Gaussian 09 GINC-KIMIK2034 CBGUSER 000196975 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:10,6,9,7,11,5,3,8,4,1,2/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;s3;s4;s1s5;s7s8;s6;s2s10;s5;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30244.inp" -scrdir="/scratch/" chk=000196975.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000196975 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 6 7 7 8 9 10 10 11 8 4 11 4 5 6 7 8 12 10 13 9 14 9 15 11 16 17 1.3344 1.3913 1.3287 1.4253 1.4274 1.4316 1.4374 1.3724 1.089 1.371 1.0903 1.3697 1.0933 1.4267 1.0905 1.4356 1.0878 1.0979 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 3 3 10 4 4 9 1 1 5 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 10 13 13 9 14 14 5 9 9 8 15 15 11 16 16 10 17 17 118.2938 119.3534 117.8795 122.7671 121.9272 117.953 120.1198 118.0452 119.6744 122.2805 119.5713 118.9578 121.471 120.0915 118.0711 121.8374 119.0375 117.0863 123.8762 118.5139 121.6017 119.8844 119.0725 121.7574 119.1701 123.2557 117.003 119.7413 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 3 3 13 13 4 4 14 14 1 1 5 5 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 10 13 10 13 9 14 9 14 1 9 1 9 11 16 11 16 8 15 8 15 7 15 7 15 2 17 2 17 0.0033 179.9969 0.0026 -179.9972 179.9892 -0.0043 -0.0071 179.9995 0.0022 -179.9952 179.9982 0.0008 0.0049 -179.9945 -179.9912 0.0095 -179.9899 0.0076 0.0038 -179.9987 -179.9899 0.0004 0.0074 179.9977 0.0005 179.9981 179.9999 -0.0026 -0.0012 179.9997 -179.9987 0.0022 179.9896 -0.0113 -0.0009 179.9982 -0.0045 179.9953 179.9978 -0.0024 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= 2944 LenP2D= 10928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.05D-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) 0.01675 0.01703 0.01733 0.01872 0.01904 0.01939 0.01961 0.02030 0.02073 0.02105 0.02138 0.02170 0.02268 0.02300 0.14319 0.16000 0.16000 0.16004 0.16039 0.16101 0.19713 0.22100 0.22616 0.24202 0.24427 0.24931 0.25025 0.33733 0.34051 0.34459 0.34806 0.34845 0.35059 0.35111 0.38523 0.38841 0.39839 0.40957 0.41422 0.44494 0.47738 0.49080 0.49941 0.52555 0.58308 RFO step: Lambda=-1.38414812D-06. 1 2 0.00057051 0.00000024 0.00000019 0.00000010 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 2.66214 2.62803 2.54587 2.74437 2.70475 2.71006 2.70791 2.62463 2.06904 2.63810 2.07118 2.63743 2.06658 2.68971 2.06725 2.70856 2.06812 2.07245 2.05140 2.08626 2.05167 2.14526 2.13943 2.06209 2.08166 2.06666 2.11436 2.10217 2.08209 2.08851 2.11258 2.10668 2.05442 2.12209 2.07782 2.04985 2.15551 2.06961 2.13038 2.08320 2.07940 2.11744 2.08634 2.16237 2.02674 2.09408 0.00000 3.14158 -0.00001 3.14158 -3.14157 0.00003 0.00001 -3.14157 -0.00001 3.14158 -3.14159 0.00000 -0.00001 3.14157 3.14157 -0.00003 3.14158 -0.00001 -0.00003 3.14157 3.14159 -0.00002 0.00000 3.14158 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00001 0.00002 -3.14157 0.00001 -3.14158 -3.14158 0.00001 0.00002 -0.00027 -0.00029 -0.00011 0.00021 -0.00011 0.00004 -0.00030 -0.00011 -0.00034 -0.00001 -0.00011 0.00003 0.00011 -0.00011 0.00013 -0.00001 -0.00003 0.00004 -0.00008 -0.00005 0.00012 0.00004 -0.00017 0.00013 -0.00013 0.00004 0.00009 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00005 -0.00022 -0.00004 0.00026 -0.00014 -0.00003 0.00017 0.00000 -0.00006 0.00006 -0.00006 -0.00006 0.00011 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 0.00069 -0.00005 0.00015 0.00016 -0.00004 -0.00012 -0.00002 -0.00012 -0.00009 0.00003 -0.00006 0.00004 -0.00001 -0.00030 -0.00008 -0.00028 -0.00005 0.00001 0.00008 -0.00006 -0.00008 0.00013 -0.00005 0.00005 0.00000 -0.00020 0.00027 -0.00006 0.00007 0.00008 -0.00014 0.00010 0.00007 -0.00017 -0.00039 -0.00008 0.00048 -0.00032 0.00003 0.00028 0.00007 -0.00012 0.00005 -0.00009 -0.00008 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 -0.00023 -0.00058 -0.00057 -0.00032 0.00058 -0.00019 0.00011 -0.00050 -0.00024 -0.00065 0.00003 -0.00020 0.00010 0.00047 -0.00027 0.00052 0.00001 -0.00012 0.00009 -0.00024 -0.00016 0.00040 0.00020 -0.00077 0.00057 -0.00045 -0.00002 0.00046 0.00010 -0.00007 -0.00003 -0.00020 -0.00019 0.00039 -0.00068 -0.00010 0.00077 -0.00045 -0.00032 0.00077 -0.00004 -0.00035 0.00039 -0.00019 -0.00039 0.00058 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00045 -0.00063 -0.00042 -0.00016 0.00054 -0.00031 0.00010 -0.00062 -0.00033 -0.00062 -0.00003 -0.00016 0.00009 0.00016 -0.00035 0.00025 -0.00004 -0.00011 0.00016 -0.00030 -0.00023 0.00053 0.00015 -0.00072 0.00057 -0.00065 0.00025 0.00040 0.00017 0.00001 -0.00017 -0.00009 -0.00012 0.00022 -0.00107 -0.00018 0.00125 -0.00077 -0.00029 0.00105 0.00003 -0.00047 0.00044 -0.00028 -0.00047 0.00075 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 2.66259 2.62741 2.54545 2.74421 2.70529 2.70975 2.70800 2.62401 2.06871 2.63748 2.07115 2.63728 2.06668 2.68987 2.06689 2.70881 2.06808 2.07234 2.05157 2.08595 2.05144 2.14580 2.13958 2.06138 2.08222 2.06601 2.11461 2.10257 2.08226 2.08852 2.11241 2.10658 2.05430 2.12230 2.07675 2.04967 2.15676 2.06884 2.13009 2.08426 2.07944 2.11697 2.08678 2.16209 2.02627 2.09483 -0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 3.14159 -0.00001 0.00000 -3.14159 3.14158 0.00000 -0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14158 0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000339 0.000097 0.002164 0.000571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.265648e-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 6 7 7 8 9 10 10 11 8 4 11 4 5 6 7 8 12 10 13 9 14 9 15 11 16 17 1.4087 1.3907 1.3472 1.4523 1.4313 1.4341 1.433 1.3889 1.0949 1.396 1.096 1.3957 1.0936 1.4233 1.0939 1.4333 1.0944 1.0967 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 10 4 4 9 1 1 5 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 10 13 13 9 14 14 5 9 9 8 15 15 11 16 16 10 17 17 117.5368 119.5337 117.5519 122.9144 122.5805 118.1493 119.2702 118.4106 121.1439 120.4455 119.2951 119.6627 121.0421 120.7038 117.7096 121.5866 119.0503 117.4478 123.5019 118.5798 122.0615 119.3587 119.1411 121.3202 119.5387 123.8946 116.1235 119.9819 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 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 3 3 13 13 4 4 14 14 1 1 5 5 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 10 13 10 13 9 14 9 14 1 9 1 9 11 16 11 16 8 15 8 15 7 15 7 15 2 17 2 0.0002 -180.0005 -0.0008 179.9992 -179.999 0.0017 0.0005 180.0011 -0.0005 -180.0006 180.0 0.0 -0.0006 179.9989 179.9988 -0.0017 179.9992 -0.0007 -0.0015 -180.0013 179.9999 -0.0009 0.0 -180.0009 0.0001 179.9999 -179.9994 0.0005 0.0001 179.9998 179.9999 -0.0004 -179.9997 0.0007 0.0011 -179.9985 0.0006 -179.9993 -179.9992 -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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-0.83278 -0.00189 -0.00024 0.27203 0.96624 0.03318 -0.00063 -0.93089 -0.95323 0.00036 -0.04236 0.06603 -0.00017 0.55699 1.37579 -1.30604 -0.00323 -0.92265 -0.20190 -2.86071 -0.60492 -1.29252 -0.00081 0.44458 0.11908 1.48197 -0.72871 0.07461 -1.08576 -0.53134 0.00018 0.51945 -0.38031 0.60520 0.37958 -0.82753 -0.26683 0.40630 -0.95143 -2.02423 -0.72971 0.54962 3.10292 0.85094 -0.72690 -1.10230 -2.04195 -0.02675 -0.09803 -0.04348 -0.05955 -0.02983 -0.03727 -0.02411 -0.03509 0.03373 0.03110 -0.08699 -0.00263 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 1.02384 0.90583 1.15639 1.40132 1.39077 0.33022 0.47160 0.49590 1.15975 0.83029 0.88924 0.74618 0.93127 1.17446 0.82008 -0.10620 0.28293 0.28095 1.17432 0.81390 0.75848 0.39298 0.92592 0.92354 0.77379 -0.14274 -0.28542 0.21178 1.17435 0.81387 0.76186 0.41187 0.88240 0.91799 0.79229 0.03163 0.07120 0.21857 1.17426 0.81407 0.74573 0.55656 0.91333 0.94435 0.80369 0.14639 0.20730 0.25703 1.17438 0.81403 0.75906 0.51011 0.93071 0.94736 0.74497 0.00975 0.18119 0.23209 1.17440 0.81401 0.75891 0.52240 0.92066 0.95312 0.74096 -0.01100 0.16166 0.21898 1.17444 0.81395 0.78499 0.28053 0.73867 0.95030 0.83703 0.01214 -0.11367 0.18568 1.17433 0.81412 0.75174 0.54800 0.95784 0.90419 0.78056 0.11931 0.07610 0.24988 1.17438 0.81413 0.75668 0.50865 0.94825 0.92198 0.75606 0.05925 0.00060 0.24156 1.17441 0.81417 0.77007 0.50088 0.93273 0.90695 0.74838 0.14746 0.16208 0.21901 0.51148 0.22517 0.51738 0.23419 0.51098 0.22157 0.51100 0.22709 0.51648 0.24848 0.51595 0.24225 0.9647 -1.6258 -0.0002 1.8905 -60.7079 -57.4495 -65.6696 -7.9721 0.0010 0.0002 0.5678 3.8262 -4.3940 -7.9721 0.0010 0.0002 37.9276 -12.2093 0.0012 -13.1874 3.4820 0.0007 -6.1052 0.3680 -0.0017 0.0000 -1441.2900 -491.7052 -69.3304 -39.6260 0.0200 -16.6784 -0.0034 -0.0037 -0.0052 -324.6228 -274.6535 -111.9462 0.0019 -0.0023 11.1920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.1014032 AuxInfo=1/0/N:10,6,9,7,11,5,3,8,4,1,2/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;s3;s4;s1s5;s7s8;s6;s2s10;s5;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.606258 0.000000 3.713001 2.493627 0.000000 4.216716 1.390695 1.452256 0.000000 2.411169 3.780393 1.431293 2.491362 0.000000 4.927310 2.866200 1.434101 2.468276 2.517135 0.000000 3.693091 2.422337 2.489454 1.432962 2.858413 3.780066 0.000000 1.408742 4.198308 2.422659 2.808293 1.388894 3.758720 2.423713 0.000000 2.420518 3.706211 2.856423 2.458377 2.477341 4.289163 1.395670 1.423333 0.000000 6.141922 2.454193 2.442283 2.789809 3.772577 1.396022 4.222761 4.863166 5.082391 0.000000 6.379446 1.347218 2.795707 2.341240 4.225086 2.439674 3.643610 4.992532 4.798920 1.433310 0.000000 2.643439 4.690555 2.206437 3.493639 1.094890 2.789617 3.952953 2.160771 3.462582 4.173892 4.915682 0.000000 5.090061 3.962221 2.194006 3.468524 2.765505 1.096022 4.675771 4.141235 4.953643 2.174434 3.445496 2.588247 0.000000 4.593939 2.610345 3.467828 2.169485 3.951673 4.635939 1.093590 3.431913 2.177782 4.826586 3.952218 5.046360 5.608756 0.000000 2.625831 4.602880 3.949487 3.463454 3.448402 5.382731 2.183007 2.179299 1.093940 6.155102 5.781518 4.336495 6.026215 2.549178 0.000000 7.089063 3.421657 3.447872 3.882773 4.685041 2.175996 5.315484 5.864124 6.162899 1.094400 2.190611 4.916004 2.530100 5.889897 7.240735 0.000000 7.448205 2.078179 3.892321 3.321843 5.321223 3.433289 4.499236 6.051950 5.748980 2.197306 1.096694 6.002174 4.356222 4.603530 6.676602 2.520909 0.000000 2.8055780 0.7952922 0.6196431 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= 120 120 120 120 120 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= 2942 LenP2D= 10875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.32D-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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -500.405182628376 -500.444468293110 -0.039285664733 -500.505012495646 -0.060544202536 -500.514052791194 -0.009040295549 -500.519688335889 -0.005635544695 -500.520183133008 -0.000494797119 -500.520190734541 -0.000007601533 -500.520199282708 -0.000008548167 -500.520254257347 -0.000054974638 -500.520254316976 -0.000000059629 -500.520254336213 -0.000000019237 -500.520254363598 -0.000000027385 -500.520254368956 -0.000000005358 -500.520254369113 -0.000000000157 -500.520254369132 -0.000000000019 -500.520254369133 0.000000000000 -500.520254369 16 4.985499045800e+02 -2.257518933871e+03 7.141996246787e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29194372. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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. 3.79553691e-01 -6.39651832e-01 -7.24959519e-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 -0.055580220 -0.018755731 0.000002589 -0.009304071 0.013369092 -0.000003966 -0.003050554 -0.010270854 -0.000001118 0.005779915 0.016327215 0.000008023 0.014698039 -0.004578817 -0.000005974 -0.016044367 -0.007442211 -0.000003810 0.020754403 0.005722084 -0.000001244 0.031096470 0.021588717 0.000005817 -0.013061460 -0.006061064 -0.000006134 0.017246606 0.008635233 0.000004185 0.010340421 -0.008455420 -0.000000681 -0.003824404 -0.003096667 0.000000251 -0.000076512 -0.004054368 0.000001754 0.001299447 -0.000181037 0.000000401 -0.003136823 -0.000233705 0.000001903 0.003617392 -0.002811222 -0.000000922 -0.000754281 0.000298755 -0.000001072 0.055580220 0.012044905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -500.526408685430 -500.526432553825 -0.000023868395 -500.526431716681 0.000000837144 -500.526443334940 -0.000011618259 -500.526444981499 -0.000001646559 -500.526445005139 -0.000000023640 -500.526445012881 -0.000000007742 -500.526445013213 -0.000000000332 -500.526445013241 -0.000000000028 -500.526445013242 0.000000000000 -500.526445013 10 4.980981475342e+02 -2.245371163196e+03 7.084175439051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29193680. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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. (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 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 -24.281726 -14.009143 -10.002811 -9.955543 -9.947592 -9.943506 -9.935966 -9.931678 -9.929813 -9.928671 -9.926490 -1.110241 -0.876437 -0.794153 -0.748576 -0.697666 -0.691889 -0.601763 -0.584014 -0.563476 -0.496079 -0.488098 -0.478502 -0.435409 -0.418908 -0.409551 -0.402402 -0.395376 -0.374725 -0.372701 -0.353436 -0.342055 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2017-10-30T21:48:56.000+01:00 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 -0.168152 -0.008969 0.453461 -0.076032 -0.562714 -0.303654 -0.254110 0.335940 -0.376087 -0.181532 -0.376143 0.263348 0.248436 0.267451 0.261913 0.235042 0.241801 0.00000 -9.94351 -9.93597 -9.93168 -9.92981 -9.92867 -9.92649 -1.11024 -0.87644 -0.79415 -0.74858 -0.69767 -0.69189 -0.60176 -0.58401 -0.56348 -0.49608 -0.48810 -0.47850 -0.43541 -0.41891 -0.40955 -0.40240 -0.39538 -0.37473 -0.37270 -0.35344 -0.34205 -0.31531 -0.30719 -0.28969 -0.24103 -0.22256 -0.21364 -0.09777 -0.06128 -0.03580 0.02797 0.04151 0.09302 0.11013 0.11217 0.12052 0.12995 0.13342 0.14954 0.16728 0.18396 0.20151 0.21076 0.22611 0.24622 0.25409 0.27147 0.27887 0.29015 0.30079 0.31288 0.32754 0.33773 0.34235 0.34607 0.34659 0.35699 0.36941 0.38512 0.38879 0.38908 0.39956 0.40107 0.43067 0.43683 0.44315 0.46267 0.50366 0.50564 0.53874 0.54574 0.59152 0.60833 0.62185 0.65051 0.66002 0.67169 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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 1.02598 0.91721 1.12965 1.39234 1.39396 0.36052 0.48243 0.50812 1.15980 0.83025 0.89163 0.76093 0.92594 1.16347 0.81995 -0.09594 0.27925 0.28313 1.17435 0.81392 0.75765 0.41114 0.92024 0.91534 0.77252 -0.14543 -0.28374 0.21435 1.17437 0.81388 0.76266 0.41430 0.88403 0.91046 0.78652 0.02265 0.07974 0.21984 1.17430 0.81408 0.74666 0.56810 0.90637 0.94282 0.79489 0.13255 0.19714 0.25518 1.17441 0.81406 0.75869 0.52932 0.92237 0.94406 0.73803 0.01277 0.17608 0.23420 1.17441 0.81403 0.75852 0.53602 0.91139 0.95242 0.74016 -0.00629 0.15918 0.22345 1.17454 0.81396 0.78166 0.33335 0.71208 0.93863 0.83132 0.00760 -0.11503 0.19569 1.17436 0.81414 0.75205 0.55711 0.95013 0.90255 0.77406 0.11880 0.06775 0.24981 1.17440 0.81416 0.75668 0.51433 0.93944 0.91846 0.75326 0.06110 -0.00037 0.24519 1.17444 0.81417 0.77084 0.50197 0.92885 0.90468 0.74440 0.14469 0.15729 0.22195 0.50838 0.22995 0.51437 0.23807 0.51044 0.22213 0.50884 0.23001 0.51327 0.25417 0.51594 0.24083 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 -0.202532 -0.018420 0.449673 -0.068457 -0.532086 -0.303989 -0.263291 0.326199 -0.360742 -0.176647 -0.363292 0.261671 0.247553 0.267425 0.261153 0.232553 0.243228 0.00000 5.48263293e-01 -6.15915516e-01 1.64846789e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3935 -1.5655 0.0000 2.0959 -61.8791 -57.3006 -65.9919 -8.4117 -0.0003 0.0001 -0.1553 4.4233 -4.2680 -8.4117 -0.0003 0.0001 45.7714 -12.8065 0.0009 -12.7761 4.5840 0.0018 -5.8211 0.3725 0.0003 -0.0003 -1493.9221 -496.7167 -69.9606 -49.2956 -0.0174 -20.8993 -0.0047 -0.0147 -0.0072 -331.2367 -282.3470 -113.3909 -0.0032 -0.0054 10.1252 0 -500.526445 8.126E-9 1.752E-4 -0.1154422,3.2886208,-3.1731786,-6.2538807,-0.0002169,0.0000729 C01 [X(C9H6F1N1)] 0.5482633 -0.6159155 0.0000165 @ 0.000001390 -0.000070463 -0.000000115 -0.000057129 -0.000246222 -0.000000409 0.000307301 0.000041451 -0.000001389 0.000171025 -0.000179844 0.000001502 -0.000650994 -0.000163271 0.000000087 0.000262110 0.000248248 0.000000645 -0.000093843 0.000047126 -0.000000673 0.000607335 -0.000062930 0.000001189 -0.000251451 0.000184075 0.000000097 -0.000317085 -0.000218302 0.000000093 -0.000102642 0.000266169 -0.000000091 0.000045320 0.000100050 -0.000000046 0.000004208 0.000005912 -0.000000587 0.000038074 0.000025335 -0.000000186 0.000147493 0.000010790 -0.000000369 -0.000046583 -0.000045147 -0.000000106 -0.000064528 0.000057023 0.000000357 141.1014032 AuxInfo=1/0/N:10,6,9,7,11,5,3,8,4,1,2/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;s3;s4;s1s5;s7s8;s6;s2s10;s5;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000196975 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:10,6,9,7,11,5,3,8,4,1,2/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;s3;s4;s1s5;s7s8;s6;s2s10;s5;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16364.inp" -scrdir="/scratch/" chk=000196975-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 000196975 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| 0.000652 0.000175 0.002482 0.000859 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.509992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 538.3290182174 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:10,6,9,7,11,5,3,8,4,1,2/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;s3;s4;s1s5;s7s8;s6;s2s10;s5;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.606258 0.000000 3.713001 2.493627 0.000000 4.216716 1.390695 1.452256 0.000000 2.411169 3.780393 1.431293 2.491362 0.000000 4.927310 2.866200 1.434101 2.468276 2.517135 0.000000 3.693091 2.422337 2.489454 1.432963 2.858413 3.780066 0.000000 1.408742 4.198309 2.422659 2.808294 1.388895 3.758721 2.423714 0.000000 2.420518 3.706211 2.856423 2.458377 2.477341 4.289164 1.395670 1.423333 0.000000 6.141922 2.454193 2.442283 2.789809 3.772577 1.396022 4.222761 4.863166 5.082391 0.000000 6.379446 1.347218 2.795707 2.341239 4.225086 2.439674 3.643609 4.992532 4.798919 1.433309 0.000000 2.643439 4.690555 2.206437 3.493639 1.094889 2.789617 3.952952 2.160771 3.462582 4.173892 4.915681 0.000000 5.090061 3.962221 2.194006 3.468524 2.765505 1.096022 4.675771 4.141235 4.953643 2.174434 3.445496 2.588247 0.000000 4.593939 2.610345 3.467829 2.169486 3.951673 4.635940 1.093590 3.431913 2.177782 4.826586 3.952218 5.046359 5.608756 0.000000 2.625831 4.602880 3.949487 3.463454 3.448402 5.382731 2.183007 2.179298 1.093940 6.155103 5.781518 4.336495 6.026216 2.549178 0.000000 7.089062 3.421657 3.447872 3.882772 4.685041 2.175995 5.315484 5.864124 6.162899 1.094400 2.190611 4.916003 2.530100 5.889897 7.240735 0.000000 7.448204 2.078179 3.892321 3.321843 5.321222 3.433289 4.499235 6.051951 5.748979 2.197306 1.096694 6.002174 4.356222 4.603530 6.676602 2.520909 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:10,6,9,7,11,5,3,8,4,1,2/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;s3;s4;s1s5;s7s8;s6;s2s10;s5;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 2.8055775 0.7952922 0.6196430 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= 2942 LenP2D= 10875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.32D-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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -500.420469523382 -500.455332755616 -0.034863232234 -500.511943396259 -0.056610640643 -500.520373652458 -0.008430256199 -500.525844065465 -0.005470413008 -500.526395262019 -0.000551196554 -500.526397224611 -0.000001962592 -500.526401587436 -0.000004362825 -500.526445246166 -0.000043658730 -500.526445202046 0.000000044120 -500.526445322525 -0.000000120479 -500.526445352318 -0.000000029793 -500.526445361797 -0.000000009479 -500.526445361991 -0.000000000194 -500.526445362033 -0.000000000041 -500.526445362023 0.000000000010 -500.526445362 16 4.980981417119e+02 -2.245371133409e+03 7.084175281173e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29193880. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29186587. 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= 4.63D+02 1.54D+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= 7.67D+01 1.63D+00. 51 vectors produced by pass 2 Test12= 5.91D-15 1.85D-09 XBig12= 9.43D-01 1.06D-01. 51 vectors produced by pass 3 Test12= 5.91D-15 1.85D-09 XBig12= 4.24D-04 2.65D-03. 44 vectors produced by pass 4 Test12= 5.91D-15 1.85D-09 XBig12= 1.30D-07 4.25D-05. 8 vectors produced by pass 5 Test12= 5.91D-15 1.85D-09 XBig12= 1.66D-11 5.29D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.85D-09 XBig12= 2.04D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 258 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.950 -7.277 105.364 0.002 0.002 39.951 348.621 -11.697 238.702 0.005 0.005 58.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT462.600S 2017-10-30T21:51:00.000+01:00 -24.28173 -14.00914 -10.00281 -9.95554 -9.94759 -9.94351 -9.93597 -9.93168 -9.92981 -9.92867 -9.92649 -1.11024 -0.87644 -0.79415 -0.74858 -0.69767 -0.69189 -0.60176 -0.58401 -0.56348 -0.49608 -0.48810 -0.47850 -0.43541 -0.41891 -0.40955 -0.40240 -0.39538 -0.37473 -0.37270 -0.35344 -0.34205 -0.31531 -0.30719 -0.28969 -0.24103 -0.22256 -0.21364 -0.09777 -0.06128 -0.03581 0.02797 0.04151 0.09302 0.11013 0.11217 0.12052 0.12995 0.13342 0.14954 0.16728 0.18396 0.20151 0.21076 0.22611 0.24622 0.25409 0.27147 0.27886 0.29015 0.30079 0.31288 0.32754 0.33773 0.34235 0.34606 0.34659 0.35699 0.36940 0.38512 0.38879 0.38908 0.39956 0.40107 0.43066 0.43683 0.44315 0.46267 0.50366 0.50564 0.53874 0.54574 0.59152 0.60833 0.62185 0.65051 0.66002 0.67169 0.69554 0.73057 0.75901 0.85121 0.87449 0.88514 0.90142 0.92558 0.94446 0.95049 0.96363 0.98394 1.03397 1.09456 1.11464 1.12059 1.17294 1.21815 1.28189 1.37025 1.40996 1.45941 1.92840 22.23939 22.42703 22.49904 22.54023 22.56864 22.63625 22.66938 22.70675 22.75020 31.53354 52.98347 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 -0.202532 -0.018418 0.449672 -0.068457 -0.532086 -0.303990 -0.263290 0.326199 -0.360743 -0.176646 -0.363293 0.261672 0.247553 0.267425 0.261154 0.232552 0.243228 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 -0.202532 -0.018418 0.449672 -0.068457 -0.270414 -0.056437 0.004135 0.326199 -0.099589 0.055906 -0.120065 0.00000 5.47107483e-01 -6.16940229e-01 1.62087109e-05 1.56950182e+02 -7.27668748e+00 1.05364490e+02 1.99709688e-03 1.71296510e-03 3.99510179e+01 -13.5814 -10.4625 -0.0007 0.0005 0.0008 8.7727 122.7931 172.6207 281.6434 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 122.7929 172.6204 281.6431 298.4672 404.9837 407.9241 444.4053 476.2692 526.6087 532.5485 607.4398 641.6460 699.7742 748.1109 777.4226 799.6418 839.1815 877.4342 890.2011 940.0334 943.8989 969.2736 988.5637 1028.3472 1103.8226 1131.5874 1142.8082 1221.3891 1242.0228 1248.7027 1349.2163 1351.8563 1397.1086 1424.7378 1457.0302 1498.1783 1556.2398 1594.3216 1629.5308 3124.9344 3135.0226 3157.0025 3162.9346 3167.9714 3183.4483 6.7279 4.1272 7.6409 5.2333 3.5768 7.2975 6.1534 2.8098 6.6200 4.0309 7.6124 2.8634 7.1391 5.2061 1.8848 1.3720 1.9796 1.6220 5.9267 1.4353 3.8834 1.3347 1.3769 2.5494 1.7061 1.4545 1.3778 1.8329 1.8510 2.4220 4.0956 1.8925 3.2396 2.7435 3.3080 4.1012 7.2373 6.3625 7.2210 1.0890 1.0909 1.0930 1.0883 1.0992 1.0984 0.0598 0.0725 0.3571 0.2747 0.3456 0.7155 0.7160 0.3755 1.0816 0.6735 1.6549 0.6946 2.0597 1.7167 0.6712 0.5169 0.8214 0.7358 2.7672 0.7473 2.0385 0.7388 0.7928 1.5884 1.2248 1.0973 1.0602 1.6110 1.6824 2.2250 4.3927 2.0377 3.7257 3.2811 4.1376 5.4236 10.3271 9.5286 11.2972 6.2654 6.3172 6.4182 6.4147 6.4994 6.5586 0.3380 5.4403 2.1105 2.4058 1.6641 2.2476 7.0015 13.5603 0.9894 1.1953 5.3341 0.3715 13.3752 0.8969 1.5626 21.0977 50.7073 65.9674 18.0912 0.5266 15.4134 0.5949 2.2989 1.2084 15.2628 14.3831 22.9664 0.5669 37.7917 17.8591 14.9901 4.3239 3.7384 0.6196 23.0142 71.7004 18.9448 9.8911 29.9474 14.2505 11.7377 4.3063 0.4004 25.1362 4.0495 9 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.34 0.00 0.00 0.14 0.00 0.00 -0.23 0.00 0.00 -0.14 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.20 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 0.10 0.00 0.00 0.30 0.00 0.00 -0.14 0.00 0.00 -0.32 0.00 0.00 -0.21 0.00 0.00 -0.08 0.00 0.00 0.19 0.00 0.00 0.59 0.00 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.14 0.00 0.00 0.13 0.00 0.00 0.22 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.24 0.00 0.00 -0.25 0.00 0.00 0.03 0.00 0.00 0.33 0.00 0.00 -0.23 0.00 0.00 -0.21 0.00 0.00 -0.48 0.00 0.00 -0.53 0.00 0.00 0.08 -0.17 0.39 0.00 -0.13 0.00 0.00 0.02 -0.21 0.00 -0.03 -0.19 0.00 -0.05 -0.19 0.00 0.20 -0.02 0.00 0.03 -0.16 0.00 0.00 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