Gaussian 09 GINC-KIMIK2019 CBGUSER 000024626 EM64L-G09RevD.01 28-Apr-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 132.07639999999998 0 1 AuxInfo=1/0/N:8,6,9,10,7,5,3,4,2,1/E:(3,4)(7,8)/CRV:3.2,4.2,5.3,7.1,8.1,9.1/rA:16OO1N1N1CCC3CC2C2HHHHHH/rB:;;;s1;s5;s1s2;s7;s3s5;s4s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26590.inp" -scrdir="/scratch/" chk=000024626.chk nprocshared=4 mem=7GB #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 000024626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 5 7 7 9 10 6 9 10 11 12 13 8 14 15 16 1.4296 1.3641 1.2235 1.1607 1.1607 1.5298 1.4733 1.4733 1.097 1.097 1.0964 1.4987 1.0928 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 1 6 6 9 5 5 5 11 11 12 1 1 2 7 7 7 14 14 15 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 6 9 10 9 10 10 11 12 13 12 13 13 2 8 8 14 15 16 15 16 16 115.5006 106.8303 109.0354 109.0305 109.7458 109.7502 112.2918 111.0738 111.0778 111.9626 106.4409 108.0274 108.0292 126.3599 109.582 124.0581 109.8241 109.8265 109.3542 110.6719 108.5653 108.5649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A25 A26 3 4 3 4 9 10 9 10 5 5 5 5 2 2 2 2 -1 -1 -2 -2 179.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9748 179.9018 180.0952 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 7 7 7 5 5 1 1 1 9 9 9 10 10 10 1 1 1 2 2 2 1 1 1 1 1 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 9 10 2 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 -178.5303 -59.9917 62.9285 -0.0131 179.9717 -59.1383 59.1287 179.9978 -177.2126 -58.9456 61.9235 58.9326 177.1996 -61.9313 60.9041 -61.0253 179.9389 -119.1107 118.9599 -0.0759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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= 2628 NPrTT= 13758 LenC2= 2535 LenP2D= 9314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.21D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00783 0.01119 0.01265 0.01299 0.02177 0.05734 0.05761 0.05849 0.07309 0.07393 0.07498 0.07695 0.08190 0.09001 0.15089 0.15340 0.16004 0.16044 0.16105 0.16236 0.16737 0.18329 0.20860 0.24177 0.25585 0.26774 0.29582 0.32735 0.33580 0.34015 0.34068 0.34203 0.34484 0.34570 0.35001 0.35389 0.40275 0.44689 0.86249 1.25171 1.27368 RFO step: Lambda=-8.80143093D-06. 1 2 3 0.00290666 0.00001197 0.00000000 0.00000833 0.00000297 0.00000297 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 2.83697 2.70907 2.34573 2.25063 2.25068 2.92687 2.80858 2.80871 2.08064 2.08064 2.08192 2.84680 2.08535 2.08542 2.07605 2.03523 1.81869 1.92902 1.93051 1.92749 1.92703 1.92855 1.90487 1.90487 1.92421 1.91031 1.90971 1.90979 2.12858 1.91015 2.24444 1.92260 1.92255 1.91274 1.87304 1.91644 1.91615 3.21511 3.20654 3.11361 3.16874 3.14071 -1.07175 1.06980 0.00367 3.13963 -1.04382 1.04322 3.14134 -3.11559 -1.02855 1.06957 1.02946 3.11650 -1.06856 1.03273 -1.03018 -3.14013 -2.11498 2.10530 -0.00465 -0.00081 -0.00082 0.00065 0.00130 0.00121 -0.00002 0.00021 0.00014 0.00015 0.00015 0.00008 0.00022 0.00007 0.00004 0.00025 -0.00023 0.00020 -0.00003 -0.00023 -0.00005 0.00015 -0.00002 0.00003 0.00006 -0.00015 -0.00003 0.00006 0.00004 0.00015 -0.00018 0.00003 0.00009 -0.00007 -0.00026 0.00008 0.00006 0.00012 -0.00026 0.00039 -0.00007 0.00010 0.00005 0.00009 -0.00011 -0.00013 0.00010 0.00004 0.00005 0.00005 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00004 -0.00008 -0.00018 -0.00012 0.00017 0.00006 0.00013 -0.00194 -0.00391 0.00173 0.00088 0.00084 -0.00020 0.00103 0.00099 -0.00005 -0.00005 0.00005 0.00002 -0.00004 -0.00006 0.00029 0.00116 0.00053 0.00124 0.00015 -0.00011 0.00032 -0.00195 -0.00062 -0.00068 -0.00107 0.00107 0.00066 0.00064 0.00042 0.00162 -0.00204 -0.00039 -0.00045 -0.00087 0.00009 0.00080 0.00086 -0.00321 0.00475 0.00012 0.00058 0.00000 0.00078 -0.00074 -0.00261 0.00041 0.00030 0.00083 0.00053 -0.00140 -0.00087 -0.00117 0.00093 0.00146 0.00116 -0.00185 -0.00145 -0.00166 0.00143 0.00183 0.00161 -0.00050 0.00077 -0.00072 -0.00005 -0.00005 0.00019 -0.00025 -0.00032 0.00039 0.00039 0.00011 0.00086 0.00019 0.00016 0.00021 -0.00090 0.00054 -0.00108 -0.00096 0.00006 0.00002 0.00134 0.00091 0.00097 0.00032 -0.00120 -0.00050 -0.00050 0.00013 -0.00129 0.00120 0.00092 0.00050 -0.00090 0.00074 -0.00065 -0.00059 -0.00096 0.00191 -0.00012 0.00026 0.00013 -0.00002 0.00028 -0.00367 0.00390 -0.00004 -0.00038 -0.00020 0.00089 0.00055 0.00073 -0.00085 -0.00120 -0.00101 -0.00344 -0.00522 -0.00424 0.00477 0.00299 0.00397 -0.00244 -0.00314 0.00101 0.00082 0.00079 -0.00001 0.00078 0.00066 0.00034 0.00033 0.00016 0.00088 0.00015 0.00011 0.00050 0.00026 0.00107 0.00016 -0.00081 -0.00005 0.00033 -0.00061 0.00030 0.00029 -0.00075 -0.00013 0.00017 0.00014 0.00054 0.00032 -0.00085 0.00053 0.00005 -0.00178 0.00083 0.00015 0.00027 -0.00417 0.00666 0.00000 0.00085 0.00014 0.00076 -0.00046 -0.00628 0.00431 0.00026 0.00044 0.00033 -0.00051 -0.00032 -0.00044 0.00007 0.00026 0.00015 -0.00528 -0.00667 -0.00590 0.00620 0.00482 0.00558 2.83453 2.70593 2.34674 2.25146 2.25147 2.92686 2.80936 2.80937 2.08098 2.08097 2.08208 2.84768 2.08551 2.08553 2.07655 2.03549 1.81977 1.92918 1.92970 1.92744 1.92736 1.92794 1.90516 1.90516 1.92345 1.91018 1.90988 1.90993 2.12912 1.91047 2.24359 1.92313 1.92260 1.91096 1.87388 1.91659 1.91642 3.21093 3.21320 3.11361 3.16959 3.14084 -1.07099 1.06933 -0.00260 -3.13924 -1.04356 1.04366 -3.14151 -3.11610 -1.02888 1.06913 1.02954 3.11676 -1.06841 1.02745 -1.03685 3.13716 -2.10878 2.11012 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001299 0.000311 0.009194 0.002908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.260409e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 5 7 7 9 10 6 9 10 11 12 13 8 14 15 16 1.5013 1.4336 1.2413 1.191 1.191 1.5488 1.4862 1.4863 1.101 1.101 1.1017 1.5065 1.1035 1.1036 1.0986 -DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0006|-DE/DX = 0.0013|-DE/DX = 0.0012|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 5 1 1 1 6 6 9 5 5 5 11 11 12 1 1 2 7 7 7 14 14 15 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 6 9 10 9 10 10 11 12 13 12 13 13 2 8 8 14 15 16 15 16 16 116.61 104.2035 110.5249 110.6099 110.4373 110.4105 110.4977 109.1409 109.141 110.2489 109.4529 109.4184 109.4228 121.9587 109.4437 128.5967 110.1568 110.1541 109.592 107.3174 109.8038 109.7875 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A23 A24 A25 3 4 3 9 10 9 5 5 5 2 2 2 -1 -1 -2 184.212 -DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001 183.7214 178.3967 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 7 7 7 5 5 1 1 1 9 9 9 10 10 10 1 1 1 2 2 1 1 1 1 1 5 5 5 5 5 5 5 5 5 7 7 7 7 7 5 5 5 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 6 9 10 2 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 179.9492 -61.4069 61.2948 0.2104 -180.1122 -59.8066 59.772 -180.0145 -178.5103 -58.9317 61.2817 58.9839 178.5625 -61.2241 59.1711 -59.025 180.084 -121.1792 120.6247 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,6,9,10,7,5,3,4,2,1/E:(3,4)(7,8)/CRV:3.2,4.2,5.3,7.1,8.1,9.1/rA:16OO1N1N1CCC3CC2C2HHHHHH/rB:;;;s1;s5;s1s2;s7;s3s5;s4s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.310172 0.000000 3.381386 3.326870 0.000000 3.381286 3.403230 4.376702 0.000000 1.429624 2.722141 2.633987 2.634040 0.000000 2.377105 4.217721 3.464133 3.464406 1.529813 0.000000 1.364147 1.223513 3.593928 3.631882 2.363036 3.649060 0.000000 2.340391 2.407686 4.871724 4.896785 3.669169 4.697085 1.498705 0.000000 2.363972 2.783300 1.160688 3.472332 1.473300 2.456394 2.824473 4.183628 0.000000 2.363924 2.834607 3.472377 1.160712 1.473328 2.456484 2.851600 4.200053 2.447053 0.000000 2.636361 4.650887 4.492405 3.534439 2.179588 1.097000 3.939338 4.789364 3.416481 2.715212 0.000000 2.636353 4.628585 3.534294 4.492668 2.179653 1.097021 3.925240 4.778936 2.715282 3.416600 1.757290 0.000000 3.351081 4.883001 3.580085 3.580511 2.190226 1.096416 4.518724 5.691336 2.751651 2.751812 1.774818 1.774856 0.000000 2.614667 3.102265 5.634996 4.900939 3.966062 4.807280 2.133386 1.092848 4.794500 4.320163 4.646936 4.969680 5.833662 0.000000 2.615620 3.101491 4.898362 5.656091 3.966484 4.794212 2.133387 1.092808 4.318636 4.808610 4.957913 4.622585 5.822041 1.797704 0.000000 3.277902 2.546478 5.355341 5.397750 4.479422 5.654605 2.128169 1.093815 4.814425 4.840958 5.794584 5.778604 6.596752 1.775367 1.775330 0.000000 1.7027089 1.1605240 1.0417195 -10.06070 -9.97630 -9.97572 -9.94083 -9.92203 -1.08527 -0.99345 -0.88629 -0.87864 -0.80162 -0.71112 -0.65900 -0.60766 -0.58878 -0.48188 -0.45837 -0.45262 -0.42386 -0.40399 -0.39399 -0.37963 -0.37434 -0.37247 -0.34611 -0.33854 -0.33443 -0.33174 -0.32483 -0.32439 -0.31062 -0.25857 -0.07889 -0.07139 -0.05230 -0.02037 -0.00480 0.03708 0.07745 0.08649 0.09045 0.10919 0.11788 0.13242 0.14989 0.15042 0.15826 0.16727 0.19173 0.20890 0.22175 0.24056 0.24300 0.25041 0.26235 0.26661 0.29067 0.31401 0.33912 0.34916 0.35409 0.36491 0.39772 0.40081 0.43371 0.44150 0.47738 0.48870 0.51794 0.54793 0.59623 0.60295 0.61887 0.63256 0.65156 0.65891 0.70773 0.72113 0.78842 0.80069 0.84507 0.86783 0.88732 0.89482 0.91568 0.99326 1.04203 1.05801 1.06265 1.07941 1.08754 1.14608 1.20396 1.25581 1.29792 1.31141 1.62508 1.77262 22.33342 22.39823 22.55292 22.55827 22.57658 22.60239 31.46434 31.46581 41.48752 41.53091 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 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 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-0.00608 -0.01588 -0.00491 -0.00008 0.00108 0.00441 -0.00489 0.02174 0.00058 0.02115 0.03482 -0.00093 -0.01055 0.08107 -0.00196 -0.15769 -0.00199 0.06984 -0.02721 -0.00241 -0.00514 -0.04239 -0.01959 0.01535 0.00068 -0.00799 -0.08416 -0.00212 0.03818 -0.00065 -0.00023 0.02935 -0.58498 -0.26515 0.03752 0.56408 -1.03247 0.49761 0.59463 0.01646 1.50704 0.02197 -0.60872 -0.02015 0.67094 -0.88085 -0.01199 -0.01059 0.18521 -0.07573 0.03485 0.00889 0.10799 0.05692 -0.02533 0.70247 0.05623 0.00557 0.24215 0.00538 -0.25295 0.00417 -0.06432 -0.41038 0.32055 -0.54097 -0.15589 -0.01458 0.05018 -0.22880 0.02392 -0.39428 0.14608 -0.73019 -1.12279 -0.05112 -0.13872 -0.90121 0.79011 0.00212 0.60638 0.01501 -0.03687 1.85078 1.08986 0.09878 0.14836 -0.39940 -0.06724 -0.00802 -0.24367 -0.01260 -0.07748 0.00760 0.00426 -0.03785 -0.00313 -0.13128 0.00013 0.00019 0.03037 -0.02004 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13236 0.85920 0.95085 0.90562 0.97508 1.28168 1.19338 0.12035 0.47028 0.33568 1.13253 0.85911 0.97943 0.85461 1.31333 1.00053 1.07069 0.41810 0.35848 0.20317 1.16044 0.82955 0.95698 0.74386 0.81485 1.01581 0.88623 0.19011 0.16361 0.17894 1.16044 0.82955 0.95704 0.74375 0.81897 1.00510 0.89271 0.18984 0.16564 0.17807 1.17433 0.81393 0.75250 0.46964 0.78660 0.87391 0.92318 -0.08461 -0.00676 0.01078 1.17418 0.81427 0.72665 0.72949 0.91760 0.96236 0.85639 0.18376 0.22419 0.13188 1.17457 0.81401 0.81615 0.19048 0.89476 0.72882 0.85156 0.02787 0.13837 0.07489 1.17412 0.81430 0.72815 0.71212 0.87106 0.94615 0.95096 0.14229 0.20551 0.21312 1.17453 0.81379 0.77781 0.28879 0.81626 0.90290 0.84412 0.22472 0.13031 0.18918 1.17453 0.81379 0.77818 0.28703 0.81778 0.89822 0.84689 0.22318 0.13362 0.18666 0.50774 0.23575 0.50769 0.23586 0.50706 0.24464 0.50650 0.24122 0.50653 0.24136 0.50643 0.23745 -1.2703 -0.1285 -5.2268 5.3805 -48.9385 -68.4325 -60.6422 0.4511 -2.4371 -0.0787 10.3992 -9.0947 -1.3045 0.4511 -2.4371 -0.0787 -12.6958 -1.4074 0.5436 -17.1753 0.3920 -9.8642 8.8156 0.5044 -14.0876 0.7246 -802.4217 -576.8322 -366.5228 1.7444 2.3368 -0.1919 -0.1235 -2.0921 -0.1230 -245.3237 -209.1814 -154.0316 0.8020 -15.8248 0.2773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,6,9,10,7,5,3,4,2,1/E:(3,4)(7,8)/CRV:3.2,4.2,5.3,7.1,8.1,9.1/rA:16OO1N1N1CCC3CC2C2HHHHHH/rB:;;;s1;s5;s1s2;s7;s3s5;s4s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.340898 0.000000 3.510354 3.539814 0.000000 3.509988 3.536214 4.453241 0.000000 1.501262 2.778133 2.675208 2.675705 0.000000 2.407014 4.275937 3.489772 3.493913 1.548831 0.000000 1.433578 1.241306 3.832500 3.827771 2.497382 3.756845 0.000000 2.400494 2.478585 5.117601 5.116424 3.798946 4.783375 1.506461 0.000000 2.455054 2.891013 1.190982 3.505920 1.486236 2.493062 2.995332 4.355274 0.000000 2.456371 2.893735 3.506864 1.191007 1.486304 2.492713 2.995983 4.358085 2.442344 0.000000 2.620611 4.648070 4.516367 3.525010 2.174730 1.101027 3.984271 4.818250 3.437570 2.724931 0.000000 2.620311 4.647276 3.519649 4.519711 2.174730 1.101025 3.984545 4.817210 2.724980 3.437353 1.797765 0.000000 3.387933 4.949734 3.564652 3.569838 2.189466 1.101703 4.637098 5.788001 2.760912 2.759996 1.797936 1.797983 0.000000 2.655830 3.183771 5.854175 5.134089 4.081875 4.859943 2.152415 1.103522 4.945877 4.488850 4.641628 4.972627 5.898406 0.000000 2.654650 3.181144 5.130709 5.851976 4.079844 4.858236 2.152409 1.103559 4.482974 4.946628 4.972772 4.638818 5.896299 1.777807 0.000000 3.350976 2.650010 5.648267 5.646120 4.624257 5.757965 2.141554 1.098599 5.012488 5.015477 5.832205 5.831122 6.714600 1.801709 1.801559 0.000000 1.6582217 1.0798558 0.9738347 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= 110 110 110 110 110 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2524 LenP2D= 9204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.60D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -491.254802139585 -491.308707681776 -0.053905542191 -491.395333289269 -0.086625607493 -490.920146301373 0.475186987895 -491.464407592109 -0.544261290736 -491.490212864915 -0.025805272806 -491.499174674508 -0.008961809593 -491.499420123957 -0.000245449449 -491.499428571438 -0.000008447481 -491.499433410980 -0.000004839542 -491.499472800625 -0.000039389645 -491.499472884632 -0.000000084007 -491.499472861986 0.000000022646 -491.499472977766 -0.000000115780 -491.499472980591 -0.000000002825 -491.499472981620 -0.000000001029 -491.499472981627 -0.000000000007 -491.499472981636 -0.000000000009 -491.499472981630 0.000000000006 -491.499472982 19 4.898918909854e+02 -2.138918236105e+03 6.620404520189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21035723. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.99777994e-01 -5.05742848e-02 -2.05639338e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.002881945 -0.001153933 -0.030403162 0.018811513 0.001089414 0.031139851 0.011816203 0.058338056 0.032604766 0.014252748 -0.056643681 0.034217848 0.028713391 0.000875252 -0.000924057 0.005772728 -0.000115707 -0.013989289 -0.051705837 -0.001286729 -0.005153111 -0.005009837 0.000054643 0.003635857 -0.004871550 -0.050843366 -0.022181994 -0.007810846 0.050132326 -0.023572853 -0.002176103 -0.005120261 0.001330788 -0.002436215 0.005035465 0.001250232 0.002563529 0.000108978 0.003900897 -0.001571567 -0.003084849 -0.007535966 -0.001694516 0.002516225 -0.007754331 -0.001771696 0.000098168 0.003434525 0.058338056 0.021268915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -491.512114823831 -491.513109907579 -0.000995083748 -491.513056787114 0.000053120465 -491.513131307668 -0.000074520554 -491.513136273443 -0.000004965775 -491.513193213439 -0.000056939996 -491.513192930791 0.000000282648 -491.513193332277 -0.000000401486 -491.513193364933 -0.000000032656 -491.513193371044 -0.000000006111 -491.513193371661 -0.000000000617 -491.513193371667 -0.000000000006 -491.513193371674 -0.000000000007 -491.513193371676 -0.000000000002 -491.513193372 14 4.891677926849e+02 -2.114393887817e+03 6.503643826915e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21034059. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.01058 -0.34560 0.00941 -0.53123 -0.97608 0.77756 -0.67861 -0.00381 -0.89221 0.00047 -0.00437 -0.27282 0.00220 2.06884 -0.83088 0.17191 0.07759 -0.45076 0.04141 0.00085 -0.16499 -0.03168 -0.07461 0.00855 0.00048 -0.03593 -0.00024 -0.12312 -0.00004 -0.00014 0.02647 -0.02027 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13251 0.85912 0.95678 0.92984 0.93846 1.27700 1.16907 0.16308 0.48366 0.36175 1.13257 0.85908 0.98188 0.86307 1.29738 1.00027 1.06941 0.41461 0.36348 0.21452 1.16051 0.82952 0.96198 0.76194 0.81359 0.99764 0.87485 0.20346 0.17120 0.19500 1.16051 0.82952 0.96204 0.76197 0.81792 0.98588 0.88213 0.20270 0.17377 0.19284 1.17446 0.81392 0.75051 0.50081 0.76315 0.85895 0.91025 -0.04529 0.00503 0.00251 1.17423 0.81427 0.72860 0.73176 0.91482 0.96125 0.84007 0.17762 0.22156 0.12361 1.17472 0.81399 0.81951 0.22732 0.87209 0.70879 0.83435 0.02799 0.14933 0.05854 1.17415 0.81434 0.72716 0.72296 0.86395 0.94459 0.94398 0.13850 0.20745 0.20673 1.17460 0.81383 0.78280 0.30929 0.80465 0.89235 0.82588 0.21949 0.11822 0.19138 1.17460 0.81383 0.78277 0.30959 0.80641 0.88637 0.83019 0.21812 0.12379 0.18740 0.50590 0.23968 0.50591 0.23963 0.50513 0.25259 0.50113 0.24091 0.50107 0.24077 0.50349 0.23920 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C H H H H H H -0.271258 -0.196256 0.030304 0.030710 0.265694 -0.687795 0.313368 -0.743810 -0.132493 -0.133073 0.254427 0.254463 0.242286 0.257966 0.258158 0.257311 0.00000 -7.68949149e-01 -5.01577839e-02 -2.02840358e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9545 -0.1275 -5.1557 5.5152 -48.2073 -68.9359 -60.8470 0.3492 -2.2960 0.0922 11.1227 -9.6058 -1.5169 0.3492 -2.2960 0.0922 -26.2438 -2.2063 -1.6737 -21.1788 0.0296 -13.1422 5.6473 0.5541 -14.8774 0.4835 -856.3274 -593.7227 -377.5581 -1.3136 -3.0878 -5.4858 0.9482 -7.4796 1.6534 -267.7315 -222.8530 -157.1464 1.5606 -21.5306 -0.6896 0 -491.5131934 3.375E-9 4.575E-4 8.2694693,-7.1416916,-1.1277776,0.2596018,-1.7070234,0.0685753 C01 [X(C6H6N2O2)] -0.7689491 -0.0501578 -2.0284036 @ 0.000032175 -0.000321885 0.000743683 0.000093307 -0.000243350 0.000642788 0.000168235 0.001119509 0.000651608 0.000414977 -0.001050853 0.000478515 -0.000610658 -0.000041845 -0.000633403 -0.000024310 0.000070653 0.000090328 0.000736274 0.000699230 -0.000808201 -0.000069687 -0.000225377 -0.000605515 -0.000045781 -0.000957373 -0.000539844 -0.000644104 0.000967338 -0.000259264 -0.000041701 -0.000110015 -0.000093174 -0.000030835 0.000101384 -0.000104898 0.000062341 0.000008231 0.000118200 -0.000031042 -0.000080066 -0.000005476 0.000051513 0.000078789 0.000028349 -0.000060705 -0.000014368 0.000296304 132.07639999999998 AuxInfo=1/0/N:8,6,9,10,7,5,3,4,2,1/E:(3,4)(7,8)/CRV:3.2,4.2,5.3,7.1,8.1,9.1/rA:16OO1N1N1CCC3CC2C2HHHHHH/rB:;;;s1;s5;s1s2;s7;s3s5;s4s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000024626 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:8,6,9,10,7,5,3,4,2,1/E:(3,4)(7,8)/CRV:3.2,4.2,5.3,7.1,8.1,9.1/rA:16OO1N1N1CCC3CC2C2HHHHHH/rB:;;;s1;s5;s1s2;s7;s3s5;s4s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1225.inp" -scrdir="/scratch/" chk=000024626-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 000024626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 (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| 0.001122 0.000458 0.055020 0.017244 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.456631e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.3485238069 112 264 112 36 36 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 0 132.07639999999998 AuxInfo=1/0/N:8,6,9,10,7,5,3,4,2,1/E:(3,4)(7,8)/CRV:3.2,4.2,5.3,7.1,8.1,9.1/rA:16OO1N1N1CCC3CC2C2HHHHHH/rB:;;;s1;s5;s1s2;s7;s3s5;s4s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.340898 0.000000 3.510353 3.539814 0.000000 3.509987 3.536214 4.453240 0.000000 1.501262 2.778133 2.675207 2.675705 0.000000 2.407014 4.275937 3.489771 3.493913 1.548831 0.000000 1.433578 1.241307 3.832499 3.827771 2.497382 3.756845 0.000000 2.400494 2.478585 5.117601 5.116424 3.798946 4.783375 1.506461 0.000000 2.455053 2.891012 1.190981 3.505921 1.486236 2.493062 2.995332 4.355274 0.000000 2.456370 2.893735 3.506863 1.191007 1.486304 2.492714 2.995983 4.358085 2.442345 0.000000 2.620611 4.648070 4.516366 3.525009 2.174730 1.101028 3.984270 4.818250 3.437570 2.724931 0.000000 2.620311 4.647276 3.519648 4.519711 2.174730 1.101025 3.984545 4.817209 2.724980 3.437353 1.797765 0.000000 3.387934 4.949735 3.564651 3.569838 2.189466 1.101703 4.637099 5.788002 2.760913 2.759996 1.797937 1.797983 0.000000 2.655830 3.183772 5.854174 5.134089 4.081875 4.859943 2.152415 1.103522 4.945877 4.488850 4.641628 4.972627 5.898406 0.000000 2.654650 3.181144 5.130708 5.851976 4.079844 4.858236 2.152408 1.103559 4.482974 4.946628 4.972772 4.638818 5.896299 1.777807 0.000000 3.350976 2.650010 5.648266 5.646120 4.624257 5.757965 2.141553 1.098599 5.012487 5.015477 5.832204 5.831121 6.714600 1.801709 1.801559 0.000000 C6H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,6,9,10,7,5,3,4,2,1/E:(3,4)(7,8)/CRV:3.2,4.2,5.3,7.1,8.1,9.1/rA:16OO1N1N1CCC3CC2C2HHHHHH/rB:;;;s1;s5;s1s2;s7;s3s5;s4s5;s6;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 1.6582218 1.0798558 0.9738347 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2524 LenP2D= 9204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.60D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -491.276558031346 -491.320916077025 -0.044358045679 -491.391273952275 -0.070357875251 -490.923792630859 0.467481321417 -491.482066178101 -0.558273547242 -491.510666219296 -0.028600041195 -491.512887003007 -0.002220783712 -491.513117162424 -0.000230159417 -491.513135938309 -0.000018775884 -491.513137830286 -0.000001891977 -491.513195685880 -0.000057855594 -491.513195742664 -0.000000056784 -491.513195725580 0.000000017084 -491.513195821595 -0.000000096015 -491.513195823333 -0.000000001738 -491.513195824120 -0.000000000787 -491.513195824138 -0.000000000018 -491.513195824151 -0.000000000013 -491.513195824159 -0.000000000008 -491.513195824 19 4.891677715855e+02 -2.114393856155e+03 6.503643649383e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21034467. IVT= 57966 IEndB= 57966 NGot= 4160749568 MDV= 4140666647 LenX= 4140666647 LenY= 4140653662 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= 6328 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= 4160749292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21026085. 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= 6328 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= 5.36D-15 1.96D-09 XBig12= 1.16D+02 4.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.36D-15 1.96D-09 XBig12= 1.42D+02 3.29D+00. 48 vectors produced by pass 2 Test12= 5.36D-15 1.96D-09 XBig12= 8.37D-01 1.71D-01. 48 vectors produced by pass 3 Test12= 5.36D-15 1.96D-09 XBig12= 4.62D-04 3.46D-03. 36 vectors produced by pass 4 Test12= 5.36D-15 1.96D-09 XBig12= 4.32D-08 3.27D-05. 4 vectors produced by pass 5 Test12= 5.36D-15 1.96D-09 XBig12= 8.72D-12 5.62D-07. 3 vectors produced by pass 6 Test12= 5.36D-15 1.96D-09 XBig12= 1.62D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 235 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.462 -0.044 77.761 -2.476 -0.011 71.824 115.862 -0.228 154.736 -11.142 -0.114 147.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT262.500S 2017-04-28T13:06:24.000+02:00 -18.84759 -18.80023 -14.05033 -14.05024 -10.07645 -10.06532 -9.98101 -9.98095 -9.94269 -9.93452 -1.04598 -0.97383 -0.87350 -0.86551 -0.78796 -0.71181 -0.65533 -0.58373 -0.57347 -0.47610 -0.45181 -0.44215 -0.42143 -0.40590 -0.39461 -0.38264 -0.37189 -0.36888 -0.34280 -0.33616 -0.32904 -0.32508 -0.32268 -0.31820 -0.30294 -0.26204 -0.09163 -0.08171 -0.05763 -0.03090 -0.01644 0.02630 0.05650 0.08105 0.09084 0.10317 0.11045 0.12385 0.13243 0.14919 0.14971 0.15363 0.17205 0.20723 0.21286 0.23386 0.23740 0.24854 0.25141 0.26321 0.29155 0.31013 0.33298 0.34341 0.34580 0.35744 0.38900 0.40422 0.41965 0.43206 0.46870 0.48680 0.49789 0.54949 0.57967 0.59041 0.60402 0.62594 0.63660 0.65045 0.70504 0.72685 0.75960 0.79513 0.82524 0.85322 0.87089 0.89231 0.91027 0.96437 1.03252 1.04129 1.06669 1.07209 1.08082 1.13625 1.20390 1.24660 1.29366 1.30674 1.60965 1.74478 22.31794 22.38377 22.53834 22.55164 22.56757 22.58584 31.45310 31.45466 41.47701 41.51699 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C H H H H H H -0.271247 -0.196245 0.030273 0.030744 0.265681 -0.687787 0.313343 -0.743810 -0.132437 -0.133128 0.254426 0.254463 0.242287 0.257969 0.258156 0.257311 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.271247 -0.196245 0.030273 0.030744 0.265681 0.063389 0.313343 0.029625 -0.132437 -0.133128 0.00000 -7.49617023e-01 -6.95131340e-03 2.03623180e+00 8.14618186e+01 -4.44669343e-02 7.77608745e+01 -2.47585944e+00 -1.10401060e-02 7.18243960e+01 -11.5348 -5.3191 -0.0009 -0.0007 0.0007 1.0076 13.1125 78.4011 87.8773 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 11.8806 78.3977 87.8670 108.1023 134.7927 192.2089 201.7960 220.9033 272.4929 312.2429 357.9024 473.3244 490.9869 537.5548 558.0877 570.2824 625.5612 710.4339 794.6183 881.6525 927.0936 978.9753 1043.2617 1060.6176 1131.8432 1175.2434 1184.0245 1386.0226 1394.3311 1451.2688 1451.4351 1459.9297 1465.9235 1687.0729 2204.6157 2205.7565 3012.2395 3019.8827 3099.5842 3131.2040 3137.1976 3151.1796 1.1481 5.5276 4.4204 9.1460 9.9117 3.6900 4.4407 1.1358 5.4062 4.2969 3.6322 5.9982 8.2706 5.6005 12.1423 3.5863 5.2552 8.4227 3.8895 6.4066 1.9912 2.2357 1.6547 2.5947 3.1980 3.2157 2.8121 1.2292 1.1758 1.0465 1.0541 1.0493 1.0452 10.4229 12.6586 12.6587 1.0371 1.0339 1.0973 1.1020 1.1026 1.1009 0.0001 0.0200 0.0201 0.0630 0.1061 0.0803 0.1065 0.0327 0.2365 0.2468 0.2741 0.7918 1.1747 0.9535 2.2282 0.6872 1.2117 2.5047 1.4470 2.9341 1.0084 1.2624 1.0611 1.7197 2.4138 2.6169 2.3228 1.3913 1.3468 1.2986 1.3083 1.3177 1.3233 17.4786 36.2495 36.2872 5.5442 5.5555 6.2111 6.3656 6.3936 6.4409 1.4219 0.8454 0.6544 3.7621 1.4006 2.0443 12.0588 0.1259 3.2513 8.6590 0.6678 0.6948 1.3454 11.0265 1.8040 5.6713 2.4119 2.5405 25.8641 161.3419 7.3640 55.2288 9.3789 63.5393 27.2999 173.3101 67.9706 50.8285 12.4642 22.0411 24.6610 6.1468 13.4739 149.4053 0.4960 3.1043 0.2869 2.8317 3.2772 6.4757 6.9503 4.8321 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 -0.02 0.00 0.00 -0.04 0.00 0.03 0.01 -0.02 -0.03 0.01 0.02 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.03 0.01 0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.15 0.40 -0.47 0.15 0.40 0.47 0.00 -0.43 0.00 0.00 -0.14 0.00 0.00 0.45 0.00 0.02 -0.08 0.10 -0.02 -0.08 -0.10 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.04 -0.05 0.05 -0.04 -0.05 -0.06 -0.04 0.09 -0.04 0.04 0.09 0.04 0.00 0.12 0.00 -0.27 -0.05 -0.24 0.27 -0.06 0.24 0.00 -0.61 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.25 -0.03 0.02 -0.25 -0.03 -0.02 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.28 0.00 0.11 -0.06 0.01 -0.11 -0.07 -0.01 -0.06 -0.03 -0.01 0.05 -0.03 0.01 0.00 0.04 0.00 0.25 0.15 0.22 -0.25 0.15 -0.21 0.00 0.67 0.00 -0.08 0.00 -0.03 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