Gaussian 09 GINC-KIMIK2075 CBGUSER 000140817 EM64L-G09RevD.01 15-Jul-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 238.0894191999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,15,16,3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.2,16.2/rA:16FFFFFFN2N2C3C3C3C3C3C3C3C3/rB:;;;;;;;s7;s8s9;s1s9;s2s10;s3s11;s4s12s13;s5s7;s6s8s15;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10778.inp" -scrdir="/scratch/" chk=000140817.chk nprocshared=4 mem=3GB #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 000140817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 19 19 19 19 14 14 12 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 13 15 11 12 13 14 15 16 9 15 10 16 10 11 12 13 14 14 16 1.3416 1.3414 1.339 1.3391 1.3398 1.3399 1.3446 1.3452 1.3445 1.3452 1.4069 1.3929 1.393 1.3938 1.3938 1.3869 1.3695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 10 8 8 9 1 1 9 2 2 10 3 3 11 4 4 12 5 5 7 6 6 8 7 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 15 16 10 11 11 9 12 12 9 13 13 10 14 14 11 14 14 12 13 13 7 16 16 8 15 15 117.7607 117.7585 120.6579 120.2391 119.103 120.6682 120.2298 119.1021 119.7695 118.8852 121.3453 119.7682 118.8936 121.3381 120.1814 120.267 119.5516 120.1798 120.2603 119.5598 118.5319 119.8907 121.5774 118.5245 119.8982 121.5774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 16 16 10 10 7 7 11 11 7 7 10 10 8 8 9 9 1 1 9 9 2 2 10 10 3 3 11 11 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 9 9 15 15 10 10 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 10 11 5 16 9 12 6 15 8 12 8 12 1 13 1 13 2 14 2 14 3 14 3 14 4 13 4 13 4 12 4 12 6 8 6 8 -0.0095 -179.9995 179.9999 0.0047 -0.0144 179.9859 179.9998 0.0096 0.0149 -179.9854 -179.995 0.0047 -0.0148 179.9949 179.9951 0.0048 -0.0051 179.9901 179.9951 -0.0096 0.0343 -179.9999 -179.9754 -0.0096 -0.0146 -179.9998 179.9901 0.0049 -0.0147 179.9704 -179.9805 0.0047 0.01 -180.0 -179.9949 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 25536 LenC2= 4116 LenP2D= 14613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.14D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02139 0.02175 0.02176 0.02177 0.02181 0.02188 0.02209 0.02210 0.02230 0.02421 0.02457 0.02461 0.02474 0.20337 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25005 0.25032 0.25291 0.35667 0.41028 0.43015 0.45554 0.46739 0.47329 0.48264 0.50772 0.52060 0.56129 0.56220 0.56866 0.56935 0.57173 0.57233 0.57421 0.58558 RFO step: Lambda=-9.70473831D-06. 1 2 0.00095997 0.00000080 0.00000077 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.61382 2.61381 2.61571 2.61572 2.61919 2.61919 2.61397 2.48492 2.61397 2.48492 2.75691 2.69561 2.69561 2.63824 2.63824 2.69159 2.72554 2.05163 2.05163 2.09684 2.10580 2.08054 2.09683 2.10580 2.08055 2.10032 2.08730 2.09556 2.10032 2.08731 2.09555 2.10427 2.07184 2.10708 2.10426 2.07183 2.10709 2.06798 2.08050 2.13471 2.06798 2.08049 2.13472 0.00000 -3.14159 3.14159 0.00000 0.00001 3.14159 3.14155 -0.00002 0.00000 -3.14158 3.14159 0.00001 -0.00001 -3.14158 3.14159 0.00001 0.00001 3.14159 3.14159 -0.00002 0.00002 3.14158 3.14159 -0.00003 -0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14157 0.00002 0.00004 -3.14157 -3.14156 0.00001 -0.00053 -0.00052 -0.00051 -0.00052 -0.00005 -0.00005 0.00042 -0.00057 0.00042 -0.00057 -0.00128 -0.00066 -0.00066 0.00017 0.00017 -0.00069 0.00036 0.00000 0.00000 0.00007 -0.00020 0.00013 0.00007 -0.00020 0.00013 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00006 0.00001 0.00017 -0.00018 0.00001 0.00017 -0.00018 0.00038 -0.00031 -0.00007 0.00038 -0.00031 -0.00007 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 0.00046 0.00047 0.00070 0.00069 0.00118 0.00118 0.00083 -0.00158 0.00083 -0.00158 -0.00109 -0.00077 -0.00077 -0.00045 -0.00045 -0.00065 0.00116 0.00008 0.00008 -0.00007 -0.00002 0.00009 -0.00007 -0.00002 0.00009 -0.00040 0.00042 -0.00002 -0.00040 0.00041 -0.00001 0.00054 -0.00048 -0.00007 0.00055 -0.00047 -0.00007 0.00138 -0.00137 -0.00001 0.00138 -0.00137 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00118 -0.00118 -0.00129 -0.00130 -0.00071 -0.00071 0.00046 -0.00017 0.00046 -0.00017 -0.00241 -0.00091 -0.00091 0.00082 0.00082 -0.00087 0.00042 -0.00016 -0.00016 0.00033 -0.00061 0.00028 0.00033 -0.00061 0.00028 0.00016 -0.00031 0.00015 0.00016 -0.00031 0.00015 -0.00048 0.00091 -0.00043 -0.00048 0.00091 -0.00043 0.00069 -0.00052 -0.00017 0.00069 -0.00052 -0.00017 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00007 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00004 -0.00007 0.00001 -0.00002 0.00006 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00005 -0.00006 -0.00004 -0.00005 0.00002 -0.00004 0.00002 -0.00072 -0.00070 -0.00060 -0.00061 0.00047 0.00047 0.00129 -0.00175 0.00129 -0.00175 -0.00350 -0.00168 -0.00169 0.00037 0.00037 -0.00152 0.00158 -0.00008 -0.00008 0.00026 -0.00063 0.00037 0.00026 -0.00063 0.00037 -0.00024 0.00011 0.00013 -0.00024 0.00010 0.00014 0.00006 0.00044 -0.00050 0.00007 0.00044 -0.00051 0.00207 -0.00190 -0.00018 0.00207 -0.00189 -0.00018 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00006 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00005 0.00001 -0.00005 0.00001 2.61311 2.61311 2.61511 2.61511 2.61966 2.61966 2.61526 2.48318 2.61527 2.48317 2.75341 2.69392 2.69392 2.63861 2.63861 2.69007 2.72712 2.05155 2.05155 2.09710 2.10517 2.08091 2.09710 2.10518 2.08091 2.10008 2.08742 2.09569 2.10008 2.08742 2.09569 2.10433 2.07227 2.10658 2.10433 2.07227 2.10659 2.07005 2.07860 2.13454 2.07005 2.07860 2.13454 0.00000 3.14159 3.14157 -0.00001 0.00000 -3.14159 -3.14157 -0.00001 0.00001 3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14159 -0.00001 -0.00001 3.14159 3.14159 0.00001 -0.00002 3.14159 3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14158 3.14159 0.00000 0.00000 -3.14157 3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001285 0.000276 0.003313 0.000960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.174547e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 13 15 11 12 13 14 15 16 9 15 10 16 10 11 12 13 14 14 16 1.3832 1.3832 1.3842 1.3842 1.386 1.386 1.3833 1.315 1.3833 1.315 1.4589 1.4265 1.4265 1.3961 1.3961 1.4243 1.4423 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0013|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0004 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 9 10 7 7 10 8 8 9 1 1 9 2 2 10 3 3 11 4 4 12 5 5 7 6 6 8 7 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 15 16 10 11 11 9 12 12 9 13 13 10 14 14 11 14 14 12 13 13 7 16 16 8 15 15 117.5499 117.55 120.14 120.6537 119.2063 120.1398 120.6537 119.2066 120.3395 119.5938 120.0668 120.3395 119.5943 120.0662 120.5659 118.7075 120.7266 120.5653 118.7072 120.7275 118.4862 119.2036 122.3101 118.4864 119.2033 122.3103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 15 15 9 9 16 16 10 10 7 7 11 11 7 7 10 10 8 8 9 9 1 1 9 9 2 2 10 10 3 3 11 11 5 5 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 9 9 15 15 10 10 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 10 11 5 16 9 12 6 15 8 12 8 12 1 13 1 13 2 14 2 14 3 14 3 14 4 13 4 13 4 12 4 12 6 8 6 -0.0002 180.0001 179.9996 0.0 0.0007 -180.0003 -180.0024 -0.001 -0.0001 180.0009 -180.0004 0.0006 -0.0007 180.0005 -180.0004 0.0008 0.0006 179.9999 179.9996 -0.0011 0.0009 179.9995 179.9998 -0.0016 -0.0006 -180.0004 180.0001 0.0003 -0.0001 -180.0003 180.0013 0.0011 0.0025 -179.999 180.0021 -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 0 238.0894191999999 AuxInfo=1/0/N:13,14,11,12,9,10,15,16,3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.2,16.2/rA:16FFFFFFN2N2C3C3C3C3C3C3C3C3/rB:;;;;;;;s7;s8s9;s1s9;s2s10;s3s11;s4s12s13;s5s7;s6s8s15;/rC:;;;;;;;;;;;;;;;; 0.000000 5.444700 0.000000 2.715034 4.719232 0.000000 4.719343 2.715144 2.736600 0.000000 4.892692 6.217957 7.050217 7.557024 0.000000 6.218314 4.892348 7.556988 7.050218 2.705100 0.000000 2.736175 4.755232 4.742646 5.486038 2.307892 3.583641 0.000000 4.755383 2.735913 5.485887 4.742645 3.583488 2.307889 2.778300 0.000000 2.365534 3.640764 3.647084 4.141517 3.524469 4.028428 1.344585 2.390962 0.000000 3.640899 2.365430 4.141454 3.647237 4.028240 3.524408 2.390913 1.344499 1.406900 0.000000 1.341592 4.103229 2.368934 3.629096 4.681386 5.420940 2.373715 3.647924 1.392912 2.413686 0.000000 4.103430 1.341390 3.629086 2.369034 5.420854 4.681286 3.648011 2.373614 2.413758 1.393009 2.761900 0.000000 2.355617 3.619367 1.338973 2.364003 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4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 1.13096 0.86129 1.03004 0.90972 1.44045 1.09682 1.39389 0.47367 0.29862 0.48195 1.13096 0.86129 1.03003 0.90969 1.44046 1.09691 1.39387 0.47363 0.29853 0.48190 1.13096 0.86129 1.03024 0.91039 1.18317 1.35108 1.39676 0.34251 0.42841 0.48327 1.13096 0.86129 1.03024 0.91042 1.18313 1.35105 1.39677 0.34257 0.42845 0.48330 1.13098 0.86127 1.03272 0.89969 1.19105 1.35491 1.38269 0.33468 0.43419 0.48172 1.13098 0.86127 1.03273 0.89971 1.19108 1.35484 1.38270 0.33474 0.43419 0.48173 1.15968 0.83033 0.88616 0.74357 0.92222 1.18055 0.84333 -0.15014 0.25721 0.26646 1.15968 0.83033 0.88617 0.74354 0.92226 1.18055 0.84332 -0.15016 0.25714 0.26644 1.17417 0.81392 0.76627 0.30108 0.90042 0.92573 0.84630 -0.07949 0.11905 0.22292 1.17417 0.81392 0.76626 0.30116 0.90041 0.92574 0.84629 -0.07943 0.11930 0.22294 1.17427 0.81393 0.77329 0.26336 0.96673 0.71659 0.88825 0.03747 0.02870 0.17918 1.17427 0.81393 0.77330 0.26318 0.96674 0.71666 0.88822 0.03760 0.02872 0.17915 1.17426 0.81405 0.77329 0.26139 0.78620 0.90191 0.89298 0.04307 0.07540 0.20325 1.17426 0.81405 0.77329 0.26155 0.78616 0.90187 0.89301 0.04308 0.07534 0.20329 1.17427 0.81422 0.78301 0.24145 0.80612 0.89172 0.86126 0.02139 0.19382 0.17580 1.17427 0.81422 0.78301 0.24152 0.80610 0.89171 0.86125 0.02141 0.19382 0.17581 -0.6169 -0.0006 0.0003 0.6169 -95.4099 -100.9804 -80.9550 0.0010 -0.0011 0.0009 -2.9615 -8.5319 11.4934 0.0010 -0.0011 0.0009 -5.4437 -0.0092 -0.0018 -6.8741 0.0091 0.0052 0.0366 0.0000 -0.0001 0.0029 -2770.2852 -1181.8743 -70.0111 -0.0020 -0.0062 0.0107 0.0038 0.0024 0.0029 -667.8199 -415.8363 -187.1066 0.0078 -0.0015 0.0009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.0894191999999 AuxInfo=1/0/N:13,14,11,12,9,10,15,16,3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.2,16.2/rA:16FFFFFFN2N2C3C3C3C3C3C3C3C3/rB:;;;;;;;s7;s8s9;s1s9;s2s10;s3s11;s4s12s13;s5s7;s6s8s15;/rC:;;;;;;;;;;;;;;;; 0.000000 5.616797 0.000000 2.783086 4.818151 0.000000 4.818154 2.783086 2.754066 0.000000 4.993404 6.374315 7.176718 7.694307 0.000000 6.374317 4.993404 7.694307 7.176721 2.794799 0.000000 2.830378 4.899759 4.855712 5.605490 2.321357 3.653530 0.000000 4.899760 2.830376 5.605488 4.855713 3.653529 2.321359 2.847995 0.000000 2.437456 3.759719 3.716104 4.222243 3.580305 4.110463 1.383255 2.463395 0.000000 3.759722 2.437451 4.222240 3.716104 4.110464 3.580308 2.463398 1.383255 1.458896 0.000000 1.383176 4.233981 2.414625 3.698951 4.762633 5.536301 2.441346 3.752302 1.426453 2.488787 0.000000 4.233987 1.383169 3.698952 2.414626 5.536303 4.762635 3.752307 2.441346 2.488791 1.426454 2.850994 0.000000 2.401987 3.710756 1.384172 2.416328 6.001897 6.324832 3.710370 4.221769 2.445268 2.838535 1.396096 2.451500 0.000000 3.710752 2.401987 2.416325 1.384181 6.324824 6.001894 4.221763 3.710365 2.838529 2.445261 2.451490 1.396095 1.424326 0.000000 4.144090 5.027376 6.002789 6.325003 1.386013 2.439661 1.314965 2.415941 2.307620 2.725669 3.621858 4.150884 4.752821 4.964226 0.000000 5.027378 4.144086 6.324999 6.002789 2.439663 1.386016 2.415941 1.314963 2.725666 2.307620 4.150880 3.621858 4.964231 4.752814 1.442291 0.000000 0.8581526 0.3670131 0.2570699 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= 155 155 155 155 155 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 4656 NPrTT= 25536 LenC2= 4098 LenP2D= 14456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.32D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1012.18467464817 -1012.21498590429 -0.030311256111 -1012.27299284486 -0.058006940575 -1012.27049946930 0.002493375557 -1012.28287912991 -0.012379660609 -1012.28388268180 -0.001003551883 -1012.28391621214 -0.000033530342 -1012.28391800853 -0.000001796390 -1012.28391914938 -0.000001140848 -1012.28381383955 0.000105309827 -1012.28381400239 -0.000000162840 -1012.28381394815 0.000000054236 -1012.28381406051 -0.000000112356 -1012.28381406997 -0.000000009466 -1012.28381407013 -0.000000000159 -1012.28381407020 -0.000000000070 -1012.28381407022 -0.000000000012 -1012.28381407 17 1.009322604052e+03 -4.606060041459e+03 1.475616775367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137502. IVT= 97302 IEndB= 97302 NGot= 402653184 MDV= 319602243 LenX= 319602243 LenY= 319576202 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.42695253e-01 -2.20213754e-04 1.02203066e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 9 9 9 9 9 7 7 6 6 6 6 6 6 6 6 -0.001386334 0.035594964 -0.000008331 -0.001392529 -0.035754589 -0.000005030 -0.032406480 0.017733907 0.000009384 -0.032313546 -0.017689717 -0.000000632 0.029147979 0.020195314 -0.000005182 0.029083542 -0.020135096 0.000000078 0.043272431 0.010457793 0.000009892 0.043336242 -0.010462300 -0.000018723 -0.000900278 0.011841937 -0.000011537 -0.001050223 -0.011861369 0.000004582 -0.021079070 -0.008854683 0.000029314 -0.021026698 0.009062433 0.000021182 0.028268850 0.011249032 -0.000031899 0.028155872 -0.011309350 -0.000007650 -0.044881262 0.045262361 -0.000012394 -0.044828495 -0.045330638 0.000026947 0.045330638 0.021914949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1012.30509673372 -1012.30517032058 -0.000073586863 -1012.30514030734 0.000030013239 -1012.30518812936 -0.000047822019 -1012.30518904280 -0.000000913441 -1012.30518909469 -0.000000051888 -1012.30518909745 -0.000000002756 -1012.30518909759 -0.000000000145 -1012.30518909764 -0.000000000053 -1012.30518910 9 1.008122251333e+03 -4.558501700746e+03 1.452611957117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137502. IVT= 97302 IEndB= 97302 NGot= 402653184 MDV= 319602243 LenX= 319602243 LenY= 319576202 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= 12880 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 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 -24.342116 -24.342114 -24.334683 -24.334681 -24.333663 -24.333661 -14.088708 -14.088698 -10.091507 -10.091289 -10.069361 -10.069091 -10.062933 -10.062906 -10.034150 -10.033962 -1.184923 -1.176405 -1.175582 -1.166918 -1.164183 -1.163558 -0.988342 -0.921784 -0.866249 -0.772588 -0.762734 -0.689667 -0.676747 -0.637327 -0.585867 -0.581276 -0.571012 -0.537940 -0.531167 -0.525004 -0.518524 -0.502531 -0.491476 -0.487973 -0.483490 -0.455224 -0.437101 -0.435814 -0.421527 -0.401319 -0.397617 -0.395508 -0.392035 -0.387904 -0.379844 -0.370232 -0.358096 -0.334348 -0.315106 -0.287117 -0.285373 -0.269313 -0.160688 -0.121826 -0.086850 -0.081579 -0.025677 -0.012605 -0.012015 0.040090 0.046831 0.060036 0.065409 0.127964 0.147653 0.183189 0.187490 0.189353 0.199734 0.217443 0.221611 0.231704 0.247641 0.256199 0.271128 0.273042 0.282982 0.302396 0.305724 0.306799 0.317935 0.334390 0.336588 0.344603 0.359546 0.367394 0.371436 0.373725 0.373793 0.396818 0.429021 0.452985 0.461839 0.491044 0.501932 0.513582 0.518669 0.525543 0.568204 0.597271 0.621565 0.654069 0.693640 0.712203 0.770755 0.776017 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-3.4712515,-5.6448854,9.1161369,0.0000179,-0.0000566,0.0001013 C01 [X(C8F6N2)] -0.2338596 -0.0000081 -0.0000049 @ 0.000021782 -0.000525612 -0.000000353 0.000021223 0.000521978 -0.000000354 0.000480821 -0.000191127 0.000000406 0.000484823 0.000193570 0.000000260 0.000085044 -0.000255201 0.000000232 0.000083975 0.000255278 -0.000001396 0.000694280 -0.000153467 -0.000000182 0.000693376 0.000152474 0.000001449 -0.000924647 -0.001340161 -0.000000480 -0.000923552 0.001339698 -0.000002633 0.000787988 0.000284756 0.000002520 0.000789717 -0.000278666 0.000001321 -0.000675812 -0.000501309 -0.000002417 -0.000683268 0.000497156 0.000000164 -0.000469147 0.001064814 -0.000000370 -0.000466603 -0.001064179 0.000001833 238.0894191999999 AuxInfo=1/0/N:13,14,11,12,9,10,15,16,3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.2,16.2/rA:16FFFFFFN2N2C3C3C3C3C3C3C3C3/rB:;;;;;;;s7;s8s9;s1s9;s2s10;s3s11;s4s12s13;s5s7;s6s8s15;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000140817 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8F6N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.0894191999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,15,16,3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.2,16.2/rA:16FFFFFFN2N2C3C3C3C3C3C3C3C3/rB:;;;;;;;s7;s8s9;s1s9;s2s10;s3s11;s4s12s13;s5s7;s6s8s15;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18757.inp" -scrdir="/scratch/" chk=000140817-Freq.chk nprocshared=8 mem=21GB #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 000140817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 19 19 19 19 14 14 12 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 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 0.000522 0.004156 0.001577 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.190294e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.4623178491 160 384 160 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.0894191999999 AuxInfo=1/0/N:13,14,11,12,9,10,15,16,3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.2,16.2/rA:16FFFFFFN2N2C3C3C3C3C3C3C3C3/rB:;;;;;;;s7;s8s9;s1s9;s2s10;s3s11;s4s12s13;s5s7;s6s8s15;/rC:;;;;;;;;;;;;;;;; 0.000000 5.616797 0.000000 2.783086 4.818150 0.000000 4.818154 2.783086 2.754065 0.000000 4.993404 6.374315 7.176718 7.694308 0.000000 6.374317 4.993405 7.694307 7.176722 2.794799 0.000000 2.830378 4.899759 4.855712 5.605491 2.321357 3.653530 0.000000 4.899760 2.830376 5.605488 4.855713 3.653529 2.321359 2.847995 0.000000 2.437456 3.759719 3.716104 4.222243 3.580306 4.110463 1.383255 2.463394 0.000000 3.759722 2.437451 4.222240 3.716104 4.110465 3.580308 2.463398 1.383255 1.458895 0.000000 1.383175 4.233981 2.414625 3.698951 4.762633 5.536301 2.441346 3.752302 1.426453 2.488787 0.000000 4.233987 1.383169 3.698951 2.414627 5.536303 4.762635 3.752307 2.441346 2.488790 1.426453 2.850994 0.000000 2.401986 3.710756 1.384172 2.416328 6.001897 6.324832 3.710370 4.221769 2.445267 2.838535 1.396096 2.451500 0.000000 3.710752 2.401986 2.416325 1.384181 6.324825 6.001894 4.221763 3.710365 2.838528 2.445261 2.451491 1.396095 1.424327 0.000000 4.144090 5.027376 6.002789 6.325003 1.386014 2.439661 1.314965 2.415940 2.307621 2.725669 3.621859 4.150883 4.752821 4.964226 0.000000 5.027377 4.144086 6.324999 6.002789 2.439663 1.386016 2.415941 1.314963 2.725666 2.307620 4.150880 3.621858 4.964231 4.752813 1.442291 0.000000 C8F6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.0894191999999 AuxInfo=1/0/N:13,14,11,12,9,10,15,16,3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.2,16.2/rA:16FFFFFFN2N2C3C3C3C3C3C3C3C3/rB:;;;;;;;s7;s8s9;s1s9;s2s10;s3s11;s4s12s13;s5s7;s6s8s15;/rC:;;;;;;;;;;;;;;;; 0.8581527 0.3670131 0.2570699 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= 4656 NPrTT= 25536 LenC2= 4098 LenP2D= 14456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.32D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1012.19620899629 -1012.22845373730 -0.032244741010 -1012.29770382642 -0.069250089114 -1012.29104734922 0.006656477198 -1012.30435663260 -0.013309283384 -1012.30515360943 -0.000796976826 -1012.30517777909 -0.000024169659 -1012.30517988648 -0.000002107392 -1012.30518889088 -0.000009004404 -1012.30518887416 0.000000016722 -1012.30518901965 -0.000000145488 -1012.30518909388 -0.000000074234 -1012.30518909983 -0.000000005944 -1012.30518910008 -0.000000000256 -1012.30518910014 -0.000000000061 -1012.30518910017 -0.000000000021 -1012.30518910 16 1.008122253567e+03 -4.558501726351e+03 1.452611965835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138078. IVT= 97878 IEndB= 97878 NGot= 2818572288 MDV= 2735520771 LenX= 2735520771 LenY= 2735494730 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85045374. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.16D-14 1.96D-09 XBig12= 6.12D+02 1.84D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.16D-14 1.96D-09 XBig12= 1.24D+02 2.69D+00. 48 vectors produced by pass 2 Test12= 1.16D-14 1.96D-09 XBig12= 7.63D-01 1.57D-01. 48 vectors produced by pass 3 Test12= 1.16D-14 1.96D-09 XBig12= 1.39D-03 8.62D-03. 48 vectors produced by pass 4 Test12= 1.16D-14 1.96D-09 XBig12= 2.36D-06 3.44D-04. 23 vectors produced by pass 5 Test12= 1.16D-14 1.96D-09 XBig12= 4.79D-10 2.57D-06. 2 vectors produced by pass 6 Test12= 1.16D-14 1.96D-09 XBig12= 1.73D-13 4.12D-08. 2 vectors produced by pass 7 Test12= 1.16D-14 1.96D-09 XBig12= 5.20D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 267 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.879 0.000 108.325 0.000 0.000 38.544 416.402 0.000 261.179 0.000 0.001 56.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT465.500S 2017-07-15T01:39:19.000+02:00 -24.34212 -24.34211 -24.33468 -24.33468 -24.33366 -24.33366 -14.08871 -14.08870 -10.09151 -10.09129 -10.06936 -10.06909 -10.06293 -10.06291 -10.03415 -10.03396 -1.18492 -1.17641 -1.17558 -1.16692 -1.16418 -1.16356 -0.98834 -0.92178 -0.86625 -0.77259 -0.76273 -0.68967 -0.67675 -0.63733 -0.58587 -0.58128 -0.57101 -0.53794 -0.53117 -0.52500 -0.51852 -0.50253 -0.49148 -0.48797 -0.48349 -0.45522 -0.43710 -0.43581 -0.42153 -0.40132 -0.39762 -0.39551 -0.39204 -0.38790 -0.37984 -0.37023 -0.35810 -0.33435 -0.31511 -0.28712 -0.28537 -0.26931 -0.16069 -0.12183 -0.08685 -0.08158 -0.02568 -0.01260 -0.01202 0.04009 0.04683 0.06004 0.06541 0.12796 0.14765 0.18319 0.18749 0.18935 0.19973 0.21744 0.22161 0.23170 0.24764 0.25620 0.27113 0.27304 0.28298 0.30240 0.30572 0.30680 0.31794 0.33439 0.33659 0.34460 0.35955 0.36739 0.37144 0.37373 0.37379 0.39682 0.42902 0.45299 0.46184 0.49104 0.50193 0.51358 0.51867 0.52554 0.56820 0.59727 0.62157 0.65407 0.69364 0.71220 0.77076 0.77602 0.78802 0.80924 0.81979 0.84241 0.85470 0.86233 0.87605 0.89880 0.93292 0.93516 0.93780 0.94903 0.96851 0.99457 0.99996 1.01956 1.02035 1.02620 1.04909 1.07121 1.10770 1.11368 1.15200 1.32392 1.32753 1.43398 1.81551 1.86229 1.88429 1.91004 1.91404 1.95369 22.11369 22.27398 22.43021 22.45864 22.47213 22.54168 22.55784 22.67202 31.43305 31.47820 52.90164 52.91753 52.92383 52.94234 52.94282 52.96084 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F F F F N N C C C C C C C C -0.126515 -0.126511 -0.132329 -0.132335 -0.124211 -0.124212 0.084753 0.084753 0.022924 0.022932 0.139044 0.139037 0.100299 0.100304 0.036035 0.036033 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 F F F F F N N C C C C C C C C -0.126515 -0.126511 -0.132329 -0.132335 -0.124211 -0.124212 0.084753 0.084753 0.022924 0.022932 0.139044 0.139037 0.100299 0.100304 0.036035 0.036033 0.00000 2.33859121e-01 -2.52961343e-06 4.72605574e-06 1.72878546e+02 -1.71342737e-05 1.08324524e+02 -6.52802222e-05 3.09479094e-04 3.85440551e+01 -0.0012 -0.0010 -0.0008 7.0160 7.0226 9.1998 64.2613 83.5088 143.0804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.2598 83.5086 143.0802 145.4407 179.3270 241.9915 259.2576 266.1934 272.1015 272.4728 278.7832 365.4066 372.0267 406.6668 419.5071 451.4043 466.3862 487.8498 549.7099 611.6405 636.0581 651.4312 654.9264 725.1246 744.4778 764.3498 764.7829 941.4178 986.0055 1090.9494 1111.2666 1134.9351 1277.2127 1282.5096 1335.2309 1401.5791 1420.6435 1467.8486 1472.2249 1555.5647 1565.3678 1625.1728 17.9330 17.0247 18.3799 15.8443 17.2427 14.5827 18.7163 18.7156 13.4824 18.2202 17.8424 15.5416 15.8786 12.6786 12.5023 16.2878 12.9739 16.0200 15.2629 14.2240 12.1384 14.4889 12.1536 12.2904 15.1805 12.8048 12.1434 14.0489 13.6427 13.1816 13.2725 13.1788 12.3859 12.4640 12.2491 12.5644 12.5035 12.1771 12.2688 12.8616 12.1169 12.0405 0.0436 0.0700 0.2217 0.1975 0.3267 0.5031 0.7412 0.7814 0.5881 0.7970 0.8170 1.2226 1.2948 1.2354 1.2963 1.9554 1.6627 2.2464 2.7174 3.1352 2.8934 3.6226 3.0714 3.8075 4.9572 4.4077 4.1847 7.3360 7.8147 9.2433 9.6570 10.0016 11.9043 12.0789 12.8667 14.5421 14.8680 15.4582 15.6676 18.3367 17.4934 18.7368 0.0000 0.4006 0.0000 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