Gaussian 09 GINC-KIMIK2064 CBGUSER 000196974 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 141.1014032 0 1 AuxInfo=1/0/N:8,9,5,7,10,11,3,6,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:17FN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s3;s1s3;s4;s5;s7s8;s6;s2s10;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22963.inp" -scrdir="/scratch/" chk=000196974.chk nprocshared=4 mem=3GB #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 000196974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 14.0030740 12.0000000 12.0000000 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 2 0 0 0 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 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 2 3 3 3 4 5 5 6 7 7 8 8 9 10 10 11 6 4 11 4 5 6 7 8 12 10 9 13 9 14 15 11 16 17 1.3307 1.3938 1.3297 1.4277 1.4269 1.431 1.4325 1.3732 1.0906 1.3724 1.3715 1.092 1.4264 1.0895 1.0908 1.4325 1.0876 1.0989 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 A28 4 4 4 5 2 2 3 3 3 8 1 1 3 4 4 9 5 5 9 7 7 8 6 6 11 2 2 10 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 5 6 6 3 7 7 8 12 12 3 10 10 9 13 13 9 14 14 8 15 15 11 16 16 10 17 17 118.8068 119.1871 115.8431 124.9698 122.1892 118.2955 119.5153 120.0835 119.2215 120.695 118.427 119.1206 122.4524 119.7352 118.1362 122.1286 120.6964 120.7044 118.5991 120.7825 120.6332 118.5843 117.1829 122.8415 119.9756 123.5256 117.0614 119.413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 11 11 4 4 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 3 3 12 12 1 1 3 3 4 4 13 13 5 5 14 14 6 6 16 16 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 4 4 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 3 7 10 17 2 7 2 7 8 12 8 12 1 10 1 10 9 13 9 13 9 14 9 14 11 16 11 16 8 15 8 15 7 15 7 15 2 17 2 17 0.005 179.9982 -0.0012 179.9992 179.9938 0.0006 -0.005 -179.9982 0.0039 -179.9938 -179.9974 0.0049 -179.9976 0.0014 0.0037 -179.9973 -179.9972 0.0051 -0.0038 179.9985 -0.0053 179.9984 179.9923 -0.0039 -179.999 0.0009 0.002 -179.9981 0.0025 -179.9968 -179.9999 0.0008 0.0021 -179.9986 179.9985 -0.0023 -0.0023 179.9973 179.9979 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 96 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 16180 LenC2= 2956 LenP2D= 10975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.71D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01691 0.01708 0.01727 0.01895 0.01913 0.01944 0.01963 0.02038 0.02087 0.02097 0.02134 0.02170 0.02256 0.02287 0.14579 0.16000 0.16000 0.16010 0.16028 0.16096 0.19573 0.22016 0.22545 0.22591 0.24554 0.24912 0.25119 0.33807 0.34589 0.34667 0.34752 0.34839 0.34891 0.35220 0.37776 0.39004 0.39881 0.40801 0.43078 0.44505 0.46340 0.48576 0.49939 0.50651 0.58515 RFO step: Lambda=-2.07170619D-06. 1 2 0.00059424 0.00000048 0.00000033 0.00000017 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 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.65686 2.63062 2.54524 2.74478 2.70228 2.69716 2.70365 2.64064 2.06805 2.62200 2.64129 2.06760 2.70601 2.06972 2.06999 2.70905 2.06474 2.07093 2.05110 2.09765 2.02008 2.16546 2.14535 2.06993 2.06791 2.08916 2.08138 2.11265 2.06199 2.08802 2.13317 2.10266 2.04914 2.13138 2.10352 2.09291 2.08676 2.10547 2.09224 2.08548 2.04492 2.12003 2.11823 2.17175 2.03052 2.08091 0.00001 3.14158 -0.00001 3.14158 -3.14159 0.00002 0.00000 -3.14157 -0.00001 3.14157 3.14158 -0.00002 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 -0.00001 3.14158 0.00000 -3.14159 -3.14158 0.00002 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14158 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 0.00004 -0.00020 -0.00030 0.00006 -0.00003 -0.00014 0.00013 -0.00032 -0.00001 -0.00026 -0.00029 -0.00006 0.00002 -0.00005 -0.00001 0.00015 -0.00009 0.00002 0.00029 -0.00012 -0.00025 0.00037 -0.00006 0.00003 0.00003 0.00007 -0.00004 -0.00003 -0.00004 -0.00029 0.00033 -0.00007 0.00013 -0.00006 0.00003 0.00003 -0.00007 0.00005 0.00002 -0.00007 -0.00011 0.00008 0.00003 -0.00020 0.00004 0.00017 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 0.00153 -0.00018 0.00016 0.00039 -0.00026 -0.00053 -0.00013 -0.00005 -0.00009 -0.00021 -0.00009 0.00002 -0.00031 -0.00007 -0.00008 -0.00014 -0.00016 0.00002 0.00015 0.00011 -0.00066 0.00055 0.00010 0.00013 -0.00023 -0.00006 0.00002 0.00004 -0.00019 -0.00074 0.00093 0.00004 0.00030 -0.00034 0.00002 -0.00029 0.00027 0.00012 -0.00041 0.00029 -0.00040 0.00000 0.00040 -0.00012 -0.00033 0.00044 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00070 -0.00035 -0.00059 0.00001 0.00011 0.00000 0.00046 -0.00058 0.00006 -0.00036 -0.00045 -0.00019 0.00025 -0.00007 0.00006 0.00049 -0.00013 0.00002 0.00114 -0.00049 -0.00058 0.00108 -0.00032 -0.00002 0.00034 0.00033 -0.00019 -0.00014 -0.00007 -0.00074 0.00080 -0.00028 0.00054 -0.00026 0.00002 0.00047 -0.00049 0.00008 0.00050 -0.00058 -0.00021 0.00031 -0.00010 -0.00084 0.00026 0.00058 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00083 -0.00052 -0.00043 0.00040 -0.00014 -0.00054 0.00033 -0.00063 -0.00004 -0.00056 -0.00054 -0.00017 -0.00007 -0.00014 -0.00002 0.00036 -0.00029 0.00004 0.00129 -0.00038 -0.00124 0.00163 -0.00022 0.00011 0.00011 0.00028 -0.00017 -0.00010 -0.00025 -0.00148 0.00174 -0.00024 0.00084 -0.00060 0.00004 0.00019 -0.00022 0.00020 0.00009 -0.00029 -0.00060 0.00030 0.00030 -0.00095 -0.00007 0.00102 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 2.65768 2.63010 2.54481 2.74519 2.70214 2.69663 2.70398 2.64001 2.06801 2.62143 2.64075 2.06743 2.70594 2.06958 2.06997 2.70941 2.06445 2.07097 2.05239 2.09726 2.01883 2.16709 2.14512 2.07004 2.06803 2.08944 2.08120 2.11254 2.06174 2.08654 2.13491 2.10243 2.04998 2.13078 2.10355 2.09309 2.08654 2.10567 2.09232 2.08520 2.04432 2.12033 2.11853 2.17080 2.03045 2.08193 -0.00001 -3.14159 0.00000 -3.14159 -3.14159 -0.00001 0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00001 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000113 0.002329 0.000594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.047323e-06 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 2 3 3 3 4 5 5 6 7 7 8 8 9 10 10 11 6 4 11 4 5 6 7 8 12 10 9 13 9 14 15 11 16 17 1.4059 1.3921 1.3469 1.4525 1.43 1.4273 1.4307 1.3974 1.0944 1.3875 1.3977 1.0941 1.432 1.0952 1.0954 1.4336 1.0926 1.0959 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 4 4 4 5 2 2 3 3 3 8 1 1 3 4 4 9 5 5 9 7 7 8 6 6 11 2 2 10 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 5 6 6 3 7 7 8 12 12 3 10 10 9 13 13 9 14 14 8 15 15 11 16 16 10 17 17 117.5194 120.1862 115.7418 124.072 122.9193 118.5981 118.4827 119.7002 119.2541 121.0457 118.1435 119.6347 122.2218 120.4738 117.4072 122.119 120.5227 119.9146 119.5626 120.6344 119.8762 119.4894 117.1654 121.4688 121.3657 124.4323 116.3403 119.2274 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-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 = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 11 11 4 4 5 5 6 6 4 4 6 6 4 4 5 5 2 2 3 3 3 3 12 12 1 1 3 3 4 4 13 13 5 5 14 14 6 6 16 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 4 4 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 3 7 10 17 2 7 2 7 8 12 8 12 1 10 1 10 9 13 9 13 9 14 9 14 11 16 11 16 8 15 8 15 7 15 7 15 2 17 2 0.0003 -180.0008 -0.0005 -180.0006 -179.9998 0.0012 0.0 180.0011 -0.0008 -180.0015 179.9994 -0.0013 179.9999 -0.0002 -0.0002 179.9997 180.0002 0.0005 -0.0008 -180.0005 -0.0002 -179.9997 -179.9994 0.001 -180.0001 -0.0004 0.0 179.9997 -0.0002 180.0001 179.9995 -0.0002 0.0006 180.0004 -179.9998 0.0 0.0003 -179.9996 -179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.1014032 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-0.00529 -0.06921 -0.00002 -0.69663 -0.75961 -0.87938 0.52574 -1.10235 -0.64740 0.00002 0.34934 -0.44219 -0.32326 -0.66076 -0.68653 -0.67877 -0.19949 1.74338 -0.39914 -1.21445 -2.58362 0.29121 -0.34158 2.36059 1.69809 -1.35892 -0.48398 -0.11276 -0.00713 -0.08344 0.02007 0.00545 -0.02659 -0.01694 -0.02650 0.02726 -0.09019 -0.04789 1 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13092 0.86136 1.02465 0.90450 1.41455 1.14684 1.38671 0.47750 0.31992 0.49038 1.15974 0.83031 0.88712 0.74778 0.94729 1.14939 0.83363 -0.09405 0.27836 0.28240 1.17427 0.81385 0.75365 0.42757 0.91032 0.92975 0.80353 -0.06177 -0.17974 0.23482 1.17438 0.81384 0.76525 0.40269 0.91456 0.88725 0.78101 -0.02292 0.09249 0.21721 1.17434 0.81404 0.75269 0.53195 0.92212 0.94788 0.76272 0.04477 0.16864 0.23495 1.17443 0.81386 0.78755 0.23420 0.97302 0.72916 0.82608 -0.03795 0.02352 0.18123 1.17438 0.81401 0.75830 0.52118 0.91310 0.95915 0.74780 0.04417 0.14669 0.22135 1.17439 0.81412 0.75596 0.52664 0.94296 0.92545 0.75186 0.07079 0.03783 0.23633 1.17440 0.81413 0.75736 0.52259 0.95275 0.91749 0.74857 0.12966 -0.04830 0.24022 1.17429 0.81412 0.74808 0.54153 0.94637 0.91433 0.79592 0.15333 -0.00970 0.25954 1.17442 0.81415 0.77102 0.49209 0.90502 0.93351 0.74618 0.12741 0.16638 0.21755 0.51496 0.22692 0.51203 0.22017 0.51791 0.24495 0.51743 0.24512 0.51011 0.23318 0.51480 0.24104 -0.5533 -0.9502 0.0001 1.0995 -49.4399 -65.3619 -65.7078 2.7793 0.0000 -0.0005 10.7299 -5.1920 -5.5379 2.7793 0.0000 -0.0005 4.5361 -14.2914 0.0017 -11.0229 9.0856 0.0001 5.4180 -2.3429 0.0017 0.0006 -1044.8142 -694.7377 -69.4593 10.8346 0.0012 2.3440 -0.0038 0.0008 -0.0001 -288.4197 -238.5027 -130.9944 0.0001 0.0003 -8.7549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.1014032 AuxInfo=1/0/N:8,9,5,7,10,11,3,6,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:17FN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s3;s1s3;s4;s5;s7s8;s6;s2s10;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.237263 0.000000 2.430399 2.499041 0.000000 3.727988 1.392065 1.452475 0.000000 2.892092 3.788866 1.429986 2.498649 0.000000 1.405948 2.831314 1.427277 2.438761 2.523656 0.000000 4.906249 2.427226 2.477631 1.430711 2.853866 3.749119 0.000000 4.287915 4.244506 2.444905 2.852954 1.397365 3.778729 2.458418 0.000000 5.124548 3.709803 2.833143 2.455366 2.456753 4.257873 1.397711 1.431957 0.000000 2.414751 2.460230 2.464572 2.801155 3.791039 1.387501 4.231866 4.908505 5.085307 0.000000 3.705364 1.346881 2.803858 2.341915 4.232331 2.407603 3.645745 5.033582 4.796947 1.433569 0.000000 2.571526 4.677105 2.184492 3.485548 1.094365 2.773738 3.948200 2.174298 3.456098 4.155189 4.892497 0.000000 5.853349 2.612754 3.457560 2.164526 3.947721 4.601673 1.094128 3.464035 2.185607 4.834210 3.953760 5.041975 0.000000 4.957872 5.339384 3.440350 3.948069 2.163033 4.679579 3.442689 1.095249 2.190352 5.894950 6.109508 2.507991 4.363932 0.000000 6.196539 4.588445 3.928449 3.447932 3.441023 5.353228 2.163052 2.189674 1.095394 6.152738 5.766500 4.353025 2.525189 2.511546 0.000000 2.668896 3.437458 3.459680 3.893290 4.688681 2.168358 5.323953 5.895138 6.159180 1.092614 2.208955 4.876045 5.901834 6.836068 7.233435 0.000000 4.595988 2.079637 3.899691 3.323524 5.327804 3.401593 4.505188 6.094442 5.751093 2.188672 1.095887 5.976755 4.610427 7.178139 6.663346 2.537479 0.000000 1.8610396 1.1127033 0.6963564 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 16180 LenC2= 2955 LenP2D= 10943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.14D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -500.389722306325 -500.412350840067 -0.022628533742 -500.488349926696 -0.075999086630 -500.495531305698 -0.007181379001 -500.519147820223 -0.023616514526 -500.520541669624 -0.001393849401 -500.520662278075 -0.000120608450 -500.520674214274 -0.000011936199 -500.520629910212 0.000044304062 -500.520629843759 0.000000066453 -500.520630042784 -0.000000199025 -500.520630076212 -0.000000033427 -500.520630084803 -0.000000008591 -500.520630085217 -0.000000000415 -500.520630085258 -0.000000000041 -500.520630085271 -0.000000000013 -500.520630085 16 4.985355410946e+02 -2.271219166353e+03 7.210336698858e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29196103. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17668488e-01 -3.73833256e-01 2.74479120e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.012318444 -0.057433133 0.000000108 -0.014152231 0.010376777 -0.000005632 0.002159726 -0.004718841 0.000000639 0.003428204 0.016175769 0.000012274 0.017402178 -0.010963078 -0.000000422 -0.018991376 0.036180051 -0.000000908 0.015017238 0.012385696 -0.000005746 -0.016092141 0.003167669 0.000004710 -0.016629672 -0.009759934 -0.000004343 0.007103311 0.015720715 0.000000116 0.009974442 -0.003326628 0.000000020 0.000939350 -0.003030986 -0.000003938 0.001328692 0.001352941 0.000001056 -0.002078473 -0.003529827 0.000000359 -0.002866673 0.001838574 0.000001072 0.002573286 -0.003569353 0.000000684 -0.001434306 -0.000866412 -0.000000050 0.057433133 0.012242155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -500.526801412773 -500.526828519047 -0.000027106274 -500.526827442588 0.000001076458 -500.526837140104 -0.000009697516 -500.526837742559 -0.000000602455 -500.526837793963 -0.000000051404 -500.526837801445 -0.000000007482 -500.526837801688 -0.000000000243 -500.526837801745 -0.000000000057 -500.526837801748 -0.000000000003 -500.526837802 10 4.980919232907e+02 -2.259912149638e+03 7.156782744448e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29195521. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00004 -0.73649 0.86182 -0.83722 0.71889 -1.06392 -0.59817 0.00002 0.36932 -0.45346 -0.42281 0.59051 0.32899 -0.86245 -0.05791 -1.85994 -0.23995 -0.93013 -2.63363 0.32842 -0.42422 2.41405 -1.54957 -1.51286 -0.49793 -0.11179 0.00811 -0.08430 -0.01499 0.00357 -0.03229 -0.02314 -0.02191 0.02723 -0.08858 -0.04860 1 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13099 0.86132 1.02675 0.91594 1.40888 1.11701 1.38946 0.48888 0.35074 0.50299 1.15979 0.83025 0.89071 0.76221 0.93980 1.14093 0.83147 -0.08488 0.27323 0.28330 1.17430 0.81386 0.75386 0.43606 0.90924 0.92170 0.79912 -0.08283 -0.18475 0.23409 1.17440 0.81385 0.76561 0.40801 0.91556 0.87803 0.77985 -0.03132 0.10255 0.21921 1.17437 0.81406 0.75268 0.54859 0.91404 0.94477 0.75668 0.04733 0.16412 0.23662 1.17454 0.81385 0.78429 0.30189 0.96366 0.70094 0.81778 -0.03740 0.01847 0.19108 1.17441 0.81403 0.75788 0.53549 0.90790 0.95422 0.74442 0.03709 0.14243 0.22616 1.17442 0.81415 0.75602 0.53783 0.93434 0.92132 0.74621 0.07236 0.03664 0.24054 1.17443 0.81415 0.75736 0.53473 0.94593 0.91058 0.74356 0.13034 -0.04058 0.24325 1.17432 0.81413 0.74916 0.54504 0.94473 0.90720 0.78991 0.14532 -0.01216 0.25739 1.17444 0.81415 0.77159 0.49494 0.90054 0.93014 0.74558 0.12086 0.16584 0.22134 0.51228 0.22740 0.51105 0.22358 0.51506 0.25031 0.51491 0.25004 0.50734 0.23640 0.51529 0.23776 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F N C C C C C C C C C H H H H H H -0.192952 -0.026807 0.225357 -0.025748 -0.353267 0.270890 -0.294036 -0.233830 -0.213734 -0.315030 -0.339427 0.260317 0.265379 0.234624 0.235055 0.256262 0.246948 0.00000 -2.64669723e-01 -2.54926916e-01 1.29719415e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6727 -0.6480 0.0000 0.9340 -49.3061 -65.9059 -66.0347 3.3859 -0.0001 0.0001 11.1095 -5.4903 -5.6191 3.3859 -0.0001 0.0001 4.4884 -13.1430 0.0000 -12.5147 10.0544 0.0001 5.5004 -2.2423 -0.0001 0.0000 -1047.5210 -719.9942 -70.1064 13.4403 -0.0006 7.5601 0.0040 0.0002 0.0033 -293.8585 -240.9292 -135.2443 0.0007 -0.0004 -8.1696 0 -500.5268378 7.428E-9 2.301E-4 8.2596226,-4.0819258,-4.1776968,2.5173708,-0.0000374,0.0000737 C01 [X(C9H6F1N1)] -0.2646697 -0.2549269 0.0000013 @ 0.000110792 -0.000010786 0.000000094 0.000178185 -0.000530934 -0.000000784 0.000172265 -0.000632963 -0.000000790 0.000145709 0.000192342 0.000002318 -0.000413462 0.000312673 -0.000000783 -0.000170236 0.000813251 -0.000000486 -0.000250331 -0.000004302 -0.000000871 0.000287554 -0.000232982 0.000000699 0.000235944 0.000243615 -0.000000271 0.000065301 -0.000609679 0.000000288 -0.000159638 0.000415439 -0.000000075 0.000009979 0.000006781 0.000000749 -0.000090031 -0.000082133 0.000000126 0.000011082 0.000056654 -0.000000282 -0.000009074 -0.000059275 0.000000031 -0.000082002 0.000055189 -0.000000287 -0.000042039 0.000067110 0.000000324 141.1014032 AuxInfo=1/0/N:8,9,5,7,10,11,3,6,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:17FN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s3;s1s3;s4;s5;s7s8;s6;s2s10;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000196974 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H6FN)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 141.1014032 0 1 AuxInfo=1/0/N:8,9,5,7,10,11,3,6,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:17FN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s3;s1s3;s4;s5;s7s8;s6;s2s10;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23304.inp" -scrdir="/scratch/" chk=000196974-Freq.chk nprocshared=4 mem=3GB #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 000196974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 14.0030740 12.0000000 12.0000000 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 2 0 0 0 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 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| 0.000772 0.000218 0.003663 0.001074 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.666057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 545.6151208171 122 288 122 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.1014032 AuxInfo=1/0/N:8,9,5,7,10,11,3,6,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:17FN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s3;s1s3;s4;s5;s7s8;s6;s2s10;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.237262 0.000000 2.430399 2.499040 0.000000 3.727988 1.392064 1.452475 0.000000 2.892092 3.788866 1.429986 2.498649 0.000000 1.405948 2.831315 1.427278 2.438761 2.523656 0.000000 4.906248 2.427226 2.477630 1.430711 2.853866 3.749119 0.000000 4.287916 4.244506 2.444905 2.852954 1.397366 3.778729 2.458417 0.000000 5.124548 3.709803 2.833143 2.455367 2.456753 4.257874 1.397711 1.431957 0.000000 2.414751 2.460230 2.464572 2.801154 3.791039 1.387501 4.231865 4.908505 5.085307 0.000000 3.705364 1.346881 2.803858 2.341915 4.232331 2.407604 3.645745 5.033582 4.796947 1.433570 0.000000 2.571526 4.677105 2.184492 3.485548 1.094365 2.773737 3.948200 2.174299 3.456098 4.155189 4.892497 0.000000 5.853349 2.612755 3.457560 2.164527 3.947721 4.601674 1.094129 3.464035 2.185607 4.834210 3.953760 5.041976 0.000000 4.957872 5.339385 3.440350 3.948070 2.163034 4.679579 3.442688 1.095250 2.190352 5.894950 6.109508 2.507991 4.363932 0.000000 6.196539 4.588446 3.928448 3.447933 3.441023 5.353228 2.163053 2.189673 1.095394 6.152737 5.766500 4.353025 2.525189 2.511546 0.000000 2.668896 3.437458 3.459681 3.893290 4.688681 2.168358 5.323953 5.895138 6.159181 1.092614 2.208955 4.876045 5.901834 6.836068 7.233435 0.000000 4.595988 2.079637 3.899691 3.323524 5.327804 3.401594 4.505188 6.094443 5.751093 2.188673 1.095887 5.976756 4.610427 7.178139 6.663346 2.537479 0.000000 C9H6FN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.1014032 AuxInfo=1/0/N:8,9,5,7,10,11,3,6,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:17FN2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s2s3;s3;s1s3;s4;s5;s7s8;s6;s2s10;s5;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 1.8610397 1.1127033 0.6963564 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 16180 LenC2= 2955 LenP2D= 10943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.14D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -500.405445459312 -500.422279329355 -0.016833870043 -500.493801978284 -0.071522648929 -500.503557898463 -0.009755920179 -500.525238073779 -0.021680175315 -500.526742029224 -0.001503955445 -500.526892301053 -0.000150271829 -500.526902495119 -0.000010194066 -500.526903556382 -0.000001061263 -500.526853310504 0.000050245878 -500.526853364692 -0.000000054187 -500.526853408018 -0.000000043327 -500.526853443091 -0.000000035073 -500.526853447059 -0.000000003968 -500.526853447096 -0.000000000037 -500.526853447122 -0.000000000026 -500.526853447127 -0.000000000004 -500.526853447 17 4.980918586415e+02 -2.259912079181e+03 7.156782462756e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29195721. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29188923. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.91D-15 1.85D-09 XBig12= 4.23D+02 1.39D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.91D-15 1.85D-09 XBig12= 1.01D+02 1.94D+00. 51 vectors produced by pass 2 Test12= 5.91D-15 1.85D-09 XBig12= 8.91D-01 1.23D-01. 51 vectors produced by pass 3 Test12= 5.91D-15 1.85D-09 XBig12= 6.25D-04 3.08D-03. 42 vectors produced by pass 4 Test12= 5.91D-15 1.85D-09 XBig12= 1.11D-07 3.68D-05. 11 vectors produced by pass 5 Test12= 5.91D-15 1.85D-09 XBig12= 1.04D-11 4.87D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.85D-09 XBig12= 1.06D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 259 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.453 -10.043 110.119 0.000 -0.001 40.148 325.306 -19.961 259.137 0.000 -0.002 58.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT432.900S 2017-10-30T21:53:16.000+01:00 -24.29319 -14.00886 -10.01259 -9.95824 -9.95377 -9.94269 -9.93235 -9.92642 -9.92531 -9.92484 -9.91930 -1.12219 -0.87916 -0.78743 -0.75070 -0.70022 -0.68816 -0.59843 -0.59095 -0.55515 -0.49954 -0.49148 -0.47814 -0.42839 -0.42243 -0.41412 -0.40304 -0.39734 -0.38749 -0.36626 -0.34798 -0.32938 -0.31812 -0.31693 -0.27668 -0.24598 -0.22121 -0.21665 -0.09529 -0.06486 -0.02893 0.02578 0.03375 0.09685 0.11593 0.12397 0.12631 0.13319 0.13767 0.14884 0.16000 0.18959 0.20591 0.22145 0.23153 0.24124 0.24556 0.26088 0.28034 0.28801 0.30496 0.31865 0.31967 0.33768 0.34123 0.34153 0.34559 0.35874 0.37063 0.37862 0.38630 0.39422 0.39927 0.40278 0.41847 0.43575 0.44410 0.45504 0.50474 0.51632 0.53424 0.57215 0.58486 0.60604 0.61450 0.64240 0.65608 0.67755 0.68745 0.73538 0.75523 0.84711 0.88335 0.89621 0.91380 0.93260 0.95053 0.95504 0.97510 0.98651 1.03375 1.09274 1.12459 1.13338 1.15604 1.19479 1.28882 1.33220 1.43605 1.47839 1.90401 22.23868 22.44990 22.50570 22.55658 22.56885 22.63386 22.66836 22.69796 22.75470 31.53544 52.96900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F N C C C C C C C C C H H H H H H -0.192951 -0.026824 0.225309 -0.025749 -0.353281 0.270908 -0.294036 -0.233821 -0.213737 -0.315014 -0.339418 0.260337 0.265381 0.234631 0.235060 0.256257 0.246947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F N C C C C C C C C C -0.192951 -0.026824 0.225309 -0.025749 -0.092944 0.270908 -0.028656 0.000810 0.021323 -0.058757 -0.092471 0.00000 -2.54418042e-01 2.65106206e-01 -1.64294391e-06 1.50453253e+02 -1.00433412e+01 1.10118500e+02 1.35841283e-04 -5.85805650e-04 4.01475738e+01 -0.0007 -0.0005 0.0001 9.2652 16.5574 17.3264 138.0021 175.2907 251.5892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 137.9917 175.2901 251.5867 253.9656 418.2971 454.7083 467.5166 472.1964 517.7270 554.4438 587.4481 637.4426 696.3726 779.5284 783.3127 803.9488 838.3721 839.6593 885.9443 942.9337 974.9428 1001.7183 1005.4840 1020.6596 1063.2029 1138.4154 1168.2679 1215.4660 1232.5872 1263.6151 1333.1611 1377.6796 1388.5555 1423.4320 1453.5829 1498.0734 1549.8469 1596.3694 1630.6652 3136.1900 3136.6105 3150.4677 3166.6630 3175.7805 3186.6531 4.8665 4.2991 8.2235 6.3694 3.1769 6.8480 3.1365 6.5058 8.1799 7.6724 3.8974 3.4738 6.0080 1.3635 3.3479 5.6141 1.3300 6.7305 1.5731 1.4110 1.3617 1.3256 3.5836 2.0497 2.7106 1.4600 1.1541 2.0654 2.4054 1.6713 5.1154 1.8314 3.0561 3.1509 2.7689 4.0542 7.0413 6.8656 7.3640 1.0863 1.0905 1.0898 1.0958 1.0999 1.0955 0.0546 0.0778 0.3067 0.2420 0.3275 0.8342 0.4039 0.8547 1.2918 1.3896 0.7924 0.8316 1.7166 0.4882 1.2103 2.1379 0.5508 2.7958 0.7275 0.7392 0.7626 0.7837 2.1346 1.2581 1.8053 1.1148 0.9280 1.7978 2.1532 1.5723 5.3566 2.0479 3.4717 3.7615 3.4469 5.3606 9.9650 10.3085 11.5371 6.2952 6.3210 6.3731 6.4742 6.5361 6.5546 0.7593 6.6514 2.3327 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