Gaussian 09 GINC-KIMIK2020 CBGUSER 000074482 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.05781279999997 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3/rA:16FFFFCCC3C3C3C3HHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s8;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4656.inp" -scrdir="/scratch/" chk=000074482.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 19 19 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 5 6 7 7 8 8 9 9 10 10 5 5 6 6 6 7 8 9 11 10 12 13 14 15 16 1.3644 1.363 1.3629 1.3645 1.5273 1.4999 1.4998 1.3377 1.087 1.3375 1.0871 1.0846 1.0841 1.0846 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 6 3 3 3 4 4 5 5 5 9 6 6 10 7 7 13 8 8 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 6 7 6 7 7 4 5 8 5 8 8 9 11 11 10 12 12 13 14 14 15 16 16 105.4906 107.6555 109.1844 108.6341 111.8456 113.633 105.4993 108.6348 111.8424 107.6521 109.1748 113.6399 124.645 116.965 118.3859 124.6417 116.968 118.3862 120.3543 121.7155 117.9302 120.3621 121.7159 117.922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 7 7 7 1 1 2 2 6 6 3 3 4 4 5 5 5 5 11 11 6 6 12 12 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 3 4 8 3 4 8 3 4 8 9 11 9 11 9 11 10 12 10 12 10 12 13 14 13 14 15 16 15 16 -55.8585 57.9232 178.957 -169.6314 -55.8497 65.1841 65.1855 178.9672 -59.999 -119.814 59.4381 -3.4453 175.8068 120.0026 -60.7453 -3.4449 175.8016 -119.8165 59.43 120.0068 -60.7468 179.6385 -0.4572 0.3962 -179.6995 179.6385 -0.4618 0.4018 -179.6985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2530 LenP2D= 9242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.96D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00436 0.00768 0.01707 0.01752 0.02894 0.02915 0.02915 0.03738 0.05530 0.05889 0.07969 0.08570 0.14451 0.14959 0.15516 0.15971 0.15998 0.16000 0.16000 0.16154 0.19274 0.20396 0.21663 0.22000 0.22973 0.25000 0.25667 0.32393 0.32721 0.35152 0.35248 0.35446 0.35480 0.35502 0.35774 0.41895 0.48740 0.52057 0.52354 0.57754 0.59215 RFO step: Lambda=-1.47140088D-07. 1 2 3 0.00158020 0.00000145 0.00000000 0.00000103 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.71083 2.71675 2.71676 2.71082 2.96457 2.84000 2.84000 2.55498 2.06967 2.55498 2.06967 2.06836 2.06889 2.06836 2.06889 1.85325 1.88708 1.90554 1.85677 1.94673 2.00732 1.85325 1.85676 1.94672 1.88708 1.90554 2.00732 2.15658 1.99237 2.13407 2.15658 1.99237 2.13407 2.10659 2.12378 2.05280 2.10659 2.12378 2.05279 -1.22039 0.76400 2.89827 3.07840 -1.22039 0.91388 0.91388 2.89827 -1.25064 -2.13215 0.99018 -0.08950 3.03284 2.02673 -1.13412 -0.08949 3.03285 -2.13214 0.99020 2.02674 -1.13411 3.11970 -0.01603 -0.00111 -3.13684 3.11970 -0.01603 -0.00111 -3.13684 0.00015 -0.00012 -0.00012 0.00016 0.00006 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00027 -0.00026 -0.00026 0.00027 0.00061 -0.00012 -0.00012 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00007 -0.00023 -0.00003 0.00004 0.00025 -0.00010 0.00007 0.00004 0.00025 -0.00023 -0.00003 -0.00010 -0.00013 -0.00015 0.00028 -0.00013 -0.00015 0.00028 0.00014 -0.00008 -0.00006 0.00014 -0.00008 -0.00006 -0.00102 -0.00104 -0.00132 -0.00101 -0.00102 -0.00130 -0.00130 -0.00131 -0.00160 -0.00122 -0.00090 -0.00100 -0.00069 -0.00083 -0.00051 -0.00101 -0.00069 -0.00122 -0.00091 -0.00083 -0.00051 0.00040 0.00016 0.00007 -0.00018 0.00041 0.00016 0.00007 -0.00018 0.00016 -0.00018 -0.00018 0.00016 -0.00001 0.00004 0.00004 0.00004 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00008 -0.00012 0.00013 -0.00005 0.00005 -0.00010 0.00013 -0.00006 0.00008 -0.00012 0.00005 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00014 0.00013 0.00007 0.00015 0.00014 0.00009 0.00009 0.00007 0.00002 -0.00050 -0.00052 -0.00073 -0.00075 -0.00056 -0.00058 -0.00073 -0.00075 -0.00050 -0.00052 -0.00055 -0.00058 -0.00008 0.00011 -0.00006 0.00013 -0.00009 0.00012 -0.00006 0.00014 0.00043 -0.00044 -0.00044 0.00043 0.00060 -0.00009 -0.00009 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00015 -0.00015 0.00017 0.00020 -0.00004 -0.00003 0.00017 0.00020 -0.00015 -0.00015 -0.00004 -0.00010 -0.00013 0.00024 -0.00010 -0.00013 0.00024 0.00015 -0.00007 -0.00008 0.00015 -0.00007 -0.00008 -0.00088 -0.00091 -0.00124 -0.00086 -0.00088 -0.00122 -0.00122 -0.00124 -0.00157 -0.00172 -0.00142 -0.00173 -0.00144 -0.00138 -0.00109 -0.00174 -0.00145 -0.00172 -0.00143 -0.00139 -0.00110 0.00033 0.00027 0.00001 -0.00005 0.00031 0.00027 0.00001 -0.00003 2.71125 2.71631 2.71632 2.71125 2.96517 2.83991 2.83991 2.55499 2.06964 2.55499 2.06964 2.06835 2.06891 2.06835 2.06891 1.85322 1.88693 1.90539 1.85693 1.94692 2.00728 1.85322 1.85693 1.94692 1.88693 1.90539 2.00728 2.15647 1.99224 2.13431 2.15647 1.99224 2.13431 2.10674 2.12371 2.05272 2.10674 2.12371 2.05272 -1.22128 0.76309 2.89703 3.07754 -1.22128 0.91267 0.91266 2.89703 -1.25221 -2.13387 0.98876 -0.09123 3.03140 2.02535 -1.13520 -0.09122 3.03140 -2.13386 0.98877 2.02536 -1.13520 3.12002 -0.01576 -0.00110 -3.13688 3.12002 -0.01576 -0.00110 -3.13688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000036 0.004653 0.001580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.626161e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 5 6 7 7 8 8 9 9 10 10 5 5 6 6 6 7 8 9 11 10 12 13 14 15 16 1.4345 1.4376 1.4376 1.4345 1.5688 1.5029 1.5029 1.352 1.0952 1.352 1.0952 1.0945 1.0948 1.0945 1.0948 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 2 2 6 3 3 3 4 4 5 5 5 9 6 6 10 7 7 13 8 8 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 6 7 6 7 7 4 5 8 5 8 8 9 11 11 10 12 12 13 14 14 15 16 16 106.1837 108.1216 109.1794 106.3849 111.5391 115.0111 106.1836 106.3847 111.539 108.1217 109.1795 115.0111 123.5628 114.1546 122.273 123.5628 114.1547 122.2729 120.6988 121.6838 117.6165 120.6989 121.6838 117.6165 -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 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 1 1 1 2 2 2 7 7 7 1 1 2 2 6 6 3 3 4 4 5 5 5 5 11 11 6 6 12 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 3 4 8 3 4 8 3 4 8 9 11 9 11 9 11 10 12 10 12 10 12 13 14 13 14 15 16 15 -69.9233 43.7739 166.0589 176.3794 -69.9233 52.3616 52.3614 166.0586 -71.6564 -122.1633 56.7333 -5.1279 173.7687 116.1233 -64.98 -5.1273 173.7694 -122.1627 56.734 116.1237 -64.9796 178.7454 -0.9182 -0.0639 -179.7275 178.7458 -0.9184 -0.0636 -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 0 148.05781279999997 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3/rA:16FFFFCCC3C3C3C3HHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s8;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.170905 0.000000 2.668671 3.517016 0.000000 2.670391 2.668605 2.171002 0.000000 1.364415 1.363016 2.349558 2.336317 0.000000 2.336307 2.349637 1.362903 1.364492 1.527303 0.000000 2.335854 2.372521 2.939533 3.689835 1.499872 2.533553 0.000000 3.689828 2.939667 2.372356 2.335746 2.533623 1.499837 3.056254 0.000000 3.408620 2.773302 4.195855 4.701951 2.513973 3.600059 1.337652 3.732719 0.000000 4.701820 4.195849 2.772996 3.408358 3.599975 2.513754 3.732616 1.337480 4.352504 0.000000 2.699785 3.351728 2.774358 4.121450 2.215830 2.890982 1.087044 3.482217 2.086515 3.855236 0.000000 4.121505 2.774558 3.351648 2.699644 2.891165 2.215886 3.482354 1.087112 3.855451 2.086422 4.147869 0.000000 4.284663 3.857368 4.879093 5.671166 3.493858 4.480240 2.105223 4.507885 1.084591 4.882074 2.402630 4.693935 0.000000 3.730152 2.477723 4.769693 4.802662 2.777796 3.898219 2.118811 3.906558 1.084124 4.700305 3.067013 3.726074 1.858271 0.000000 5.671099 4.879217 3.857054 4.284442 4.480251 3.493708 4.507847 2.105141 4.882127 1.084580 4.693738 2.402619 5.319519 5.114715 0.000000 4.802492 4.769627 2.477377 3.729928 3.898051 2.777532 3.906353 2.118637 4.700209 1.084096 3.725765 3.066919 5.114527 5.250086 1.858157 0.000000 1.6728592 1.2455042 0.9884224 -10.08685 -9.93553 -9.93550 -9.92735 -9.92731 -1.20000 -1.17679 -1.12239 -1.11691 -0.77451 -0.74236 -0.69470 -0.61845 -0.57151 -0.55476 -0.53590 -0.50828 -0.50644 -0.48443 -0.47724 -0.42259 -0.41783 -0.40020 -0.37653 -0.37650 -0.36778 -0.36606 -0.36012 -0.34875 -0.34673 -0.33328 -0.30028 -0.28047 -0.26618 -0.07336 -0.05983 0.01474 0.08510 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13096 0.86128 1.02658 0.91023 1.38377 1.19860 1.35550 0.46513 0.35208 0.46257 1.13095 0.86130 1.02564 0.90646 1.39354 1.40973 1.13818 0.47738 0.49456 0.31715 1.13095 0.86130 1.02564 0.90644 1.39355 1.40974 1.13821 0.47735 0.49454 0.31710 1.13096 0.86128 1.02658 0.91024 1.38375 1.19862 1.35546 0.46514 0.35213 0.46258 1.17454 0.81380 0.80145 0.34501 0.92720 0.82288 0.70229 0.06617 0.07315 0.04265 1.17454 0.81380 0.80146 0.34498 0.92719 0.82289 0.70232 0.06617 0.07314 0.04265 1.17436 0.81418 0.76263 0.42074 0.83221 0.85986 0.94039 0.16213 0.06228 0.14434 1.17436 0.81418 0.76263 0.42067 0.83224 0.85990 0.94040 0.16207 0.06225 0.14433 1.17445 0.81426 0.76311 0.57846 0.79001 0.87429 0.95233 0.19009 0.17380 0.20064 1.17445 0.81426 0.76310 0.57840 0.79007 0.87433 0.95236 0.19008 0.17379 0.20066 0.51385 0.21574 0.51382 0.21579 0.51534 0.24987 0.51370 0.23622 0.51534 0.24985 0.51372 0.23621 -0.0001 4.5201 0.0006 4.5201 -55.0921 -56.2376 -55.4366 -0.0005 -1.1603 -0.0005 0.4966 -0.6488 0.1522 -0.0005 -1.1603 -0.0005 0.0003 -7.7612 0.0004 -0.0010 13.5751 -0.0010 0.0005 0.9526 0.0017 -2.3092 -793.8101 -498.2995 -222.1185 -0.0002 16.4209 -0.0002 0.0004 -1.1932 -0.0030 -179.5346 -163.8926 -118.3147 -0.0031 -3.6295 -0.0007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.05781279999997 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3/rA:16FFFFCCC3C3C3C3HHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s8;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.296570 0.000000 2.885989 3.642197 0.000000 2.662786 2.885990 2.296570 0.000000 1.434508 1.437644 2.408384 2.432862 0.000000 2.432862 2.408384 1.437646 1.434505 1.568783 0.000000 2.394356 2.431436 2.876390 3.787116 1.502865 2.591004 0.000000 3.787118 2.876393 2.431437 2.394356 2.591004 1.502865 3.256606 0.000000 3.483870 2.788288 4.097942 4.837795 2.516608 3.631809 1.352038 3.878005 0.000000 4.837797 4.097947 2.788287 3.483866 3.631812 2.516609 3.878010 1.352037 4.399426 0.000000 2.686360 3.404184 2.663212 4.130580 2.192073 2.941539 1.095223 3.760162 2.146825 4.148270 0.000000 4.130582 2.663212 3.404187 2.686366 2.941536 2.192074 3.760156 1.095223 4.148258 2.146825 4.478687 0.000000 4.362994 3.881095 4.774191 5.816331 3.511051 4.540746 2.130021 4.727279 1.094527 5.017863 2.495666 5.077220 0.000000 3.814400 2.453991 4.678502 4.956389 2.776560 3.894167 2.140451 3.929492 1.094809 4.597866 3.124157 3.901528 1.872843 0.000000 5.816333 4.774196 3.881095 4.362993 4.540746 3.511052 4.727281 2.130021 5.017858 1.094527 5.077229 2.495666 5.569679 5.071218 0.000000 4.956391 4.678508 2.453989 3.814394 3.894171 2.776560 3.929499 2.140451 4.597869 1.094809 3.901544 3.124157 5.071227 5.031425 1.872843 0.000000 1.5881034 1.1852461 0.9580579 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2526 LenP2D= 9168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.37D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -630.708937666358 -630.736656731375 -0.027719065018 -630.861186095501 -0.124529364125 -630.871107818200 -0.009921722700 -630.880147684051 -0.009039865851 -630.880877300247 -0.000729616196 -630.880900118349 -0.000022818101 -630.880996519110 -0.000096400762 -630.880996194928 0.000000324183 -630.880996854422 -0.000000659495 -630.880996856173 -0.000000001751 -630.880996858764 -0.000000002591 -630.880996858895 -0.000000000131 -630.880996858898 -0.000000000002 -630.880996858914 -0.000000000017 -630.880996859 15 6.289682822310e+02 -2.666752691179e+03 8.186564847105e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21034676. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.78310487e-05 1.77833464e+00 2.25117411e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 9 9 9 6 6 6 6 6 6 1 1 1 1 1 1 -0.017548312 -0.046405079 0.028257245 -0.010914935 0.001869055 -0.051583190 0.010936969 0.001842376 0.051653837 0.017538758 -0.046378586 -0.028214519 0.001001603 0.037378544 0.024193067 -0.001015522 0.037335150 -0.024298717 0.003081625 0.001787752 0.007878149 -0.003201251 0.001693089 -0.008032227 -0.004733616 0.004352251 -0.007086388 0.004846045 0.004494316 0.007173672 0.004772726 -0.004495508 0.005931689 -0.004770694 -0.004506780 -0.005883603 -0.003626240 0.005096911 0.002559851 -0.002140342 0.000420589 -0.007528102 0.003628825 0.005097565 -0.002571164 0.002144358 0.000418355 0.007550400 0.051653837 0.018690197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -630.898640363045 -630.898703604065 -0.000063241021 -630.898703169706 0.000000434359 -630.898717969468 -0.000014799762 -630.898718008568 -0.000000039100 -630.898718086355 -0.000000077787 -630.898718131532 -0.000000045177 -630.898718136332 -0.000000004800 -630.898718136471 -0.000000000140 -630.898718136486 -0.000000000015 -630.898718136486 0.000000000001 -630.898718136 11 6.280901109990e+02 -2.636434801921e+03 8.042416704348e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21033257. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -24.297362 -24.297360 -24.288553 -24.288552 -10.094114 -10.094057 -9.944461 -9.944445 -9.935841 -9.935837 -1.156367 -1.138223 -1.096358 -1.095321 -0.773148 -0.744262 -0.688800 -0.618925 -0.561252 -0.545055 -0.512979 -0.500206 -0.490693 -0.473297 -0.463036 -0.420874 -0.416302 -0.386523 -0.368728 -0.368656 -0.358973 -0.358321 -0.357539 -0.345135 -0.342479 -0.336569 -0.305550 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56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13103 0.86124 1.02954 0.92201 1.37828 1.15608 1.36955 0.47343 0.36183 0.48612 1.13101 0.86127 1.02738 0.91992 1.40214 1.40754 1.09978 0.49379 0.50571 0.34126 1.13101 0.86127 1.02738 0.91993 1.40214 1.40754 1.09978 0.49379 0.50571 0.34126 1.13103 0.86124 1.02954 0.92201 1.37828 1.15608 1.36956 0.47343 0.36183 0.48612 1.17477 0.81374 0.79850 0.42486 0.90186 0.77953 0.68363 0.06194 0.06849 0.04742 1.17477 0.81374 0.79850 0.42486 0.90186 0.77952 0.68363 0.06194 0.06849 0.04742 1.17439 0.81422 0.76321 0.42983 0.82166 0.85585 0.93916 0.15982 0.05671 0.13146 1.17439 0.81422 0.76321 0.42983 0.82165 0.85586 0.93916 0.15982 0.05670 0.13146 1.17448 0.81428 0.76331 0.59767 0.77570 0.86118 0.95929 0.19781 0.16417 0.18817 1.17448 0.81428 0.76331 0.59767 0.77570 0.86118 0.95929 0.19781 0.16417 0.18817 0.50860 0.21449 0.50860 0.21449 0.51063 0.25759 0.50793 0.24474 0.51063 0.25759 0.50793 0.24474 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F F C C C C C C H H H H H H -0.169120 -0.189803 -0.189805 -0.169119 0.245274 0.245274 -0.146305 -0.146305 -0.496059 -0.496059 0.276910 0.276910 0.231779 0.247324 0.231779 0.247325 0.00000 -1.38739147e-05 1.86224360e+00 -5.00207894e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 4.7334 -0.0001 4.7334 -54.5349 -56.5522 -55.3812 -0.0001 -2.8318 0.0000 0.9545 -1.0628 0.1082 -0.0001 -2.8318 0.0000 0.0000 -8.8340 -0.0003 0.0003 15.7142 -0.0004 0.0002 -1.0570 -0.0001 -2.4382 -820.1737 -509.2662 -240.9376 -0.0019 14.2509 -0.0004 0.0034 -0.1279 0.0030 -180.6553 -168.9648 -121.9005 0.0005 -0.5592 -0.0004 0 -630.8987181 4.501E-9 6.931E-5 0.7096829,-0.7901369,0.080454,-0.0000558,-2.1053586,0.0000115 C01 [X(C6H6F4)] -0.0000139 1.8622436 -0.00005 @ -0.000056660 -0.000135647 0.000046970 0.000015015 -0.000017646 0.000118970 -0.000015191 -0.000017660 -0.000119996 0.000057017 -0.000136747 -0.000047415 -0.000020544 0.000182618 -0.000201731 0.000020571 0.000183912 0.000203154 -0.000006864 -0.000021897 0.000021856 0.000006716 -0.000021994 -0.000021905 -0.000001309 -0.000001386 0.000001848 0.000000763 -0.000000977 -0.000001728 0.000003379 -0.000010966 -0.000012517 -0.000003287 -0.000011074 0.000012554 0.000000618 0.000004906 -0.000011837 0.000002842 0.000000000 -0.000004301 -0.000000415 0.000004718 0.000011785 -0.000002652 -0.000000162 0.000004291 148.05781279999997 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3/rA:16FFFFCCC3C3C3C3HHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s8;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000074482 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H6F4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.05781279999997 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3/rA:16FFFFCCC3C3C3C3HHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s8;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16592.inp" -scrdir="/scratch/" chk=000074482-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 000074482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 19 19 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000070 0.004920 0.001697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.827389e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 573.2043291990 112 264 112 39 39 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 0 148.05781279999997 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3/rA:16FFFFCCC3C3C3C3HHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s8;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.296570 0.000000 2.885989 3.642197 0.000000 2.662785 2.885990 2.296570 0.000000 1.434508 1.437643 2.408385 2.432862 0.000000 2.432862 2.408383 1.437647 1.434505 1.568782 0.000000 2.394357 2.431436 2.876391 3.787116 1.502865 2.591004 0.000000 3.787118 2.876393 2.431438 2.394355 2.591003 1.502865 3.256606 0.000000 3.483870 2.788287 4.097942 4.837794 2.516608 3.631809 1.352037 3.878005 0.000000 4.837797 4.097947 2.788287 3.483865 3.631812 2.516609 3.878010 1.352037 4.399427 0.000000 2.686360 3.404184 2.663213 4.130580 2.192073 2.941539 1.095223 3.760162 2.146825 4.148271 0.000000 4.130582 2.663212 3.404187 2.686366 2.941535 2.192073 3.760156 1.095223 4.148257 2.146824 4.478687 0.000000 4.362994 3.881094 4.774191 5.816331 3.511051 4.540745 2.130020 4.727279 1.094527 5.017863 2.495665 5.077219 0.000000 3.814400 2.453990 4.678502 4.956388 2.776559 3.894166 2.140450 3.929492 1.094808 4.597866 3.124156 3.901528 1.872843 0.000000 5.816333 4.774196 3.881095 4.362993 4.540746 3.511052 4.727280 2.130021 5.017857 1.094527 5.077229 2.495666 5.569679 5.071218 0.000000 4.956391 4.678507 2.453989 3.814394 3.894171 2.776561 3.929499 2.140451 4.597869 1.094808 3.901544 3.124156 5.071226 5.031425 1.872842 0.000000 C6H6F4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.05781279999997 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3/rA:16FFFFCCC3C3C3C3HHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s8;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 1.5881036 1.1852461 0.9580579 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2526 LenP2D= 9168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.37D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -630.718071737031 -630.713632795913 0.004438941118 -630.877656985353 -0.164024189440 -630.890569342619 -0.012912357266 -630.897515961526 -0.006946618907 -630.898652824017 -0.001136862491 -630.898703710942 -0.000050886925 -630.898704027848 -0.000000316906 -630.898716716763 -0.000012688915 -630.898716851953 -0.000000135190 -630.898716838693 0.000000013260 -630.898716858355 -0.000000019662 -630.898716858377 -0.000000000021 -630.898716858479 -0.000000000102 -630.898716858480 -0.000000000001 -630.898716858 15 6.280901244834e+02 -2.636434878835e+03 8.042417082937e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21033441. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21024971. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.58D-15 1.96D-09 XBig12= 1.15D+02 6.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.58D-15 1.96D-09 XBig12= 3.05D+01 1.07D+00. 48 vectors produced by pass 2 Test12= 5.58D-15 1.96D-09 XBig12= 1.44D-01 6.74D-02. 48 vectors produced by pass 3 Test12= 5.58D-15 1.96D-09 XBig12= 1.14D-04 1.82D-03. 34 vectors produced by pass 4 Test12= 5.58D-15 1.96D-09 XBig12= 3.16D-08 3.95D-05. 3 vectors produced by pass 5 Test12= 5.58D-15 1.96D-09 XBig12= 1.26D-12 1.78D-07. 1 vectors produced by pass 6 Test12= 5.58D-15 1.96D-09 XBig12= 2.60D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 230 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 61.046 0.000 71.096 4.176 0.000 57.484 90.021 0.000 134.491 17.720 0.000 105.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT354.300S Tue Jun 6 16:06:47 2017 -24.29736 -24.29736 -24.28855 -24.28855 -10.09411 -10.09406 -9.94446 -9.94444 -9.93584 -9.93584 -1.15637 -1.13822 -1.09636 -1.09532 -0.77315 -0.74426 -0.68880 -0.61892 -0.56125 -0.54505 -0.51298 -0.50021 -0.49069 -0.47330 -0.46304 -0.42087 -0.41630 -0.38652 -0.36873 -0.36866 -0.35897 -0.35832 -0.35754 -0.34513 -0.34248 -0.33657 -0.30555 -0.27895 -0.27136 -0.08387 -0.07333 -0.01577 0.04107 0.05584 0.08543 0.10116 0.10533 0.11449 0.13416 0.14651 0.14927 0.16905 0.19563 0.19791 0.22224 0.22960 0.24924 0.25788 0.29584 0.29921 0.33385 0.34374 0.34500 0.34865 0.34993 0.39814 0.41287 0.41924 0.45138 0.48649 0.50823 0.51762 0.53816 0.54033 0.56353 0.71039 0.75606 0.79738 0.82299 0.83806 0.86013 0.88151 0.90162 0.93764 0.97672 1.01110 1.02221 1.04706 1.06431 1.09140 1.09903 1.12251 1.13134 1.14746 1.20037 1.21527 1.30025 1.37290 1.83579 1.92860 2.02784 2.05279 22.23514 22.37261 22.46093 22.47980 22.64022 22.64936 52.94387 52.97738 53.00464 53.01178 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 C C C C C C H H H H H H -0.169120 -0.189803 -0.189805 -0.169118 0.245275 0.245276 -0.146305 -0.146305 -0.496064 -0.496063 0.276911 0.276910 0.231779 0.247327 0.231779 0.247327 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F F F F C C C C C C -0.169120 -0.189803 -0.189805 -0.169118 0.245275 0.245276 0.130606 0.130605 -0.016958 -0.016958 0.00000 -4.57828166e-07 1.86224168e+00 -5.85890826e-06 6.10458642e+01 3.13654675e-05 7.10958264e+01 4.17554539e+00 -4.50167557e-05 5.74842082e+01 -15.2407 -11.4112 -9.6193 -0.0006 -0.0003 -0.0003 43.6291 56.5288 82.9325 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 43.6093 56.5232 82.9225 183.2879 194.5207 257.5700 260.8037 289.6068 314.9652 334.2236 389.3019 478.9053 480.5416 494.1362 609.7487 626.2209 700.1898 702.0322 927.1803 941.7897 951.3223 985.2473 989.5753 998.0171 998.1397 1030.2109 1053.6786 1153.2278 1171.3974 1190.4975 1286.3116 1292.2796 1422.6004 1422.9164 1663.4360 1663.6778 3114.9775 3114.9884 3157.4137 3157.8797 3227.0687 3227.1324 3.2643 5.5220 2.8079 4.8868 3.0130 4.7645 5.6499 5.2135 4.0691 8.0738 3.7739 4.4280 6.1644 5.9882 3.3848 2.0869 3.5215 2.7171 6.2160 2.8064 2.5486 1.2164 1.2760 1.1604 1.2444 2.8940 2.9782 6.8252 4.1410 4.2899 1.2722 1.2701 1.1918 1.1947 4.9628 4.9881 1.0604 1.0603 1.0950 1.0948 1.1155 1.1155 0.0037 0.0104 0.0114 0.0967 0.0672 0.1862 0.2264 0.2576 0.2378 0.5314 0.3370 0.5983 0.8387 0.8615 0.7414 0.4822 1.0172 0.7890 3.1484 1.4666 1.3590 0.6957 0.7362 0.6810 0.7305 1.8097 1.9482 5.3481 3.3478 3.5823 1.2402 1.2497 1.4211 1.4252 8.0908 8.1344 6.0622 6.0618 6.4318 6.4325 6.8445 6.8445 0.1838 1.0727 0.1212 3.7391 0.0099 0.1932 1.0668 2.2366 4.1515 4.6226 8.2175 1.1947 1.2196 8.3152 12.8341 1.2230 0.2872 18.2031 150.9400 39.3333 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