.042764352 -0.029943518 0.086192774 0.025325033 -0.018444108 0.000779473 0.002983901 0.017025537 0.005172465 -0.034977232 -0.018185508 0.014389641 -0.013547777 -0.016562278 -0.006044446 0.007513056 -0.014947734 -0.000528172 -0.000148411 -0.002845716 -0.001026577 0.058250361 0.035531641 -0.055017810 -0.003781132 0.004082099 0.000955724 -0.006480050 0.003797130 -0.000387300 0.005800721 -0.001129447 0.001741810 -0.000440518 -0.004896271 -0.001191889 0.086192774 0.025302634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -603.500960333544 -603.500993021412 -0.000032687868 -603.500989218749 0.000003802664 -603.500993419779 -0.000004201031 -603.500993572506 -0.000000152726 -603.500993703095 -0.000000130589 -603.500993731605 -0.000000028510 -603.500993733032 -0.000000001427 -603.500993733199 -0.000000000167 -603.500993733205 -0.000000000006 -603.500993733202 0.000000000003 -603.500993733 11 6.008363635643e+02 -2.622003354697e+03 8.120309014694e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227702. IVT= 69526 IEndB= 69526 NGot= 4160749568 MDV= 4126595147 LenX= 4126595147 LenY= 4126578322 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829851 -18.814542 -18.814484 -14.225205 -14.068538 -10.063246 -10.014531 -9.995878 -9.958374 -9.957495 -9.955042 -9.954710 -1.124215 -1.028056 -0.969104 -0.920981 -0.837083 -0.768520 -0.741391 -0.667077 -0.647983 -0.582591 -0.532072 -0.495445 -0.482798 -0.479814 -0.474825 -0.446878 -0.444676 -0.441116 -0.429657 -0.417884 -0.379536 -0.377721 -0.364701 -0.321017 -0.283178 -0.280993 -0.277980 -0.269192 -0.251986 -0.246087 -0.152730 -0.093913 -0.069621 -0.016821 0.006491 0.023299 0.047891 0.075475 0.093116 0.103407 0.108466 0.123037 0.129781 0.159146 0.163967 0.192323 0.197891 0.211790 0.223243 0.239032 0.249731 0.273909 0.283638 0.291257 0.293538 0.307740 0.314783 0.327325 0.337694 0.342919 0.357794 0.366842 0.373779 0.382668 0.417281 0.439426 0.458692 0.478000 0.502746 0.518676 0.530766 0.548262 0.567443 0.575970 0.602272 0.608167 0.611793 0.629911 0.663344 0.671913 0.695615 0.719047 0.744520 0.776950 0.785180 0.806984 0.821784 0.886300 0.889838 0.903324 0.925497 0.938229 1.016819 1.033457 1.120925 1.180610 1.214656 1.253725 1.308777 1.356380 1.415418 1.531785 1.597334 1.727931 22.213020 22.336524 22.491396 22.513398 22.593437 22.632520 22.719956 31.326972 31.457881 41.433683 41.442525 41.538927 29.117698 29.116618 29.116902 22.046802 22.042905 15.954431 15.957798 15.954791 15.953256 15.954708 15.955258 15.954994 2.499997 2.765866 2.819752 2.177807 1.647970 1.887348 1.716310 1.974548 1.753007 1.582526 2.177344 1.609760 1.704287 1.607291 1.753608 2.312233 2.605435 1.454609 1.237758 1.678141 1.257780 1.422483 1.458986 1.604694 2.196592 2.201347 1.523816 2.369095 2.589214 1.702417 2.431233 1.652877 1.786998 2.380556 2.195993 2.477779 2.609943 2.034831 1.850744 1.607846 1.277735 1.398353 1.755167 1.753590 2.417210 2.059808 1.839588 1.126177 1.537093 1.856266 1.249052 1.604793 1.770804 1.463456 1.358766 2.013241 1.400460 1.577239 1.522265 1.815105 1.517230 2.226707 2.533903 1.524805 2.034942 1.423440 2.610139 1.874592 2.055409 2.637692 2.368037 2.343325 2.990395 2.522307 2.234598 2.294398 2.252605 2.581193 2.639059 2.422789 2.441126 2.338947 2.882951 2.483700 2.459483 2.298468 2.423877 3.864031 3.780414 2.951329 2.896701 2.937060 3.047985 3.036318 2.554540 2.830090 2.686431 2.683617 3.689126 4.014529 3.017411 4.852928 4.883269 5.361624 57.412836 57.404225 57.408079 57.406236 57.394328 57.397475 57.382183 80.066818 80.067593 105.851646 105.845770 105.838602 6.008363635643D+02 PT825.800S 2017-06-10T01:39:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C H H H H -0.193510 -0.193182 -0.094265 0.024803 -0.045848 0.414599 -0.514678 0.362208 -0.390455 -0.379712 -0.157894 0.051733 0.306294 0.294908 0.264479 0.250520 0.00000 -10.06325 -10.01453 -9.99588 -9.95837 -9.95749 -9.95504 -9.95471 -1.12422 -1.02806 -0.96910 -0.92098 -0.83708 -0.76852 -0.74139 -0.66708 -0.64798 -0.58259 -0.53207 -0.49545 -0.48280 -0.47981 -0.47483 -0.44688 -0.44468 -0.44112 -0.42966 -0.41788 -0.37954 -0.37772 -0.36470 -0.32102 -0.28318 -0.28099 -0.27798 -0.26919 -0.25199 -0.24609 -0.15273 -0.09391 -0.06962 -0.01682 0.00649 0.02330 0.04789 0.07547 0.09312 0.10341 0.10847 0.12304 0.12978 0.15915 0.16397 0.19232 0.19789 0.21179 0.22324 0.23903 0.24973 0.27391 0.28364 0.29126 0.29354 0.30774 0.31478 0.32733 0.33769 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13277 0.85881 0.99243 0.93095 0.99139 1.25623 1.03614 0.24344 0.38836 0.36755 1.13277 0.85881 0.99237 0.93087 1.36863 0.88050 1.03489 0.44792 0.18493 0.36679 1.13263 0.85902 0.99260 0.84301 1.05137 1.14347 1.15568 0.23304 0.35710 0.39126 1.15967 0.83046 0.89561 0.64684 0.98555 0.96144 0.96034 0.13778 0.08943 0.31042 1.15890 0.83142 0.81544 0.52792 1.00770 1.08329 1.07580 -0.18089 0.25242 0.36135 1.17441 0.81400 0.77151 0.34601 0.82785 0.90231 0.83948 -0.13009 -0.19566 0.22448 1.17435 0.81401 0.75460 0.58259 0.89786 0.96691 0.76082 0.14353 0.19141 0.20997 1.17434 0.81423 0.76429 0.28354 0.83479 0.92812 0.83031 -0.04451 -0.21153 0.20449 1.17438 0.81409 0.75631 0.56692 0.96640 0.90320 0.74559 0.14802 0.08605 0.21149 1.17441 0.81405 0.75901 0.55909 0.94913 0.90417 0.75216 0.14783 0.09062 0.22618 1.17441 0.81416 0.75809 0.52479 0.90714 0.95140 0.74927 -0.08911 0.11925 0.23573 1.17436 0.81467 0.77373 0.34812 0.91871 0.82979 0.80921 0.15094 0.14544 0.13612 0.50277 0.19013 0.50558 0.20168 0.51107 0.22689 0.51295 0.23854 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C H H H H -0.198074 -0.198495 -0.159193 0.022467 0.066648 0.425698 -0.496034 0.421940 -0.372454 -0.376658 -0.145129 -0.101099 0.307094 0.292738 0.262042 0.248510 0.00000 6.01406584e-01 -1.61601717e+00 -1.12533360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5286 -4.1075 -0.2860 4.3921 -92.1218 -63.7965 -67.5365 -0.2493 -0.0406 0.2118 -17.6368 10.6884 6.9484 -0.2493 -0.0406 0.2118 -19.7227 -28.4915 -1.7027 1.3624 -49.2066 -4.7651 -1.4597 6.7169 -3.9829 0.1049 -2999.0480 -664.8213 -68.8170 -179.4191 -16.6652 -48.1562 -17.9529 -7.7549 -24.5845 -566.4764 -391.8065 -139.0266 -13.1820 -0.7707 -24.1019 0 -603.5009937 4.387E-9 1.648E-4 -13.1125562,7.9465658,5.1659904,-0.1853169,-0.0301719,0.1574584 C01 [X(C7H4N2O3)] 0.6014066 -1.6160172 -0.1125334 @ 0.000052947 0.000013848 -0.000006925 0.000008118 -0.000059012 -0.000006644 0.000058118 0.000097680 -0.000083382 -0.000400565 0.000271888 0.000031137 0.000577926 0.000025057 -0.000155843 0.000530494 -0.000340214 -0.000018107 -0.000118480 0.000016345 -0.000003664 -0.000290619 0.000068855 0.000063322 -0.000101308 0.000034861 -0.000020000 -0.000170983 -0.000022977 -0.000011112 0.000074861 -0.000028519 -0.000006720 -0.000235368 -0.000147671 0.000215279 -0.000018701 0.000006588 0.000005961 -0.000022996 0.000048949 0.000009858 0.000033905 0.000002380 -0.000009732 0.000022650 0.000011944 -0.000003427 160.0865 AuxInfo=1/0/N:11,10,9,7,12,8,6,5,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.2,10.1,11.1,12.1/rA:16O1O1O1NN2C3C3C3C3C3C3C2HHHH/rB:;;s1s2;;s4;s6;s5s7;s6;s8;s9s10;s3s5;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000076835 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H4N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:11,10,9,7,12,8,6,5,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.2,10.1,11.1,12.1/rA:16O1O1O1NN2C3C3C3C3C3C3C2HHHH/rB:;;s1s2;;s4;s6;s5s7;s6;s8;s9s10;s3s5;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11860.inp" -scrdir="/scratch/" chk=000076835-Freq.chk nprocshared=8 mem=31GB #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 000076835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000602 0.000174 0.051379 0.012417 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.306729e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 605.6350750162 128 304 128 42 42 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,10,9,7,12,8,6,5,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.2,10.1,11.1,12.1/rA:16O1O1O1NN2C3C3C3C3C3C3C2HHHH/rB:;;s1s2;;s4;s6;s5s7;s6;s8;s9s10;s3s5;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.280732 0.000000 8.316554 6.962486 0.000000 1.289921 1.290129 7.110070 0.000000 6.037002 5.034409 2.427050 4.908199 0.000000 2.381177 2.383186 6.040465 1.488395 3.691489 0.000000 3.642696 2.761691 4.679084 2.486475 2.421734 1.407885 0.000000 4.807591 4.179206 3.806039 3.783299 1.379006 2.427275 1.418064 0.000000 2.773425 3.652622 6.654058 2.497311 4.227056 1.411227 2.475563 2.848063 0.000000 5.019737 5.018132 4.685925 4.284565 2.430025 2.796175 2.459322 1.423896 2.453615 0.000000 4.182900 4.800966 6.057384 3.780398 3.714145 2.418203 2.836532 2.455309 1.410668 1.410000 0.000000 7.158752 5.947317 1.219081 5.981506 1.207977 4.850498 3.516389 2.586962 5.434998 3.525210 4.870661 0.000000 3.967446 2.418408 4.553215 2.686665 2.689644 2.172873 1.092732 2.196039 3.456651 3.459853 3.929024 3.531366 0.000000 2.431595 3.976865 7.746131 2.696353 5.319114 2.171705 3.453238 3.940113 1.092447 3.455312 2.197529 6.527055 4.339580 0.000000 6.092887 6.086233 4.518882 5.378735 2.661142 3.890362 3.444769 2.177726 3.447216 1.094234 2.182653 3.500956 4.360261 4.367445 0.000000 4.847006 5.774452 6.827941 4.665396 4.594787 3.414978 3.930826 3.443528 2.171893 2.168238 1.094320 5.687202 5.023343 2.536275 2.507249 0.000000 C7H4N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,10,9,7,12,8,6,5,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.2,10.1,11.1,12.1/rA:16O1O1O1NN2C3C3C3C3C3C3C2HHHH/rB:;;s1s2;;s4;s6;s5s7;s6;s8;s9s10;s3s5;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 1.9272923 0.4885331 0.3897418 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= 3240 NPrTT= 17284 LenC2= 2973 LenP2D= 10774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 7.20D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -603.169526206925 -603.268688371750 -0.099162164825 -603.332617842415 -0.063929470666 -602.154167234226 1.178450608189 -603.367927704680 -1.213760470454 -603.409077643483 -0.041149938803 -603.458617361880 -0.049539718397 -603.431123463662 0.027493898217 -603.494711808775 -0.063588345113 -603.500534634417 -0.005822825642 -603.500963319800 -0.000428685383 -603.500974690046 -0.000011370246 -603.500984780661 -0.000010090615 -603.500982755401 0.000002025259 -603.500984936120 -0.000002180718 -603.500984976382 -0.000000040263 -603.500985038021 -0.000000061639 -603.500985057750 -0.000000019729 -603.500985058709 -0.000000000959 -603.500985058751 -0.000000000042 -603.500985058738 0.000000000013 -603.500985059 21 6.008364277376e+02 -2.622003460545e+03 8.120309727326e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227910. IVT= 69734 IEndB= 69734 NGot= 4160749568 MDV= 4126594939 LenX= 4126594939 LenY= 4126578114 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163174. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.08D-15 1.96D-09 XBig12= 5.20D+02 1.52D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.08D-15 1.96D-09 XBig12= 3.28D+02 4.28D+00. 48 vectors produced by pass 2 Test12= 7.08D-15 1.96D-09 XBig12= 7.28D-01 1.64D-01. 48 vectors produced by pass 3 Test12= 7.08D-15 1.96D-09 XBig12= 1.01D-03 4.47D-03. 47 vectors produced by pass 4 Test12= 7.08D-15 1.96D-09 XBig12= 2.91D-07 9.62D-05. 15 vectors produced by pass 5 Test12= 7.08D-15 1.96D-09 XBig12= 2.77D-11 6.84D-07. 2 vectors produced by pass 6 Test12= 7.08D-15 1.96D-09 XBig12= 9.36D-15 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 256 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.702 13.602 109.973 0.033 -0.019 36.475 387.667 70.351 273.061 0.098 -0.114 51.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT314.700S 2017-06-10T01:39:48.000+02:00 -18.82985 -18.81454 -18.81448 -14.22520 -14.06854 -10.06324 -10.01453 -9.99588 -9.95837 -9.95749 -9.95504 -9.95471 -1.12421 -1.02806 -0.96910 -0.92098 -0.83708 -0.76852 -0.74139 -0.66708 -0.64798 -0.58259 -0.53207 -0.49544 -0.48280 -0.47981 -0.47482 -0.44688 -0.44468 -0.44112 -0.42966 -0.41788 -0.37953 -0.37772 -0.36470 -0.32102 -0.28318 -0.28099 -0.27798 -0.26919 -0.25198 -0.24609 -0.15273 -0.09391 -0.06962 -0.01682 0.00649 0.02330 0.04789 0.07547 0.09312 0.10340 0.10846 0.12303 0.12979 0.15915 0.16396 0.19232 0.19790 0.21179 0.22328 0.23903 0.24973 0.27392 0.28366 0.29125 0.29353 0.30774 0.31478 0.32735 0.33769 0.34300 0.35778 0.36685 0.37377 0.38266 0.41730 0.43943 0.45870 0.47800 0.50274 0.51868 0.53075 0.54827 0.56745 0.57596 0.60227 0.60816 0.61183 0.62991 0.66334 0.67193 0.69564 0.71903 0.74453 0.77694 0.78518 0.80697 0.82176 0.88630 0.88983 0.90334 0.92549 0.93823 1.01681 1.03346 1.12091 1.18059 1.21465 1.25369 1.30879 1.35640 1.41542 1.53179 1.59733 1.72793 22.21302 22.33652 22.49140 22.51340 22.59344 22.63252 22.71996 31.32697 31.45788 41.43369 41.44252 41.53893 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C H H H H -0.198075 -0.198502 -0.159195 0.022486 0.066622 0.425659 -0.495963 0.421985 -0.372522 -0.376692 -0.145142 -0.101069 0.307066 0.292765 0.262059 0.248520 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.198075 -0.198502 -0.159195 0.022486 0.066622 0.425659 -0.188897 0.421985 -0.079758 -0.114633 0.103377 -0.101069 0.00000 -4.76667407e-01 1.66089987e+00 -5.17297650e-05 1.72701780e+02 1.36023978e+01 1.09973470e+02 3.25581415e-02 -1.88479760e-02 3.64751424e+01 -45.6276 -7.0003 -5.6101 -0.0009 -0.0004 -0.0003 1.9410 50.4527 79.2434 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 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 -45.6192 50.4509 79.2395 163.8714 200.1481 252.3898 348.5592 400.7258 416.2166 428.6374 482.1049 488.0459 526.6876 532.4858 651.2422 679.6101 706.3969 724.5517 815.0272 848.1274 931.0391 941.1992 985.7109 998.2473 1072.1091 1082.6418 1123.8254 1173.5446 1216.6327 1279.4033 1371.5260 1376.9901 1429.2248 1443.0921 1542.4040 1577.5306 1620.2356 2396.7649 3154.6745 3174.4406 3188.5001 3193.7763 11.5875 14.1131 7.9799 5.6206 10.3287 5.3248 11.7781 8.8607 6.9664 3.3034 12.3722 12.6050 6.4117 5.3849 7.6941 2.3961 5.0230 10.8814 1.4459 7.6682 1.5131 1.4101 6.1787 1.3526 1.6209 1.8155 4.4112 1.1297 9.6440 1.3399 5.5339 10.6305 3.2894 2.8649 8.0355 6.8429 7.2713 12.7439 1.0883 1.0954 1.0930 1.0968 0.0142 0.0212 0.0295 0.0889 0.2438 0.1998 0.8431 0.8383 0.7110 0.3576 1.6943 1.7689 1.0479 0.8996 1.9226 0.6520 1.4768 3.3657 0.5659 3.2499 0.7728 0.7359 3.5371 0.7941 1.0977 1.2538 3.2825 0.9167 8.4106 1.2923 6.1332 11.8759 3.9588 3.5152 11.2632 10.0334 11.2466 43.1323 6.3814 6.5034 6.5473 6.5916 0.4675 0.4567 0.0038 1.1825 3.3610 0.0577 0.2719 3.9364 1.7620 0.5248 13.7741 14.7604 0.4216 5.7986 4.2349 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