Gaussian 09 GINC-KIMIK2019 CBGUSER 000192837 EM64L-G09RevD.01 18-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 112.0883 1 1 AuxInfo=1/0/N:6,8,9,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2/rA:16N2N1C3C3C3CC3C3C3HHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s7s8;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22445.inp" -scrdir="/scratch/" chk=000192837.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 000192837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 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 (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 1 3 3 3 4 5 5 6 6 6 7 7 8 8 9 2 4 4 5 6 7 8 10 11 12 13 9 14 9 15 16 1.114 1.3761 1.4311 1.4018 1.4792 1.4304 1.3933 1.0988 1.1041 1.1041 1.1098 1.3786 1.0955 1.4131 1.0997 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 3 3 3 8 3 3 3 11 11 12 4 4 9 5 5 9 7 7 8 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 3 7 7 8 10 10 11 12 13 12 13 13 9 14 14 9 15 15 8 16 16 117.4368 120.9778 121.5854 120.3688 118.4447 121.1865 121.3515 119.2527 119.3957 113.4424 113.4421 112.7682 107.7413 104.3181 104.3179 119.1269 120.1082 120.7649 120.6245 119.9694 119.4061 120.2737 120.2683 119.458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 2 2 1 1 4 4 11 11 -1 -2 180.0064 estimate D2E/DX2|estimate D2E/DX2 179.9987 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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 3 3 3 3 10 10 4 4 14 14 5 5 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 1 7 1 7 8 10 8 10 11 12 13 11 12 13 9 14 9 14 9 15 9 15 8 16 8 16 7 16 7 16 179.9947 -0.0031 -0.005 179.9973 0.0011 -179.9993 -179.9993 0.0004 -61.6751 61.6943 -179.9907 118.3252 -118.3053 0.0097 -179.995 0.0054 0.0028 -179.9968 0.0012 -179.9982 -179.9985 0.0021 -0.0005 -179.9999 179.9991 -0.0002 -0.0015 179.9979 179.9979 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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= 2346 NPrTT= 12145 LenC2= 2285 LenP2D= 8592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 7.26D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01041 0.01516 0.01682 0.01770 0.01981 0.02020 0.02034 0.02070 0.02107 0.02126 0.02200 0.07032 0.07366 0.07770 0.14703 0.15775 0.16000 0.16000 0.16003 0.16021 0.16040 0.21990 0.22498 0.23820 0.25008 0.25560 0.32471 0.32999 0.33236 0.33672 0.33790 0.33851 0.34157 0.35287 0.38035 0.39629 0.42486 0.43768 0.46467 0.48253 0.49922 1.35893 RFO step: Lambda=-9.18274798D-07. 1 2 3 0.00131632 0.00000445 0.00000000 0.00000433 0.00000022 0.00000022 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 A25 A26 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 2.18889 2.60151 2.72836 2.66688 2.85132 2.70910 2.67613 2.06766 2.09191 2.09191 2.07871 2.64315 2.06740 2.68833 2.06856 2.06578 2.00782 2.13152 2.14385 2.05837 2.05319 2.17162 2.12576 2.06899 2.08844 1.95294 1.95292 1.93319 1.87472 1.87300 1.87300 2.05342 2.10577 2.12400 2.11747 2.08217 2.08354 2.09028 2.09123 2.10167 3.13272 3.14023 3.14154 -0.00009 -0.00001 3.14155 0.00005 -3.14156 3.14159 -0.00001 -1.05235 1.05261 -3.14148 2.08929 -2.08893 0.00017 -3.14154 0.00001 0.00010 -3.14154 -0.00001 3.14157 -3.14159 -0.00001 -0.00005 3.14155 3.14159 0.00000 0.00001 -3.14159 -3.14157 0.00001 0.00066 -0.00011 0.00015 -0.00011 0.00013 -0.00005 0.00019 -0.00002 -0.00002 -0.00002 0.00000 0.00009 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 -0.00008 0.00005 0.00004 0.00000 0.00006 -0.00006 -0.00004 -0.00004 -0.00005 0.00007 0.00004 0.00004 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00004 -0.00002 -0.00003 0.00005 -0.00003 -0.00018 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00012 -0.00007 0.00013 -0.00009 0.00001 0.00018 -0.00008 0.00013 0.00013 -0.00001 0.00021 -0.00002 0.00035 -0.00012 -0.00012 -0.00022 0.00012 0.00011 -0.00022 -0.00033 0.00056 -0.00004 -0.00037 0.00041 -0.00036 -0.00036 -0.00023 -0.00028 0.00066 0.00066 -0.00037 0.00017 0.00019 0.00006 -0.00001 -0.00006 0.00001 -0.00011 0.00009 -0.00046 -0.00066 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00045 -0.00043 0.00001 0.00043 -0.00044 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00000 0.00050 -0.00036 0.00057 -0.00016 0.00016 0.00006 -0.00023 -0.00023 -0.00008 0.00001 0.00002 -0.00054 0.00011 0.00009 0.00001 -0.00008 0.00007 -0.00020 0.00058 -0.00038 0.00008 0.00079 -0.00087 0.00006 0.00008 -0.00025 0.00078 -0.00033 -0.00032 0.00034 -0.00022 -0.00012 0.00007 -0.00035 0.00028 -0.00012 -0.00004 0.00017 0.00105 -0.00577 0.00016 0.00034 0.00002 0.00021 -0.00017 -0.00013 -0.00003 0.00001 -0.00048 0.00062 0.00008 -0.00063 0.00047 -0.00007 -0.00017 -0.00001 -0.00035 -0.00019 0.00002 0.00007 -0.00002 0.00003 0.00018 0.00016 0.00001 -0.00001 -0.00002 0.00000 -0.00007 -0.00005 0.00058 -0.00012 0.00043 -0.00023 0.00049 -0.00015 0.00034 -0.00002 -0.00010 -0.00010 -0.00009 0.00022 0.00000 -0.00019 -0.00001 -0.00003 -0.00021 0.00004 0.00018 -0.00042 0.00025 0.00018 0.00004 0.00042 -0.00046 -0.00031 -0.00029 -0.00049 0.00050 0.00033 0.00034 -0.00003 -0.00005 0.00008 0.00013 -0.00036 0.00022 -0.00011 -0.00015 0.00026 0.00059 -0.00643 0.00018 0.00038 0.00003 0.00022 -0.00018 -0.00015 -0.00003 0.00001 -0.00003 0.00019 0.00009 -0.00019 0.00003 -0.00007 -0.00020 -0.00001 -0.00039 -0.00020 0.00002 0.00007 -0.00002 0.00003 0.00019 0.00017 0.00001 -0.00001 -0.00002 0.00000 -0.00007 -0.00005 2.18948 2.60140 2.72880 2.66666 2.85180 2.70895 2.67647 2.06764 2.09181 2.09181 2.07862 2.64337 2.06739 2.68815 2.06855 2.06575 2.00761 2.13155 2.14402 2.05795 2.05344 2.17180 2.12580 2.06941 2.08798 1.95264 1.95264 1.93271 1.87522 1.87333 1.87333 2.05338 2.10572 2.12408 2.11761 2.08182 2.08376 2.09017 2.09108 2.10193 3.13331 3.13380 -3.14146 0.00028 0.00003 -3.14141 -0.00014 3.14148 3.14156 -0.00001 -1.05238 1.05280 -3.14138 2.08910 -2.08890 0.00010 3.14145 0.00000 -0.00029 3.14144 0.00002 -3.14154 3.14158 0.00003 0.00014 -3.14147 -3.14158 -0.00001 -0.00002 -3.14159 3.14154 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000661 0.000093 0.008521 0.001317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193124e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 3 3 3 4 5 5 6 6 6 7 7 8 8 9 2 4 4 5 6 7 8 10 11 12 13 9 14 9 15 16 1.1583 1.3767 1.4438 1.4113 1.5089 1.4336 1.4161 1.0942 1.107 1.107 1.1 1.3987 1.094 1.4226 1.0946 1.0932 -DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 4 4 5 1 1 3 3 3 8 3 3 3 11 11 12 4 4 9 5 5 9 7 7 8 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 3 7 7 8 10 10 11 12 13 12 13 13 9 14 14 9 15 15 8 16 16 115.0397 122.127 122.8333 117.9362 117.6391 124.4247 121.7969 118.5445 119.6586 111.8955 111.8942 110.7638 107.4135 107.3153 107.3149 117.6521 120.6516 121.6963 121.3223 119.2998 119.3779 119.7644 119.8189 120.4167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 2 1 4 11 -1 179.4914 -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 5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 3 3 3 3 10 10 4 4 14 14 5 5 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 1 7 1 7 8 10 8 10 11 12 13 11 12 13 9 14 9 14 9 15 9 15 8 16 8 16 7 16 7 -180.0031 -0.0053 -0.0003 -180.0025 0.0026 180.002 179.9998 -0.0008 -60.2953 60.31 -179.9933 119.7077 -119.687 0.0097 180.0033 0.0006 0.0055 180.0028 -0.0003 -180.0011 180.0003 -0.0005 -0.0027 -180.0024 -180.0001 0.0003 0.0003 -180.0 180.0011 -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 0 112.0883 AuxInfo=1/0/N:6,8,9,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2/rA:16N2N1C3C3C3CC3C3C3HHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s7s8;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 1.114031 0.000000 2.435769 3.442726 0.000000 1.376083 2.490114 1.431121 0.000000 3.687815 4.758010 1.401842 2.421171 0.000000 2.889314 3.561945 1.479215 2.532860 2.515042 0.000000 2.411391 3.411689 2.492847 1.430417 2.817830 3.848807 0.000000 4.163189 5.277120 2.436989 2.787336 1.393307 3.797520 2.421016 0.000000 3.664507 4.724903 2.842567 2.422014 2.438033 4.321726 1.378556 1.413080 0.000000 4.589873 5.604449 2.162849 3.423194 1.098793 2.730237 3.916387 2.156747 3.429127 0.000000 2.931553 3.394799 2.169442 2.898525 3.261398 1.104071 4.248626 4.466643 4.864494 3.495349 0.000000 2.931736 3.394966 2.169441 2.898649 3.261284 1.104074 4.248734 4.466564 4.864513 3.495155 1.783492 0.000000 3.987404 4.667001 2.165760 3.473026 2.648484 1.109844 4.658248 4.039641 4.866594 2.391530 1.748370 1.748369 0.000000 2.648433 3.400785 3.481644 2.195109 3.913318 4.726150 1.095541 3.420913 2.155384 5.011919 5.014054 5.014220 5.624535 0.000000 5.262849 6.376737 3.429507 3.887051 2.163684 4.677656 3.410050 1.099723 2.175363 2.481994 5.367480 5.367350 4.723133 4.320974 0.000000 4.560227 5.558763 3.940659 3.426470 3.425957 5.419869 2.152511 2.174819 1.098381 4.323633 5.944983 5.945011 5.940389 2.492594 2.493210 0.000000 2.8186829 1.5184023 0.9930296 -10.10213 -10.09427 -10.09315 -10.06174 -1.31548 -1.03607 -0.95317 -0.90375 -0.84100 -0.79872 -0.75069 -0.70162 -0.68726 -0.67630 -0.63198 -0.61403 -0.60447 -0.57676 -0.55978 -0.55915 -0.51929 -0.51089 -0.49542 -0.49309 -0.44018 -0.41732 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.15954 0.83039 0.90385 0.51118 1.05731 0.96656 0.98948 -0.03927 0.28818 0.28537 1.16069 0.82916 0.98653 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-0.0009 -191.7959 -152.9362 -101.8986 -0.0011 0.0033 3.4019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:6,8,9,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2/rA:16N2N1C3C3C3CC3C3C3HHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s7s8;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 1.158313 0.000000 2.417036 3.451608 0.000000 1.376662 2.534950 1.443787 0.000000 3.665943 4.772544 1.411253 2.408511 0.000000 2.891796 3.558500 1.508851 2.584212 2.564634 0.000000 2.404472 3.446575 2.545572 1.433596 2.853157 3.923806 0.000000 4.147068 5.305380 2.470467 2.770482 1.416146 3.868039 2.440444 0.000000 3.667439 4.773639 2.899336 2.423376 2.474648 4.407912 1.398697 1.422606 0.000000 4.564754 5.610528 2.159749 3.409891 1.094156 2.769213 3.947015 2.176262 3.459237 0.000000 2.905393 3.352235 2.178945 2.922085 3.299617 1.106989 4.287277 4.518273 4.921838 3.538882 0.000000 2.905563 3.353396 2.178931 2.922163 3.299489 1.106992 4.287348 4.518173 4.921819 3.538687 1.784465 0.000000 3.972616 4.656033 2.159505 3.489853 2.668637 1.100007 4.704533 4.082037 4.921140 2.414179 1.777719 1.777717 0.000000 2.644674 3.432009 3.525365 2.202554 3.946766 4.786692 1.094018 3.445515 2.182022 5.040775 5.034455 5.034571 5.659908 0.000000 5.241703 6.400015 3.450414 3.865104 2.172771 4.736272 3.426940 1.094636 2.179426 2.493264 5.413278 5.413143 4.756187 4.347917 0.000000 4.560031 5.604425 3.992319 3.423514 3.462564 5.500999 2.161477 2.189407 1.093163 4.356892 5.996315 5.996294 5.992217 2.517161 2.513077 0.000000 2.7554764 1.5047370 0.9793059 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= 103 103 103 103 103 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 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= 2346 NPrTT= 12145 LenC2= 2284 LenP2D= 8574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 7.99D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -379.428840536305 -378.395368952738 1.033471583567 -379.410825040357 -1.015456087619 -379.521966797924 -0.111141757567 -379.608815904627 -0.086849106703 -379.626916857505 -0.018100952877 -379.630598371667 -0.003681514162 -379.630977463333 -0.000379091666 -379.630999305165 -0.000021841832 -379.631000102233 -0.000000797068 -379.631037475469 -0.000037373237 -379.631037452077 0.000000023393 -379.631037556313 -0.000000104236 -379.631037581357 -0.000000025044 -379.631037584422 -0.000000003066 -379.631037584708 -0.000000000286 -379.631037584726 -0.000000000018 -379.631037584735 -0.000000000009 -379.631037585 18 3.780673094137e+02 -1.658647494703e+03 5.065421004361e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15902470. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.14093820e-02 5.40095917e-02 2.68492857e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.109148404 -0.015305591 -0.000003998 0.109217825 0.013367303 0.000003791 0.006947190 -0.003660559 -0.000000037 -0.012765384 0.005391181 -0.000000076 -0.001801931 -0.013178300 -0.000000498 0.006878709 -0.027301927 -0.000001533 0.020669738 0.012724978 -0.000001824 -0.016508261 0.006565079 0.000003310 -0.017919275 0.008415144 -0.000000514 0.003352218 0.002237446 -0.000000232 0.002771829 0.003140603 -0.001236158 0.002771098 0.003140407 0.001236969 -0.001258344 0.006469283 0.000000854 -0.000103235 -0.000374507 0.000001246 0.003518139 0.000191912 -0.000001639 0.003378089 -0.001822452 0.000000339 0.109217825 0.023673115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -379.635855792055 -379.638338258522 -0.002482466467 -379.638384886136 -0.000046627614 -379.638391028208 -0.000006142072 -379.638385266478 0.000005761730 -379.638419270863 -0.000034004385 -379.638423701463 -0.000004430600 -379.638477772624 -0.000054071161 -379.638477858630 -0.000000086007 -379.638477841427 0.000000017203 -379.638477862368 -0.000000020940 -379.638477862546 -0.000000000178 -379.638477862589 -0.000000000044 -379.638477862604 -0.000000000015 -379.638477862604 0.000000000000 -379.638477863 15 3.777115893499e+02 -1.651636713218e+03 5.033184227732e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15902029. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 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= 5460 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 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 -14.375094 -14.351481 -10.184828 -10.137127 -10.123228 -10.107132 -10.099174 -10.097363 -10.065856 -1.279557 -1.031716 -0.947311 -0.901247 -0.837015 -0.798576 -0.748498 -0.700523 -0.667543 -0.662572 -0.631070 -0.612723 -0.598032 -0.577628 -0.558605 -0.554578 -0.523243 -0.509524 -0.499017 -0.498321 -0.438686 -0.418171 -0.325960 -0.324860 -0.229078 -0.213708 -0.114398 -0.094795 -0.067948 -0.044240 -0.035997 -0.025617 -0.017341 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1.079170 1.220431 1.418174 1.374750 1.313183 1.398068 1.392208 1.488691 1.886948 1.641667 1.367863 2.175008 2.295069 1.500665 1.729995 1.450407 1.504430 2.129941 2.468637 1.588229 1.967892 2.245591 1.548624 2.079198 1.855794 3.077004 2.087512 1.822133 3.455711 2.441652 2.165926 2.323605 3.090516 3.047268 2.980392 2.834865 2.931002 2.924419 2.768291 2.512788 2.704604 2.810458 2.563473 3.484957 2.921918 2.820129 3.526572 2.849453 57.412651 57.411092 57.404164 57.400154 57.396151 57.386106 57.380550 80.070668 80.064175 3.777115893499D+02 PT299.100S 2017-10-18T15:24:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C C H H H H H H H 0.047426 0.171494 0.376464 0.231039 -0.337594 -0.806288 -0.309886 -0.168507 -0.174899 0.287793 0.268048 0.268064 0.282462 0.289863 0.284825 0.289698 1.00000 -10.10713 -10.09917 -10.09736 -10.06586 -1.27956 -1.03172 -0.94731 -0.90125 -0.83701 -0.79858 -0.74850 -0.70052 -0.66754 -0.66257 -0.63107 -0.61272 -0.59803 -0.57763 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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 -14.37509 -14.35148 -10.18483 -10.13713 -10.12323 -10.10713 -10.09917 -10.09736 -10.06586 -1.27956 -1.03172 -0.94731 -0.90125 -0.83701 -0.79858 -0.74850 -0.70052 -0.66754 -0.66257 -0.63107 -0.61272 -0.59803 -0.57763 -0.55860 -0.55458 -0.52324 -0.50952 -0.49902 -0.49832 -0.43869 -0.41817 -0.32596 -0.32486 -0.22908 -0.21371 -0.11440 -0.09480 -0.06795 -0.04424 -0.03600 -0.02562 -0.01734 -0.01270 -0.00128 0.01953 0.03173 0.04584 0.06492 0.07287 0.09728 0.10965 0.11475 0.12661 0.15048 0.15698 0.16540 0.18079 0.19008 0.19792 0.20099 0.21265 0.21462 0.22708 0.23920 0.24917 0.28056 0.28074 0.31028 0.32550 0.34844 0.37457 0.42264 0.42463 0.42956 0.43861 0.48531 0.50940 0.53868 0.60954 0.64147 0.72889 0.74941 0.76004 0.80563 0.82699 0.89922 0.90336 0.95185 0.97065 1.02892 1.06241 1.08681 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0.50736 0.20769 0.50637 0.20148 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C C H H H H H H H 0.025938 0.156402 0.341555 0.252392 -0.327132 -0.767616 -0.305293 -0.168375 -0.176717 0.287480 0.265348 0.265389 0.278864 0.294659 0.284951 0.292154 1.00000 -3.82353943e-02 5.50528724e-02 5.37328398e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0972 0.1399 0.0001 0.1704 -30.6881 -33.4544 -51.8313 -0.8658 0.0007 0.0004 7.9698 5.2036 -13.1734 -0.8658 0.0007 0.0004 -20.7250 6.9997 0.0022 -2.3186 5.7825 0.0031 9.0351 1.3544 0.0022 -0.0007 -734.8042 -438.9265 -58.4220 9.8007 0.0674 13.0456 0.0086 0.0469 0.0009 -194.1473 -155.5036 -104.3218 0.0065 0.0161 5.0334 0 -379.6384779 5.918E-9 1.758E-4 5.9253594,3.8687247,-9.7940842,-0.6436911,0.0005565,0.0003084 C01 [X(C7H7N2)] -0.0260809 0.1647092 0.0001105 @ -0.000767250 -0.000056574 -0.000145415 0.000662318 0.000022818 0.000076378 -0.000226219 -0.000078033 0.000021310 0.000092262 0.000230749 0.000040736 0.000265327 -0.000186912 -0.000010146 0.000233992 -0.000168467 0.000006648 0.000113718 -0.000036059 0.000020961 -0.000097959 0.000216306 0.000001700 -0.000160661 -0.000035854 -0.000008139 -0.000047938 0.000041371 -0.000002340 -0.000051214 0.000025893 -0.000010445 -0.000051500 0.000024897 0.000007102 -0.000040371 0.000023643 -0.000001054 0.000010029 0.000005955 0.000002654 0.000020575 -0.000036957 0.000003474 0.000044891 0.000007223 -0.000003423 112.0883 AuxInfo=1/0/N:6,8,9,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2/rA:16N2N1C3C3C3CC3C3C3HHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s7s8;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000192837 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H7N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.0883 1 1 AuxInfo=1/0/N:6,8,9,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2/rA:16N2N1C3C3C3CC3C3C3HHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s7s8;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22810.inp" -scrdir="/scratch/" chk=000192837-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 000192837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 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 (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| 0.000755 0.000173 0.004151 0.001050 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -9.772633e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 390.9682331562 104 244 104 31 31 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 0 112.0883 AuxInfo=1/0/N:6,8,9,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2/rA:16N2N1C3C3C3CC3C3C3HHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s7s8;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 1.158314 0.000000 2.417035 3.451608 0.000000 1.376661 2.534950 1.443787 0.000000 3.665943 4.772544 1.411254 2.408512 0.000000 2.891795 3.558500 1.508851 2.584212 2.564633 0.000000 2.404471 3.446574 2.545571 1.433595 2.853156 3.923806 0.000000 4.147067 5.305380 2.470467 2.770482 1.416146 3.868038 2.440444 0.000000 3.667438 4.773640 2.899336 2.423376 2.474648 4.407912 1.398698 1.422605 0.000000 4.564754 5.610528 2.159749 3.409891 1.094156 2.769212 3.947014 2.176262 3.459237 0.000000 2.905393 3.352235 2.178945 2.922086 3.299617 1.106989 4.287277 4.518273 4.921838 3.538882 0.000000 2.905563 3.353396 2.178932 2.922164 3.299490 1.106992 4.287347 4.518174 4.921819 3.538687 1.784465 0.000000 3.972617 4.656033 2.159506 3.489854 2.668637 1.100007 4.704533 4.082038 4.921141 2.414180 1.777719 1.777717 0.000000 2.644674 3.432010 3.525365 2.202555 3.946766 4.786692 1.094019 3.445515 2.182022 5.040775 5.034456 5.034572 5.659909 0.000000 5.241703 6.400016 3.450414 3.865105 2.172771 4.736272 3.426940 1.094637 2.179426 2.493264 5.413279 5.413144 4.756188 4.347917 0.000000 4.560030 5.604425 3.992319 3.423514 3.462563 5.500998 2.161477 2.189406 1.093163 4.356892 5.996315 5.996294 5.992217 2.517161 2.513077 0.000000 C7H7N2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:6,8,9,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.2/rA:16N2N1C3C3C3CC3C3C3HHHHHHH/rB:s1;;s1s3;s3;s3;s4;s5;s7s8;s5;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;; 2.7554770 1.5047371 0.9793060 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= 2346 NPrTT= 12145 LenC2= 2284 LenP2D= 8574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 7.99D-04 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -379.436869256024 -378.426752742035 1.010116513989 -379.431887188363 -1.005134446328 -379.535113377156 -0.103226188792 -379.610437325604 -0.075323948448 -379.632354190252 -0.021916864649 -379.637938904165 -0.005584713913 -379.638484194023 -0.000545289859 -379.638522426206 -0.000038232183 -379.638523666022 -0.000001239816 -379.638483720680 0.000039945342 -379.638483676507 0.000000044173 -379.638483779528 -0.000000103021 -379.638483796010 -0.000000016482 -379.638483798635 -0.000000002625 -379.638483799488 -0.000000000852 -379.638483799592 -0.000000000104 -379.638483799592 0.000000000000 -379.638483799599 -0.000000000007 -379.638483800 19 3.777114314301e+02 -1.651636300964e+03 5.033181525779e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15902201. IVT= 52450 IEndB= 52450 NGot= 939524096 MDV= 924563117 LenX= 924563117 LenY= 924551860 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= 5460 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15896425. 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= 5460 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= 4.44D-15 1.96D-09 XBig12= 6.19D+02 2.15D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.44D-15 1.96D-09 XBig12= 2.86D+02 3.73D+00. 48 vectors produced by pass 2 Test12= 4.44D-15 1.96D-09 XBig12= 1.63D+00 1.84D-01. 48 vectors produced by pass 3 Test12= 4.44D-15 1.96D-09 XBig12= 6.74D-04 5.82D-03. 32 vectors produced by pass 4 Test12= 4.44D-15 1.96D-09 XBig12= 1.15D-07 5.08D-05. 5 vectors produced by pass 5 Test12= 4.44D-15 1.96D-09 XBig12= 8.15D-12 3.78D-07. 1 vectors produced by pass 6 Test12= 4.44D-15 1.96D-09 XBig12= 9.57D-16 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 230 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.274 5.025 91.156 0.017 0.003 37.024 383.108 39.837 186.724 0.088 0.016 54.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT335.600S 2017-10-18T15:25:42.000+02:00 -14.37510 -14.35148 -10.18483 -10.13714 -10.12324 -10.10714 -10.09918 -10.09737 -10.06586 -1.27956 -1.03172 -0.94731 -0.90125 -0.83702 -0.79858 -0.74850 -0.70053 -0.66754 -0.66258 -0.63107 -0.61272 -0.59804 -0.57764 -0.55861 -0.55458 -0.52325 -0.50953 -0.49902 -0.49832 -0.43869 -0.41818 -0.32596 -0.32486 -0.22908 -0.21372 -0.11440 -0.09480 -0.06796 -0.04425 -0.03601 -0.02563 -0.01735 -0.01270 -0.00128 0.01950 0.03173 0.04585 0.06489 0.07279 0.09727 0.10963 0.11466 0.12660 0.15048 0.15697 0.16538 0.18078 0.19006 0.19792 0.20097 0.21264 0.21456 0.22707 0.23919 0.24918 0.28054 0.28074 0.31026 0.32549 0.34842 0.37455 0.42265 0.42463 0.42960 0.43861 0.48533 0.50940 0.53869 0.60954 0.64147 0.72888 0.74940 0.76004 0.80564 0.82700 0.89917 0.90335 0.95179 0.97064 1.02893 1.06240 1.08678 1.11401 1.18712 1.28529 22.07527 22.32686 22.36915 22.42667 22.44750 22.48109 22.56606 31.02282 31.28834 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C C H H H H H H H 0.025923 0.156379 0.341360 0.252495 -0.327050 -0.767621 -0.305390 -0.168340 -0.176689 0.287488 0.265365 0.265406 0.278879 0.294693 0.284945 0.292158 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C 0.025923 0.156379 0.341360 0.252495 -0.039562 0.042028 -0.010697 0.116605 0.115468 1.00000 4.31531961e-02 -1.61108720e-01 1.10349145e-04 1.34274116e+02 5.02539296e+00 9.11562016e+01 1.66891363e-02 3.21379295e-03 3.70236065e+01 -11.3920 -3.2281 -0.0006 -0.0004 -0.0004 10.0863 73.9785 124.2795 146.5695 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 73.9124 124.2717 146.5688 210.2918 328.9561 380.1720 440.1782 453.1849 531.3291 557.6120 588.2013 681.7624 705.7559 773.9984 809.4114 877.7234 975.6464 984.3174 1017.6466 1038.2225 1042.1092 1103.7238 1175.0245 1195.0521 1213.5290 1294.6164 1377.5992 1406.3873 1414.8358 1462.2095 1466.6965 1476.2585 1542.9775 1587.5445 2101.7222 2983.5253 3057.3425 3121.1996 3162.3836 3170.7957 3178.3700 3193.4399 1.0444 4.3782 6.6040 3.4391 3.2211 3.8396 6.9840 2.9667 5.7722 6.1670 7.5141 2.8625 5.3570 1.3126 5.0390 1.2584 1.3498 1.6547 1.3999 2.1392 1.5578 2.8407 2.3056 1.0834 2.4975 1.4804 4.9646 1.3330 1.7693 1.5942 1.0421 1.5821 5.2935 5.6474 13.8479 1.0408 1.0972 1.0968 1.0897 1.0910 1.0965 1.1015 0.0034 0.0398 0.0836 0.0896 0.2054 0.3270 0.7973 0.3590 0.9601 1.1298 1.5317 0.7839 1.5721 0.4633 1.9451 0.5712 0.7570 0.9446 0.8542 1.3585 0.9967 2.0389 1.8756 0.9116 2.1670 1.4618 5.5511 1.5534 2.0867 2.0082 1.3209 2.0315 7.4252 8.3859 36.0401 5.4583 6.0427 6.2952 6.4205 6.4628 6.5264 6.6184 1.3548 0.0084 0.2570 2.3784 0.0624 0.2211 2.2176 10.4961 1.1649 2.6631 1.0434 7.1295 1.4367 82.0750 0.9146 0.0006 0.2757 0.4409 0.2282 3.1443 9.1904 15.4692 55.2442 2.0468 35.2533 2.8352 31.1677 28.2227 4.2165 10.0549 27.4983 68.3653 22.5021 112.8817 233.1681 1.0960 1.8488 2.7611 0.6627 1.2899 1.1582 1.1362 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 -0.41 -0.29 0.35 0.41 0.29 0.35 0.00 0.00 -0.50 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.28 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 0.00 -0.24 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.32 -0.05 -0.16 -0.14 0.05 0.16 -0.14 0.00 0.00 -0.38 0.00 0.00 -0.40 0.00 0.00 0.44 0.00 0.00 -0.11 0.04 -0.02 0.00 -0.07 0.52 0.00 -0.04 -0.12 0.00 0.07 -0.16 0.00 -0.06 0.00 0.00 -0.17 -0.25 0.00 0.14 -0.09 0.00 0.01 0.07 0.00 0.12 0.03 0.00 -0.14 0.03 0.00 -0.17 -0.33 0.00 -0.17 -0.33 0.00 -0.30 -0.18 0.00 0.22 -0.12 0.00 0.00 0.14 0.00 0.19 0.09 0.00 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.00 0.17 0.00 0.00 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