Gaussian 09 GINC-KIMIK2020 CBGUSER 000097626 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 229.0791031999999 0 1 AuxInfo=1/0/N:15,16,13,11,12,14,1,10,8,9,6,7,2,4,3,5/E:(1,2)(4,5)(9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:18FO1O1O1O1O1O1NNNC3C3C3C3C3C3HH/rB:;;;;;;s2s4;s3s5;s6s7;s8;s9;s10;s1s11s12;s11s13;s12s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13272.inp" -scrdir="/scratch/" chk=000097626.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 000097626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 8 9 10 11 11 12 12 13 13 15 16 14 8 9 8 9 10 10 11 12 13 14 15 14 16 15 16 17 18 1.3425 1.2547 1.2548 1.2547 1.2546 1.2548 1.2548 1.4201 1.4202 1.4198 1.3949 1.3948 1.395 1.3949 1.3949 1.3949 1.0876 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 4 3 3 5 6 6 7 8 8 14 9 9 14 10 10 15 1 1 11 11 11 13 12 12 13 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 11 11 5 12 12 7 13 13 14 15 15 14 16 16 15 16 16 11 12 12 13 17 17 13 18 18 122.0411 118.9786 118.9803 122.0489 118.9716 118.9795 122.0167 118.9917 118.9916 120.151 119.8402 120.0089 120.1617 119.8413 119.997 120.0077 119.9874 120.0048 120.0136 119.9922 119.9942 119.9955 120.0427 119.9618 119.9997 120.0325 119.9678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 4 4 3 3 5 5 6 6 7 7 8 8 15 15 8 8 14 14 9 9 16 16 9 9 14 14 10 10 16 16 10 10 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 14 15 14 15 14 16 14 16 15 16 15 16 1 12 1 12 13 17 13 17 1 11 1 11 13 18 13 18 11 17 11 17 12 18 12 18 -179.9753 0.0054 -0.0036 179.9771 -179.939 0.0097 0.0371 179.9858 -0.003 -179.9141 179.9806 0.0694 -0.0056 179.9902 -179.9863 0.0095 -179.9902 0.0341 -0.0095 -179.9851 -0.0651 179.9391 179.9863 -0.0095 -179.9393 0.0228 0.0095 179.9715 -179.9016 0.074 0.0095 179.9851 179.9017 -0.0604 -0.0095 -179.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 91 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 27370 LenC2= 4493 LenP2D= 15707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.42D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01425 0.01425 0.01426 0.01430 0.01430 0.01918 0.01945 0.01948 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.09716 0.15730 0.16000 0.16972 0.23483 0.24595 0.24993 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25475 0.26175 0.29954 0.35037 0.35096 0.38447 0.42439 0.42538 0.42551 0.44984 0.46466 0.46478 0.49000 0.54132 0.56435 0.63543 0.81472 0.81484 0.81505 0.81531 0.81691 RFO step: Lambda=-3.53490636D-05 EMin= 1.42523342D-02 1 2 3 0.00242065 0.00000727 0.00000000 0.00000700 0.00000373 0.00000373 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.59123 2.43701 2.43701 2.42520 2.42519 2.43285 2.43285 2.83253 2.83253 2.81815 2.68955 2.65629 2.68955 2.65629 2.65131 2.65131 2.06709 2.06709 2.17937 2.02953 2.07424 2.17938 2.02953 2.07424 2.18578 2.04870 2.04870 2.14139 2.03495 2.10684 2.14138 2.03495 2.10685 2.07527 2.07527 2.13264 2.10467 2.10468 2.07383 2.07311 2.09264 2.11743 2.07310 2.09265 2.11744 3.13641 -0.00516 0.00489 -3.13669 3.13753 -0.00404 0.00450 -3.13707 -0.00166 3.13991 -3.13946 0.00212 -0.00011 3.14151 3.14147 -0.00010 -3.14145 0.00006 0.00017 -3.14151 -0.00004 3.14153 3.14153 -0.00008 -3.14141 0.00001 0.00020 -3.14156 3.14152 0.00002 -0.00005 -3.14155 3.14148 0.00006 -0.00013 -3.14156 -0.00011 -0.00043 -0.00043 -0.00091 -0.00091 -0.00072 -0.00071 0.00074 0.00074 0.00042 -0.00001 0.00041 -0.00001 0.00042 0.00024 0.00024 -0.00011 -0.00011 0.00005 0.00049 -0.00053 0.00005 0.00049 -0.00053 0.00024 -0.00012 -0.00012 -0.00046 0.00061 -0.00015 -0.00046 0.00061 -0.00015 0.00001 0.00001 -0.00003 -0.00015 -0.00015 0.00030 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00050 0.00050 -0.00047 -0.00047 0.00043 0.00043 -0.00040 -0.00040 0.00018 0.00018 -0.00018 -0.00018 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00096 -0.00097 -0.00173 -0.00173 -0.00135 -0.00135 0.00298 0.00298 0.00224 -0.00028 0.00067 -0.00028 0.00067 0.00033 0.00033 -0.00036 -0.00036 0.00047 0.00085 -0.00123 0.00047 0.00085 -0.00125 0.00116 -0.00058 -0.00057 -0.00106 0.00116 -0.00010 -0.00105 0.00115 -0.00010 -0.00023 -0.00023 0.00045 -0.00027 -0.00027 0.00054 -0.00040 0.00026 0.00013 -0.00039 0.00026 0.00013 0.00502 0.00502 -0.00474 -0.00475 0.00446 0.00446 -0.00415 -0.00414 0.00172 0.00172 -0.00189 -0.00188 0.00008 0.00009 0.00008 0.00009 -0.00016 -0.00006 -0.00016 -0.00006 0.00011 0.00009 0.00011 0.00009 -0.00021 -0.00005 -0.00020 -0.00005 0.00006 -0.00004 0.00005 -0.00005 0.00013 -0.00003 0.00013 -0.00003 0.00000 -0.00096 -0.00097 -0.00173 -0.00173 -0.00135 -0.00135 0.00298 0.00298 0.00224 -0.00028 0.00067 -0.00028 0.00067 0.00033 0.00033 -0.00036 -0.00036 0.00046 0.00084 -0.00125 0.00046 0.00083 -0.00126 0.00116 -0.00058 -0.00058 -0.00106 0.00116 -0.00010 -0.00105 0.00115 -0.00010 -0.00023 -0.00023 0.00045 -0.00027 -0.00027 0.00054 -0.00040 0.00026 0.00013 -0.00039 0.00026 0.00013 0.00502 0.00502 -0.00474 -0.00475 0.00446 0.00446 -0.00415 -0.00414 0.00172 0.00172 -0.00189 -0.00188 0.00008 0.00009 0.00008 0.00009 -0.00016 -0.00006 -0.00016 -0.00006 0.00011 0.00009 0.00011 0.00009 -0.00021 -0.00005 -0.00020 -0.00005 0.00006 -0.00004 0.00005 -0.00005 0.00013 -0.00003 0.00013 -0.00003 2.59122 2.43605 2.43605 2.42347 2.42347 2.43150 2.43150 2.83551 2.83550 2.82039 2.68927 2.65696 2.68927 2.65696 2.65164 2.65164 2.06673 2.06673 2.17983 2.03037 2.07299 2.17984 2.03036 2.07299 2.18695 2.04812 2.04812 2.14033 2.03611 2.10674 2.14033 2.03611 2.10674 2.07505 2.07505 2.13309 2.10440 2.10441 2.07437 2.07271 2.09291 2.11757 2.07271 2.09291 2.11757 3.14143 -0.00014 0.00014 -3.14143 -3.14120 0.00042 0.00036 -3.14121 0.00006 -3.14155 -3.14134 0.00024 -0.00003 -3.14158 3.14154 -0.00001 3.14158 0.00000 0.00000 -3.14158 0.00007 -3.14156 -3.14154 0.00001 3.14156 -0.00004 -0.00001 3.14158 3.14158 -0.00002 0.00000 3.14158 -3.14158 0.00002 0.00000 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000913 0.000335 0.008000 0.002420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.767511e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 8 9 10 11 11 12 12 13 13 15 16 14 8 9 8 9 10 10 11 12 13 14 15 14 16 15 16 17 18 1.3712 1.2896 1.2896 1.2834 1.2834 1.2874 1.2874 1.4989 1.4989 1.4913 1.4232 1.4056 1.4232 1.4056 1.403 1.403 1.0939 1.0939 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 4 3 3 5 6 6 7 8 8 14 9 9 14 10 10 15 1 1 11 11 11 13 12 12 13 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 11 11 5 12 12 7 13 13 14 15 15 14 16 16 15 16 16 11 12 12 13 17 17 13 18 18 124.8686 116.2836 118.845 124.8693 116.2833 118.8454 125.2362 117.3818 117.3816 122.6927 116.5942 120.7132 122.6923 116.5943 120.7134 118.9045 118.9043 122.1912 120.5889 120.5891 118.8219 118.7802 119.8997 121.3201 118.7801 119.8998 121.3201 -DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 4 4 3 3 5 5 6 6 7 7 8 8 15 15 8 8 14 14 9 9 16 16 9 9 14 14 10 10 16 16 10 10 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 14 15 14 15 14 16 14 16 15 16 15 16 1 12 1 12 13 17 13 17 1 11 1 11 13 18 13 18 11 17 11 17 12 18 12 179.703 -0.2959 0.28 -179.7189 -180.2328 -0.2317 0.2579 -179.741 -0.0951 -180.0961 -179.8775 0.1214 -0.0061 -180.0046 179.9928 -0.0058 180.0084 0.0034 0.0095 -179.9955 -0.0022 -180.0037 -180.0033 -0.0048 180.0102 0.0007 0.0113 180.0018 179.9961 0.0011 -0.0028 180.0022 -180.0064 0.0032 -0.0075 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.0791031999999 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S 1.13102 0.86118 1.03730 0.90901 1.08698 1.46689 1.36331 0.28471 0.44920 0.47073 1.13270 0.85884 0.98899 0.92403 1.25461 1.01883 1.03878 0.36198 0.23805 0.35342 1.13270 0.85884 0.98899 0.92403 1.25435 1.01903 1.03879 0.36187 0.23820 0.35345 1.13272 0.85880 0.99233 0.92512 0.88973 1.39773 1.01883 0.16102 0.42371 0.34590 1.13272 0.85880 0.99232 0.92508 0.88981 1.39773 1.01882 0.16099 0.42367 0.34587 1.13270 0.85883 0.98979 0.92248 1.26730 1.01171 1.03191 0.37354 0.22755 0.35078 1.13270 0.85883 0.98979 0.92247 1.26729 1.01171 1.03192 0.37353 0.22753 0.35079 1.15950 0.83052 0.89576 0.58310 0.98143 1.00145 0.99630 0.07985 0.14924 0.30400 1.15950 0.83052 0.89576 0.58305 0.98142 1.00148 0.99631 0.07980 0.14930 0.30399 1.15950 0.83051 0.89667 0.58222 1.02097 0.96703 0.99013 0.17043 0.06141 0.30356 1.17419 0.81395 0.76546 0.30708 0.93079 0.84246 0.87728 -0.19896 -0.10789 0.23279 1.17419 0.81395 0.76545 0.30722 0.93080 0.84242 0.87722 -0.19889 -0.10785 0.23281 1.17424 0.81395 0.76824 0.30498 0.81475 0.96269 0.85882 -0.07974 -0.40719 0.22275 1.17440 0.81380 0.78885 0.25722 0.73728 0.98335 0.81346 0.03071 0.19118 0.14663 1.17436 0.81392 0.76048 0.60508 0.92899 0.98811 0.70701 0.22307 0.19012 0.15833 1.17436 0.81392 0.76049 0.60514 0.92900 0.98809 0.70695 0.22304 0.19020 0.15836 0.49582 0.14709 0.49585 0.14703 -1.0514 0.0007 0.0059 1.0514 -114.4880 -110.7727 -82.9719 -0.0032 -0.0069 -0.0044 -11.7438 -8.0285 19.7723 -0.0032 -0.0069 -0.0044 43.6938 0.0153 -0.0075 -25.4239 -0.0186 0.0630 3.8131 -0.0009 0.0363 -0.0228 -2553.8725 -2328.8239 -71.3091 -0.0094 -0.1509 -0.0540 -0.0876 0.0051 0.0094 -786.3832 -346.3863 -319.3548 0.0330 0.0255 -0.0048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.0791031999999 AuxInfo=1/0/N:15,16,13,11,12,14,1,10,8,9,6,7,2,4,3,5/E:(1,2)(4,5)(9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:18FO1O1O1O1O1O1NNNC3C3C3C3C3C3HH/rB:;;;;;;s2s4;s3s5;s6s7;s8;s9;s10;s1s11s12;s11s13;s12s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.212648 0.000000 4.212650 7.188015 0.000000 2.615392 2.280891 6.538211 0.000000 2.615390 6.538211 2.280898 5.223379 0.000000 6.366150 4.746719 6.242229 6.297205 7.183114 0.000000 6.366144 6.242236 4.746700 7.183113 6.297196 2.286337 0.000000 2.931758 1.289610 6.206769 1.283360 5.332262 5.045325 6.097527 0.000000 2.931753 6.206766 1.289613 5.332259 1.283358 6.097529 5.045318 5.128107 0.000000 5.670566 4.997830 4.997822 6.117037 6.117036 1.287409 1.287408 4.962708 4.962706 0.000000 2.427365 2.371023 4.820278 2.397880 4.306862 4.168003 4.793182 1.498909 3.848703 3.779203 0.000000 2.427367 4.820277 2.371022 4.306862 2.397884 4.793182 4.167993 3.848705 1.498909 3.779198 2.450377 0.000000 4.179267 4.104126 4.104121 4.810815 4.810815 2.376426 2.376422 3.765548 3.765546 1.491299 2.417288 2.417284 0.000000 1.371218 3.687795 3.687793 2.887744 2.887742 5.023259 5.023253 2.564550 2.564545 4.299348 1.423249 1.423248 2.808049 0.000000 3.710312 2.701115 4.995311 3.635546 5.103750 2.762859 3.640012 2.471639 4.325048 2.493003 1.405650 2.827565 1.403014 2.458669 0.000000 3.710312 4.995315 2.701109 5.103751 3.635547 3.640014 2.762852 4.325052 2.471639 2.493001 2.827569 1.405648 1.403013 2.458669 2.456473 0.000000 4.593356 2.327312 6.059925 3.929287 6.179721 2.447700 3.993624 2.651084 5.418762 2.717890 2.169167 3.921421 2.181856 3.447874 1.093856 3.448963 0.000000 4.593357 6.059929 2.327305 6.179721 3.929289 3.993624 2.447692 5.418765 2.651086 2.717887 3.921424 2.169166 2.181855 3.447874 3.448963 1.093856 4.355358 0.000000 0.5381365 0.5027521 0.2599216 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= 157 157 158 158 158 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 5050 NPrTT= 27370 LenC2= 4467 LenP2D= 15521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.88D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 157 158 158 158 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -943.295731943802 -943.412443836054 -0.116711892252 -943.488207290219 -0.075763454165 -940.019521309197 3.468685981023 -943.773174706656 -3.753653397459 -943.733217864938 0.039956841718 -943.793362139352 -0.060144274414 -943.842729188468 -0.049367049117 -943.834768647778 0.007960540690 -943.900291605186 -0.065522957407 -943.905899630273 -0.005608025087 -943.906613099086 -0.000713468813 -943.906966171044 -0.000353071958 -943.906972578634 -0.000006407590 -943.906975411070 -0.000002832436 -943.906971156414 0.000004254656 -943.906970784152 0.000000372262 -943.906971316307 -0.000000532155 -943.906971357967 -0.000000041659 -943.906971518538 -0.000000160571 -943.906971529672 -0.000000011134 -943.906971531136 -0.000000001464 -943.906971531179 -0.000000000043 -943.906971531186 -0.000000000007 -943.906971531192 -0.000000000006 -943.906971531 25 9.415802374252e+02 -4.428204396940e+03 1.436636207122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 939524096 MDV= 847885640 LenX= 847885640 LenY= 847858303 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.13644357e-01 2.79048558e-04 2.32041499e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 0.021579105 0.000025820 -0.000012045 -0.035929187 0.036246839 -0.000012213 -0.035898338 -0.036196829 0.000006925 0.045551909 -0.001881631 -0.000031874 0.045660750 0.001836871 -0.000006820 -0.013786303 0.047116924 -0.000048973 -0.013793073 -0.047110423 0.000032363 0.007283237 0.013790920 0.000042666 0.007131235 -0.013790565 -0.000012722 -0.014218528 0.000019685 0.000029997 -0.020486202 -0.018076576 0.000043065 -0.020601184 0.018169687 0.000007900 0.038246238 -0.000076279 -0.000041859 0.004973286 -0.000092146 0.000020106 -0.006802858 0.011475648 -0.000018046 -0.006676903 -0.011424100 -0.000002280 -0.001096401 0.004840404 -0.000000317 -0.001136782 -0.004874250 0.000004128 0.047116924 0.018625704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.932135710835 -943.932135711476 -0.000000000641 -943.932135711414 0.000000000062 -943.932135711512 -0.000000000098 -943.932135714566 -0.000000003054 -943.932135714580 -0.000000000014 -943.932135714583 -0.000000000003 -943.932135714596 -0.000000000013 -943.932135715 8 9.402385018501e+02 -4.372531684760e+03 1.409895118844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 939524096 MDV= 847885640 LenX= 847885640 LenY= 847858303 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V V V V V V V V V V V V V V V V V V -24.358565 -18.848967 -18.848958 -18.848511 -18.848510 -18.846896 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105.838640 105.835199 135.434138 9.402385018501D+02 PT862.800S 2017-06-23T20:23:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O O O O O O N N N C C C C C C H H -0.060326 -0.170212 -0.170248 -0.145887 -0.145809 -0.166590 -0.166579 0.018854 0.018874 0.017575 0.362843 0.362663 0.566504 0.063128 -0.549464 -0.549541 0.357093 0.357122 0.00000 -18.84690 -18.84690 -14.26338 -14.26337 -14.26054 -10.10356 -10.05146 -10.05144 -10.04295 -10.01393 -10.01390 -1.20025 -1.16059 -1.15998 -1.15967 -1.00591 -1.00540 -1.00521 -0.90566 -0.82797 -0.82105 -0.72492 -0.71166 -0.71041 -0.60864 -0.59264 -0.56546 -0.54735 -0.53872 -0.52802 -0.52576 -0.51922 -0.51662 -0.51655 -0.48768 -0.48551 -0.47686 -0.47209 -0.45920 -0.43785 -0.40806 -0.39812 -0.33650 -0.32097 -0.31398 -0.31274 -0.31243 -0.30947 -0.30188 -0.29783 -0.28555 -0.28422 -0.27949 -0.19272 -0.19020 -0.17958 -0.10621 -0.10213 -0.06004 0.00559 0.02011 0.02266 0.04133 0.08859 0.09342 0.09679 0.10810 0.10815 0.14295 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S 1.13104 0.86119 1.03695 0.91386 1.07613 1.45609 1.37293 0.29857 0.45725 0.47649 1.13279 0.85878 0.99505 0.93212 1.18875 1.05260 1.03803 0.34039 0.27218 0.36300 1.13279 0.85878 0.99505 0.93212 1.18858 1.05276 1.03803 0.34030 0.27226 0.36300 1.13281 0.85873 0.99895 0.93017 0.86896 1.38746 1.01624 0.16805 0.43328 0.35058 1.13281 0.85873 0.99895 0.93017 0.86897 1.38745 1.01624 0.16805 0.43327 0.35058 1.13279 0.85877 0.99583 0.93009 1.27677 0.97239 1.02892 0.38758 0.22766 0.35877 1.13279 0.85877 0.99583 0.93009 1.27664 0.97252 1.02892 0.38751 0.22773 0.35877 1.15966 0.83048 0.89485 0.63869 0.95793 0.97816 0.97421 0.06913 0.16040 0.30792 1.15966 0.83048 0.89485 0.63869 0.95792 0.97817 0.97421 0.06910 0.16044 0.30792 1.15965 0.83047 0.89496 0.64054 0.99747 0.94690 0.96801 0.18011 0.05140 0.30887 1.17434 0.81397 0.76184 0.38990 0.91413 0.81133 0.86161 -0.18582 -0.11143 0.24036 1.17434 0.81397 0.76184 0.38990 0.91416 0.81130 0.86161 -0.18587 -0.11139 0.24036 1.17436 0.81394 0.76570 0.37450 0.78684 0.95388 0.84596 -0.08139 -0.36368 0.22540 1.17448 0.81386 0.78361 0.30367 0.72111 0.95886 0.81326 0.02486 0.14226 0.15478 1.17438 0.81393 0.76015 0.61487 0.92133 0.98288 0.70987 0.18969 0.16525 0.16761 1.17438 0.81393 0.76015 0.61487 0.92135 0.98285 0.70987 0.18968 0.16526 0.16761 0.49145 0.15593 0.49145 0.15593 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O O O O O O N N N C C C C C C H H -0.080509 -0.173669 -0.173670 -0.145225 -0.145223 -0.169567 -0.169567 0.028563 0.028562 0.021618 0.329785 0.329788 0.504510 0.109254 -0.499948 -0.499947 0.352622 0.352623 0.00000 -3.15337787e-01 5.29846607e-05 -1.04357938e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8015 0.0001 -0.0027 0.8015 -113.4724 -110.3664 -83.8976 0.0004 0.0125 0.0509 -10.8936 -7.7876 18.6812 0.0004 0.0125 0.0509 42.3438 0.0070 -0.0331 -23.2398 -0.0161 -0.0745 3.9857 -0.0018 0.0034 0.0765 -2569.1257 -2494.6177 -72.9001 0.0181 0.2288 -0.0091 0.6833 0.0414 0.1387 -817.5604 -353.2842 -345.7743 0.1691 0.0284 0.0010 0 -943.9321357 3.928E-9 5.063E-4 -8.0991302,-5.789902,13.8890322,0.0003189,0.0093179,0.0378345 C01 [X(C6H2F1N3O6)] -0.3153378 0.000053 -0.0010436 @ -0.000110708 -0.000000085 0.000002704 0.000396890 -0.000234005 0.000462675 0.000400632 0.000235741 -0.000392456 -0.000902144 -0.000275581 0.000448145 -0.000902338 0.000274983 -0.000381408 0.000460942 -0.000566165 -0.000172176 0.000460164 0.000565061 -0.000170519 0.000858156 0.001164457 -0.001289377 0.000853260 -0.001166284 0.001096547 -0.001340627 0.000000842 0.000485373 0.000107384 -0.000354908 0.000347148 0.000110357 0.000353818 -0.000281143 0.000118676 0.000000795 -0.000124414 0.000019779 0.000001162 0.000003089 -0.000290542 0.000020332 0.000033547 -0.000291917 -0.000019959 -0.000068315 0.000025968 -0.000106942 -0.000001257 0.000026069 0.000106737 0.000001835 229.0791031999999 AuxInfo=1/0/N:15,16,13,11,12,14,1,10,8,9,6,7,2,4,3,5/E:(1,2)(4,5)(9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:18FO1O1O1O1O1O1NNNC3C3C3C3C3C3HH/rB:;;;;;;s2s4;s3s5;s6s7;s8;s9;s10;s1s11s12;s11s13;s12s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000097626 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H2FN3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.0791031999999 0 1 AuxInfo=1/0/N:15,16,13,11,12,14,1,10,8,9,6,7,2,4,3,5/E:(1,2)(4,5)(9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:18FO1O1O1O1O1O1NNNC3C3C3C3C3C3HH/rB:;;;;;;s2s4;s3s5;s6s7;s8;s9;s10;s1s11s12;s11s13;s12s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13721.inp" -scrdir="/scratch/" chk=000097626-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 000097626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001340 0.000506 0.008441 0.003203 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.909683e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.4659428605 164 392 164 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.0791031999999 AuxInfo=1/0/N:15,16,13,11,12,14,1,10,8,9,6,7,2,4,3,5/E:(1,2)(4,5)(9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:18FO1O1O1O1O1O1NNNC3C3C3C3C3C3HH/rB:;;;;;;s2s4;s3s5;s6s7;s8;s9;s10;s1s11s12;s11s13;s12s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.212649 0.000000 4.212649 7.188015 0.000000 2.615391 2.280891 6.538211 0.000000 2.615390 6.538211 2.280897 5.223379 0.000000 6.366149 4.746718 6.242228 6.297205 7.183114 0.000000 6.366144 6.242236 4.746701 7.183113 6.297196 2.286336 0.000000 2.931758 1.289611 6.206770 1.283360 5.332263 5.045325 6.097528 0.000000 2.931753 6.206767 1.289613 5.332259 1.283358 6.097529 5.045319 5.128107 0.000000 5.670566 4.997831 4.997822 6.117037 6.117036 1.287409 1.287407 4.962709 4.962706 0.000000 2.427365 2.371024 4.820277 2.397881 4.306862 4.168002 4.793182 1.498910 3.848703 3.779203 0.000000 2.427366 4.820277 2.371022 4.306861 2.397884 4.793182 4.167994 3.848705 1.498910 3.779199 2.450376 0.000000 4.179267 4.104126 4.104121 4.810815 4.810816 2.376425 2.376422 3.765548 3.765546 1.491299 2.417288 2.417285 0.000000 1.371218 3.687795 3.687793 2.887743 2.887742 5.023258 5.023253 2.564550 2.564545 4.299348 1.423248 1.423248 2.808049 0.000000 3.710312 2.701115 4.995311 3.635546 5.103750 2.762859 3.640012 2.471640 4.325048 2.493002 1.405650 2.827564 1.403013 2.458668 0.000000 3.710312 4.995315 2.701109 5.103750 3.635547 3.640014 2.762852 4.325052 2.471639 2.493001 2.827568 1.405648 1.403013 2.458669 2.456473 0.000000 4.593355 2.327311 6.059925 3.929287 6.179721 2.447700 3.993624 2.651084 5.418762 2.717891 2.169167 3.921421 2.181856 3.447873 1.093856 3.448963 0.000000 4.593356 6.059929 2.327305 6.179721 3.929289 3.993623 2.447692 5.418765 2.651086 2.717887 3.921424 2.169167 2.181855 3.447874 3.448962 1.093856 4.355359 0.000000 C6H2FN3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.0791031999999 AuxInfo=1/0/N:15,16,13,11,12,14,1,10,8,9,6,7,2,4,3,5/E:(1,2)(4,5)(9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1,15.1,16.1/rA:18FO1O1O1O1O1O1NNNC3C3C3C3C3C3HH/rB:;;;;;;s2s4;s3s5;s6s7;s8;s9;s10;s1s11s12;s11s13;s12s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;; 0.5381365 0.5027521 0.2599216 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= 5050 NPrTT= 27370 LenC2= 4467 LenP2D= 15521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.88D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 157 157 157 158 158 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -943.264585370813 -943.313683633423 -0.049098262610 -941.385310763091 1.928372870332 -941.290271421372 0.095039341718 -943.594100986351 -2.303829564979 -943.005129076854 0.588971909497 -943.856614104714 -0.851485027860 -943.723786170704 0.132827934011 -943.899380397249 -0.175594226545 -943.928427292998 -0.029046895749 -943.931710341217 -0.003283048220 -943.932054060887 -0.000343719670 -943.932136511761 -0.000082450874 -943.932144459996 -0.000007948235 -943.932135320622 0.000009139374 -943.932132987685 0.000002332937 -943.932135581410 -0.000002593725 -943.932135608301 -0.000000026891 -943.932135694728 -0.000000086427 -943.932135712281 -0.000000017553 -943.932135717933 -0.000000005652 -943.932135717985 -0.000000000052 -943.932135717982 0.000000000002 -943.932135717986 -0.000000000004 -943.932135718002 -0.000000000015 -943.932135718 25 9.402385042010e+02 -4.372531718334e+03 1.409895135554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884701. IVT= 101506 IEndB= 101506 NGot= 939524096 MDV= 847885376 LenX= 847885376 LenY= 847858039 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93788896. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.08D-14 1.75D-09 XBig12= 6.31D+02 1.27D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.08D-14 1.75D-09 XBig12= 1.34D+03 1.06D+01. 54 vectors produced by pass 2 Test12= 1.08D-14 1.75D-09 XBig12= 3.52D+00 2.68D-01. 54 vectors produced by pass 3 Test12= 1.08D-14 1.75D-09 XBig12= 5.75D-03 1.04D-02. 54 vectors produced by pass 4 Test12= 1.08D-14 1.75D-09 XBig12= 2.16D-06 2.36D-04. 30 vectors produced by pass 5 Test12= 1.08D-14 1.75D-09 XBig12= 1.03D-09 3.64D-06. 2 vectors produced by pass 6 Test12= 1.08D-14 1.75D-09 XBig12= 2.16D-13 5.47D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 1.75D-09 XBig12= 4.93D-16 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 9.91D-15 Solved reduced A of dimension 303 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.668 0.000 153.112 -0.004 -0.006 40.094 442.300 0.001 399.221 -0.059 0.039 58.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT778.500S 2017-06-23T20:26:33.000+02:00 -24.35856 -18.84897 -18.84896 -18.84851 -18.84851 -18.84690 -18.84690 -14.26338 -14.26337 -14.26054 -10.10356 -10.05146 -10.05144 -10.04295 -10.01393 -10.01390 -1.20025 -1.16059 -1.15998 -1.15967 -1.00591 -1.00540 -1.00521 -0.90566 -0.82797 -0.82105 -0.72492 -0.71166 -0.71041 -0.60864 -0.59264 -0.56546 -0.54735 -0.53872 -0.52802 -0.52576 -0.51922 -0.51662 -0.51655 -0.48768 -0.48551 -0.47686 -0.47209 -0.45920 -0.43785 -0.40806 -0.39812 -0.33650 -0.32097 -0.31398 -0.31274 -0.31243 -0.30947 -0.30188 -0.29783 -0.28555 -0.28422 -0.27949 -0.19272 -0.19020 -0.17958 -0.10621 -0.10213 -0.06004 0.00559 0.02011 0.02266 0.04133 0.08859 0.09342 0.09679 0.10810 0.10815 0.14295 0.14337 0.16454 0.18626 0.19259 0.19390 0.20852 0.22379 0.24661 0.25447 0.25489 0.25643 0.28501 0.29329 0.30559 0.31637 0.31914 0.32056 0.32694 0.34138 0.39158 0.40379 0.41827 0.43178 0.45620 0.45872 0.48183 0.48850 0.49710 0.49763 0.50497 0.51158 0.51664 0.51932 0.55500 0.57468 0.60342 0.60789 0.61681 0.62466 0.63614 0.64541 0.64895 0.68926 0.70341 0.70377 0.71620 0.73644 0.75541 0.78748 0.80093 0.82268 0.82625 0.88554 0.91077 0.92905 0.95520 0.96167 0.98649 1.00757 1.03945 1.04722 1.16538 1.22241 1.25431 1.32790 1.35153 1.36202 1.49971 1.52132 1.53164 1.69028 1.70381 1.77002 1.89929 22.12454 22.45774 22.49181 22.55049 22.58965 22.67525 31.25390 31.30804 31.31053 41.39691 41.40484 41.40667 41.50091 41.50193 41.54053 52.91998 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O O O O O O N N N C C C C C C H H -0.080509 -0.173669 -0.173670 -0.145224 -0.145223 -0.169567 -0.169566 0.028563 0.028562 0.021618 0.329785 0.329786 0.504510 0.109254 -0.499948 -0.499946 0.352622 0.352623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O O O O O O N N N C C C C C C -0.080509 -0.173669 -0.173670 -0.145224 -0.145223 -0.169567 -0.169566 0.028563 0.028562 0.021618 0.329785 0.329786 0.504510 0.109254 -0.147326 -0.147324 0.00000 -3.15336937e-01 -7.52095350e-06 1.05984658e-03 1.57667658e+02 -1.57107382e-05 1.53112158e+02 -3.99791389e-03 -6.22327685e-03 4.00944738e+01 -28.7818 -23.9213 -4.4554 0.0008 0.0010 0.0011 5.7264 6.5399 55.5319 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 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