Gaussian 09 GINC-KIMIK2153 CBGUSER 000160756 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11529999999993 0 1 AuxInfo=1/0/N:15,11,12,8,10,14,5,7,9,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;;s5s7;s2s7;s6s9;s5;s11;s1s3s12;s4s7;s2;s8;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4254.inp" -scrdir="/scratch/" chk=000160756.chk nprocshared=12 mem=21GB #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 000160756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 5 5 6 7 7 7 8 9 10 11 11 12 12 14 15 15 15 6 13 9 15 13 14 6 8 11 10 8 9 14 16 10 17 12 18 13 19 20 21 22 23 1.4098 1.3911 1.363 1.4258 1.226 1.2329 1.3924 1.3965 1.4529 1.3933 1.3979 1.3968 1.4566 1.088 1.3932 1.0862 1.3354 1.0844 1.4747 1.0846 1.1019 1.0935 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 9 6 6 8 1 1 5 8 8 9 5 5 7 2 2 7 6 6 9 5 5 12 11 11 13 1 1 3 4 4 7 2 2 2 21 21 22 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 15 8 11 11 5 10 10 9 14 14 7 16 16 7 10 10 9 17 17 12 18 18 13 19 19 3 12 12 7 20 20 21 22 23 22 23 23 121.5796 117.0016 118.9019 118.834 122.2641 120.5973 117.6601 121.7426 120.3237 118.9615 120.7148 119.985 119.4288 120.5862 120.835 119.1019 120.0631 118.9838 120.4705 120.5457 120.2127 119.0723 120.715 121.9558 120.6394 117.4049 121.9918 116.8206 121.1875 123.0033 119.4005 117.5926 108.2457 111.1276 110.2412 108.6254 108.6103 109.923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 D42 D43 D44 D45 D46 D47 D48 D49 13 13 6 6 15 15 9 9 9 8 8 11 11 6 6 11 11 6 6 8 8 1 1 5 5 9 9 14 14 8 8 14 14 8 8 9 9 2 2 7 7 5 5 18 18 11 11 19 19 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 6 6 13 13 9 9 15 15 15 6 6 6 6 8 8 8 8 11 11 11 11 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 5 10 3 12 7 10 21 22 23 1 10 1 10 7 16 7 16 12 18 12 18 9 17 9 17 5 16 5 16 2 10 2 10 4 20 4 20 6 17 6 17 13 19 13 19 1 3 1 3 -0.022 179.9737 -179.8983 0.0345 -89.9988 90.0143 175.2696 56.0662 -66.0643 179.9924 -0.0032 -0.0109 179.9935 0.0122 179.9953 -179.9844 -0.0013 0.0301 -179.9807 -179.9733 0.0159 179.9956 -0.0434 -0.0087 179.9524 -0.0094 -179.9923 179.9956 0.0127 -179.9895 -0.0026 0.0055 179.9923 -0.0359 179.2749 179.9691 -0.7201 179.9986 0.0376 0.0115 -179.9495 -0.017 179.9896 179.994 0.0005 -0.0149 179.9184 179.9787 -0.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5186 LenP2D= 17953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.97D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00724 0.01214 0.01432 0.01739 0.01793 0.01841 0.01873 0.02038 0.02095 0.02116 0.02131 0.02135 0.02168 0.02303 0.02367 0.02810 0.04898 0.07430 0.10065 0.10840 0.12843 0.15287 0.15636 0.16006 0.16061 0.16135 0.16568 0.16663 0.18117 0.22278 0.22393 0.22863 0.23579 0.23947 0.24708 0.24992 0.25113 0.25631 0.29281 0.33477 0.33850 0.34127 0.34307 0.34491 0.35000 0.35202 0.35459 0.35558 0.36514 0.37214 0.38836 0.41353 0.41783 0.42991 0.44939 0.46116 0.47013 0.47403 0.48982 0.55580 0.61392 0.89656 0.90830 RFO step: Lambda=-1.83379679D-07. 1 2 3 0.00081893 0.00000106 0.00000000 0.00000066 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.62865 2.78915 2.62559 2.77967 2.34693 2.38852 2.70573 2.67392 2.73270 2.66187 2.66167 2.72177 2.80507 2.07257 2.66780 2.06366 2.60417 2.07118 2.75910 2.06470 2.10010 2.07647 2.08955 2.08942 2.12695 2.06730 2.05590 2.05931 2.16797 2.11504 2.03828 2.12986 2.07308 2.09093 2.11917 2.12663 2.10861 2.04794 2.02020 2.15630 2.10669 2.07421 2.06550 2.14348 2.11830 2.07049 2.09440 2.13509 2.13203 2.01607 2.02974 2.01168 2.24177 2.14933 2.11359 2.02027 1.83086 1.93448 1.93591 1.91958 1.91911 1.92210 0.00105 -3.14036 3.14036 -0.00047 3.14039 -0.00143 -3.13966 1.07244 -1.06841 3.14092 -0.00087 -0.00090 3.14050 0.00032 -3.14152 -3.14104 0.00031 0.00019 -3.14145 3.14155 -0.00010 -3.14127 0.00053 0.00050 -3.14088 0.00056 -3.14080 -3.14114 0.00069 3.14044 -0.00094 -0.00106 3.14076 -0.00104 3.14069 3.14045 -0.00101 -3.14094 0.00044 0.00042 -3.14140 0.00037 -3.14119 -3.14117 0.00046 -0.00024 -3.14096 3.14132 0.00060 -0.00005 0.00010 0.00002 0.00009 0.00003 0.00005 -0.00002 0.00003 -0.00002 0.00007 -0.00003 0.00004 0.00000 0.00000 -0.00005 -0.00002 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00009 0.00000 0.00004 0.00002 0.00000 0.00001 0.00003 -0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00029 0.00008 0.00018 0.00006 0.00003 0.00004 -0.00003 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00002 -0.00002 0.00000 -0.00004 0.00001 -0.00018 -0.00005 -0.00002 0.00008 -0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00000 0.00003 0.00009 -0.00012 -0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00003 0.00007 -0.00004 -0.00001 0.00008 -0.00007 -0.00003 0.00004 -0.00002 -0.00012 -0.00009 0.00000 0.00011 0.00007 0.00002 0.00013 0.00010 0.00010 -0.00020 0.00090 0.00120 -0.00083 -0.00084 -0.00081 -0.00007 -0.00004 -0.00001 0.00002 0.00006 0.00003 -0.00001 -0.00005 -0.00003 -0.00008 0.00004 -0.00001 -0.00002 -0.00018 -0.00005 -0.00021 0.00002 0.00005 0.00007 0.00010 0.00018 -0.00011 0.00013 -0.00016 -0.00058 -0.00055 -0.00053 -0.00050 -0.00018 -0.00001 0.00013 0.00030 -0.00005 -0.00005 -0.00001 -0.00001 0.00016 -0.00019 0.00016 -0.00018 -0.00016 0.00045 0.00016 0.00042 -0.00005 0.00001 -0.00007 0.00006 0.00000 0.00018 -0.00004 0.00004 -0.00003 -0.00001 -0.00010 -0.00005 0.00000 0.00000 -0.00006 0.00001 0.00006 0.00000 -0.00006 0.00007 0.00004 -0.00017 0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00010 -0.00001 -0.00009 -0.00006 -0.00005 0.00011 -0.00005 0.00012 -0.00007 0.00003 -0.00007 0.00004 0.00007 0.00001 -0.00008 0.00003 -0.00012 0.00008 -0.00004 -0.00015 0.00019 0.00002 -0.00002 0.00000 -0.00017 0.00025 -0.00064 0.00005 0.00020 0.00029 -0.00004 -0.00001 0.00042 -0.00027 0.00121 0.00041 -0.00161 -0.00170 -0.00180 0.00025 0.00022 0.00026 0.00023 -0.00014 -0.00012 -0.00015 -0.00013 -0.00015 -0.00018 -0.00014 -0.00017 0.00000 0.00005 0.00003 0.00008 -0.00017 -0.00019 -0.00032 -0.00035 -0.00036 0.00042 -0.00020 0.00058 0.00121 0.00097 0.00105 0.00081 0.00049 0.00044 -0.00035 -0.00040 -0.00018 -0.00009 -0.00015 -0.00006 0.00038 -0.00041 0.00029 -0.00049 -0.00016 0.00015 0.00023 0.00061 0.00001 0.00004 -0.00003 0.00003 -0.00005 0.00016 -0.00003 0.00004 -0.00003 0.00001 -0.00014 -0.00005 0.00000 0.00000 -0.00012 0.00001 0.00005 -0.00001 -0.00006 0.00002 0.00005 -0.00036 -0.00004 -0.00005 0.00008 0.00001 -0.00005 0.00003 0.00009 0.00000 -0.00009 -0.00003 0.00004 0.00000 -0.00008 0.00012 -0.00004 -0.00001 -0.00008 0.00009 0.00006 0.00002 -0.00007 0.00000 -0.00005 0.00005 -0.00005 -0.00007 0.00012 -0.00001 0.00002 -0.00001 -0.00029 0.00017 -0.00064 0.00016 0.00027 0.00031 0.00008 0.00009 0.00052 -0.00046 0.00211 0.00160 -0.00243 -0.00255 -0.00261 0.00018 0.00017 0.00025 0.00025 -0.00009 -0.00009 -0.00017 -0.00018 -0.00018 -0.00025 -0.00010 -0.00017 -0.00002 -0.00014 -0.00002 -0.00014 -0.00015 -0.00014 -0.00026 -0.00025 -0.00018 0.00031 -0.00007 0.00042 0.00063 0.00042 0.00052 0.00031 0.00031 0.00043 -0.00022 -0.00010 -0.00023 -0.00014 -0.00016 -0.00007 0.00054 -0.00060 0.00046 -0.00067 2.62849 2.78930 2.62582 2.78028 2.34694 2.38855 2.70570 2.67395 2.73265 2.66203 2.66164 2.72180 2.80503 2.07258 2.66766 2.06361 2.60417 2.07118 2.75898 2.06470 2.10015 2.07646 2.08948 2.08944 2.12699 2.06694 2.05587 2.05927 2.16805 2.11506 2.03824 2.12989 2.07317 2.09093 2.11908 2.12660 2.10865 2.04794 2.02012 2.15642 2.10665 2.07420 2.06542 2.14357 2.11835 2.07051 2.09432 2.13510 2.13198 2.01611 2.02969 2.01160 2.24189 2.14932 2.11361 2.02026 1.83057 1.93464 1.93527 1.91975 1.91938 1.92241 0.00113 -3.14028 3.14089 -0.00093 -3.14068 0.00018 3.14109 1.06989 -1.07102 3.14109 -0.00069 -0.00064 3.14076 0.00023 3.14157 -3.14121 0.00014 0.00001 3.14148 3.14145 -0.00027 -3.14130 0.00039 0.00048 -3.14102 0.00041 -3.14094 -3.14139 0.00044 3.14025 -0.00063 -0.00113 3.14118 -0.00042 3.14111 3.14096 -0.00070 -3.14063 0.00087 0.00019 -3.14150 0.00014 -3.14133 -3.14133 0.00038 0.00030 -3.14155 -3.14141 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000025 0.004770 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.312786e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 5 5 6 7 7 7 8 9 10 11 11 12 12 14 15 15 15 6 13 9 15 13 14 6 8 11 10 8 9 14 16 10 17 12 18 13 19 20 21 22 23 1.391 1.476 1.3894 1.4709 1.2419 1.2639 1.4318 1.415 1.4461 1.4086 1.4085 1.4403 1.4844 1.0968 1.4117 1.092 1.3781 1.096 1.4601 1.0926 1.1113 1.0988 1.1057 1.1057 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 9 6 6 8 1 1 5 8 8 9 5 5 7 2 2 7 6 6 9 5 5 12 11 11 13 1 1 3 4 4 7 2 2 2 21 21 22 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 15 8 11 11 5 10 10 9 14 14 7 16 16 7 10 10 9 17 17 12 18 18 13 19 19 3 12 12 7 20 20 21 22 23 22 23 23 121.8651 118.4475 117.7946 117.99 124.2154 121.183 116.7851 122.0319 118.779 119.8015 121.4195 121.8469 120.8146 117.3385 115.749 123.5467 120.7044 118.8432 118.3443 122.8124 121.3694 118.6305 120.0001 122.3319 122.1561 115.512 116.2956 115.2606 128.4438 123.1474 121.0997 115.7529 104.9007 110.8373 110.9193 109.984 109.9569 110.1282 -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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 13 13 6 6 15 15 9 9 9 8 8 11 11 6 6 11 11 6 6 8 8 1 1 5 5 9 9 14 14 8 8 14 14 8 8 9 9 2 2 7 7 5 5 18 18 11 11 19 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 6 6 13 13 9 9 15 15 15 6 6 6 6 8 8 8 8 11 11 11 11 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 5 10 3 12 7 10 21 22 23 1 10 1 10 7 16 7 16 12 18 12 18 9 17 9 17 5 16 5 16 2 10 2 10 4 20 4 20 6 17 6 17 13 19 13 19 1 3 1 0.0601 -179.9295 179.9295 -0.0269 -180.0687 -0.0818 180.1106 61.4463 -61.2153 179.9613 -0.0497 -0.0514 179.9377 0.0182 180.0043 -179.9682 0.0178 0.011 180.0081 179.9975 -0.0055 -179.9818 0.0302 0.0287 -179.9593 0.0319 -179.9546 -179.9739 0.0396 179.9337 -0.0536 -0.0605 179.9522 -0.0598 179.948 179.9343 -0.0579 -179.9625 0.025 0.0238 -179.9887 0.0211 -179.9769 -179.976 0.0261 -0.0137 -179.9637 -180.0156 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,11,12,8,10,14,5,7,9,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;;s5s7;s2s7;s6s9;s5;s11;s1s3s12;s4s7;s2;s8;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.774527 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0.76864 0.05022 0.16998 0.15948 1.17453 0.81388 0.79215 0.48967 0.97044 0.88669 0.67331 0.16722 0.10631 0.16556 1.17430 0.81432 0.74891 0.67735 0.94120 0.94129 0.77851 0.18695 0.17309 0.10166 0.51067 0.19745 0.50851 0.19783 0.51782 0.21980 0.51193 0.22254 0.51783 0.27526 0.51535 0.23617 0.51830 0.25760 0.51786 0.25223 2.4169 0.1891 1.7094 2.9663 -103.7901 -84.7304 -85.7443 24.7945 3.9511 3.0947 -12.3685 6.6912 5.6773 24.7945 3.9511 3.0947 80.5820 12.5893 -5.8469 -23.6681 2.6110 14.2180 -3.6324 0.3214 7.1992 13.2859 -3714.6233 -1036.4401 -136.4663 332.1649 18.5808 104.8427 1.6393 -10.1815 -5.2685 -793.1520 -562.1089 -204.4045 29.1703 10.8350 -23.7663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,11,12,8,10,14,5,7,9,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;;s5s7;s2s7;s6s9;s5;s11;s1s3s12;s4s7;s2;s8;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851811 0.000000 2.311915 7.163133 0.000000 6.479975 4.081420 8.433976 0.000000 2.459165 4.235994 4.148658 4.294951 0.000000 1.391020 3.727623 3.589767 5.106478 1.431811 0.000000 4.217173 2.396581 6.351553 2.419237 2.467638 2.826702 0.000000 3.724077 3.686358 5.560151 2.880187 1.414979 2.437559 1.408496 0.000000 3.677189 1.389400 5.973471 3.714222 2.849158 2.428130 1.440296 2.451863 0.000000 2.384341 2.468061 4.695151 4.895878 2.484690 1.408603 2.478695 2.839314 1.411740 0.000000 2.832049 5.681286 3.658382 5.260065 1.446082 2.466717 3.814664 2.528729 4.293363 3.777839 0.000000 2.479799 6.476299 2.434954 6.592067 2.462709 2.836769 4.929766 3.776681 5.105623 4.244632 1.378067 0.000000 1.475953 6.201206 1.241942 7.203144 2.911700 2.506212 5.174585 4.325521 4.933084 3.764701 2.486565 1.460053 0.000000 5.701550 2.817740 7.818271 1.263948 3.816915 4.311022 1.484377 2.503081 2.550853 3.842799 5.031604 6.257692 6.625651 0.000000 5.090841 1.470938 7.321318 5.550400 5.155745 4.280401 3.753238 4.908776 2.457877 2.872609 6.556267 7.117050 6.547883 4.287344 0.000000 4.638220 4.541349 6.244126 2.525489 2.189746 3.445410 2.146067 1.096757 3.433902 3.935655 2.801474 4.170440 5.004115 2.668424 5.860786 0.000000 2.569301 2.781699 4.740722 5.876036 3.456528 2.153450 3.485817 3.930589 2.203725 1.092041 4.620152 4.836663 4.045051 4.750239 2.587868 5.027171 0.000000 3.927917 6.305147 4.571403 5.119720 2.193462 3.455894 4.176882 2.774713 4.947975 4.668772 1.096019 2.147259 3.477427 5.159877 7.327123 2.598767 5.590897 0.000000 3.455790 7.559263 2.702838 7.409720 3.467139 3.928573 5.924984 4.689671 6.183147 5.335771 2.166917 1.092590 2.167867 7.192086 8.208371 4.913296 5.899067 2.507702 0.000000 6.264592 2.410007 8.485696 2.069711 4.671924 4.903535 2.207242 3.472282 2.727625 4.135059 5.980725 7.134627 7.340947 1.111326 3.788144 3.765822 4.863791 6.202846 8.116623 0.000000 6.188621 2.049953 8.418859 5.884430 6.127866 5.342403 4.445548 5.721791 3.323891 3.940996 7.552113 8.177110 7.642999 4.657889 1.098819 6.591030 3.681847 8.266584 9.269608 3.921594 0.000000 4.853272 2.131536 6.994585 6.053301 5.207069 4.207045 4.120915 5.136209 2.781137 2.861742 6.543539 6.983053 6.306182 4.809236 1.105740 6.129676 2.384625 7.375056 8.058660 4.414331 1.805697 0.000000 4.851707 2.132506 6.993592 6.053381 5.206423 4.205895 4.120535 5.135801 2.780753 2.860635 6.543118 6.982485 6.305111 4.808966 1.105673 6.129502 2.383285 7.374869 8.058306 4.413759 1.805343 1.812901 0.000000 1.0430225 0.3842410 0.2813153 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5167 LenP2D= 17785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.46D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -723.666730860488 -723.444031637879 0.222699222609 -723.842011647962 -0.397980010083 -723.892015735664 -0.050004087702 -723.920587518698 -0.028571783034 -723.929254471066 -0.008666952368 -723.929996290313 -0.000741819247 -723.930049622401 -0.000053332087 -723.930057878592 -0.000008256191 -723.930059439618 -0.000001561026 -723.930160693771 -0.000101254152 -723.930160797441 -0.000000103671 -723.930160894540 -0.000000097099 -723.930161041938 -0.000000147397 -723.930161080270 -0.000000038332 -723.930161081317 -0.000000001048 -723.930161081372 -0.000000000055 -723.930161081392 -0.000000000020 -723.930161081397 -0.000000000005 -723.930161081 19 7.216331942403e+02 -3.544496469666e+03 1.172629795669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98503491. IVT= 104252 IEndB= 104252 NGot= 2818572288 MDV= 2722397446 LenX= 2722397446 LenY= 2722369449 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.50871310e-01 7.43790100e-02 6.72547393e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.021480372 0.019006128 -0.003013695 0.017381591 0.008089197 -0.028060507 -0.024816069 0.027085170 -0.001712096 0.008523999 -0.044828327 0.004980952 -0.006706125 -0.027645803 0.003523510 -0.012635990 0.020732399 -0.002686657 0.005183569 -0.015297799 0.001592737 -0.003703376 -0.001993404 -0.000312933 -0.018668318 0.004532216 0.003596617 -0.008058228 0.012017095 -0.000934190 0.029998471 -0.007839047 -0.000396029 -0.021066742 0.010650143 -0.000124214 -0.006292823 -0.041790683 0.004582418 0.008096143 0.022783862 -0.003370534 0.008599441 0.010341160 0.014153539 0.004728551 -0.004224151 -0.000034582 -0.001127960 0.004667683 -0.000884486 0.002591491 -0.007448289 0.000638358 -0.007609756 0.001785506 0.000103745 0.003739879 0.008637740 -0.001866709 0.003200269 0.001901614 -0.003864395 0.001967213 -0.005837162 0.007425011 -0.004805604 0.004674754 0.006664141 0.044828327 0.013476770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.955468889128 -723.955476198256 -0.000007309128 -723.955474199969 0.000001998287 -723.955476391464 -0.000002191495 -723.955476475680 -0.000000084216 -723.955476478850 -0.000000003170 -723.955476479249 -0.000000000399 -723.955476479265 -0.000000000016 -723.955476479289 -0.000000000024 -723.955476479 9 7.206520706249e+02 -3.511656045347e+03 1.156951615250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98503491. IVT= 104252 IEndB= 104252 NGot= 2818572288 MDV= 2722397446 LenX= 2722397446 LenY= 2722369449 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837267 -18.832402 -18.773629 -18.766899 -10.046372 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13241 0.85924 0.95438 0.90109 0.98160 1.21287 1.22143 0.14088 0.38711 0.45582 1.13231 0.85937 0.94452 0.89932 1.12533 1.02072 1.28802 0.32722 0.19545 0.46457 1.13255 0.85910 0.98179 0.85339 1.11951 1.22629 1.02287 0.27180 0.35161 0.36367 1.13257 0.85914 0.97908 0.86562 1.35193 1.06103 0.94168 0.45993 0.21548 0.34944 1.17424 0.81394 0.74952 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C H H H H H H H H -0.246826 -0.256837 -0.182580 -0.215896 0.421142 0.176270 0.242833 -0.538370 0.245911 -0.491204 -0.253129 -0.302326 0.121447 -0.211866 -0.532109 0.287026 0.282653 0.256091 0.257005 0.215796 0.255527 0.234733 0.234711 0.00000 8.11061528e-01 6.88064703e-01 9.36623071e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0615 1.7489 0.2381 2.7139 -102.5380 -82.9718 -86.8045 31.1693 5.5078 0.2691 -11.7666 7.7996 3.9670 31.1693 5.5078 0.2691 30.5529 62.4759 -32.3731 -17.8736 15.2805 -13.2000 -7.7915 9.9881 -4.4938 2.9597 -3575.7182 -1256.5964 -132.1904 421.0966 106.3403 272.7182 -85.7623 26.3628 -90.5185 -826.1342 -568.6076 -235.9026 -48.3418 52.1443 6.2326 0 -723.9554765 9.622E-9 5.151E-5 -8.7481599,5.7988102,2.9493497,23.1736114,4.0949301,0.2000641 C01 [X(C11H8O4)] 0.8110615 0.6880647 0.0936623 @ 0.000137695 0.000038331 -0.000020130 0.000058009 -0.000077627 -0.000110709 -0.000014324 0.000038581 -0.000050655 0.000010334 -0.000038249 -0.000020486 -0.000049169 0.000004238 0.000004044 -0.000091671 -0.000051498 -0.000026837 -0.000046036 -0.000063580 0.000013165 0.000058877 0.000003713 0.000025561 -0.000057772 0.000087169 -0.000012283 0.000082534 0.000042363 -0.000001123 0.000028920 0.000023996 0.000000299 0.000010020 0.000038719 -0.000035909 -0.000088531 -0.000158227 0.000092780 -0.000015531 0.000035076 0.000047432 -0.000022281 0.000125791 0.000129228 0.000004907 -0.000003314 -0.000000931 0.000002298 -0.000017164 0.000000518 0.000002546 -0.000007370 0.000004559 -0.000004082 -0.000004725 -0.000009654 0.000017837 0.000021257 0.000009284 0.000005314 -0.000024908 0.000020277 -0.000007344 0.000021981 -0.000006809 -0.000022549 -0.000034551 -0.000051621 196.11529999999993 AuxInfo=1/0/N:15,11,12,8,10,14,5,7,9,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;;s5s7;s2s7;s6s9;s5;s11;s1s3s12;s4s7;s2;s8;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000160756 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H8O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,11,12,8,10,14,5,7,9,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;;s5s7;s2s7;s6s9;s5;s11;s1s3s12;s4s7;s2;s8;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25670.inp" -scrdir="/scratch/" chk=000160756-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 000160756 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000214 0.000067 0.003354 0.000985 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.982932e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.0969134321 166 392 166 53 53 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,11,12,8,10,14,5,7,9,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;;s5s7;s2s7;s6s9;s5;s11;s1s3s12;s4s7;s2;s8;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851811 0.000000 2.311914 7.163133 0.000000 6.479975 4.081420 8.433976 0.000000 2.459165 4.235994 4.148658 4.294951 0.000000 1.391020 3.727623 3.589767 5.106478 1.431811 0.000000 4.217173 2.396581 6.351553 2.419237 2.467638 2.826703 0.000000 3.724077 3.686358 5.560150 2.880187 1.414979 2.437559 1.408496 0.000000 3.677189 1.389400 5.973471 3.714221 2.849158 2.428130 1.440296 2.451863 0.000000 2.384341 2.468061 4.695151 4.895878 2.484690 1.408602 2.478696 2.839315 1.411741 0.000000 2.832048 5.681286 3.658381 5.260065 1.446082 2.466717 3.814664 2.528729 4.293363 3.777839 0.000000 2.479799 6.476299 2.434954 6.592068 2.462710 2.836769 4.929767 3.776681 5.105624 4.244633 1.378067 0.000000 1.475953 6.201206 1.241942 7.203144 2.911700 2.506212 5.174585 4.325521 4.933084 3.764701 2.486565 1.460054 0.000000 5.701550 2.817740 7.818271 1.263948 3.816915 4.311022 1.484377 2.503081 2.550852 3.842800 5.031604 6.257692 6.625651 0.000000 5.090841 1.470938 7.321318 5.550399 5.155745 4.280400 3.753238 4.908776 2.457877 2.872610 6.556266 7.117050 6.547883 4.287344 0.000000 4.638220 4.541348 6.244125 2.525489 2.189746 3.445410 2.146066 1.096756 3.433901 3.935655 2.801475 4.170440 5.004115 2.668424 5.860785 0.000000 2.569301 2.781700 4.740721 5.876036 3.456528 2.153449 3.485817 3.930589 2.203726 1.092041 4.620151 4.836663 4.045051 4.750240 2.587868 5.027170 0.000000 3.927916 6.305146 4.571403 5.119721 2.193462 3.455894 4.176881 2.774712 4.947975 4.668771 1.096019 2.147258 3.477427 5.159877 7.327122 2.598767 5.590896 0.000000 3.455790 7.559263 2.702838 7.409720 3.467139 3.928573 5.924984 4.689671 6.183148 5.335771 2.166917 1.092589 2.167867 7.192086 8.208371 4.913296 5.899067 2.507702 0.000000 6.264592 2.410006 8.485695 2.069711 4.671923 4.903534 2.207242 3.472282 2.727624 4.135058 5.980724 7.134626 7.340946 1.111327 3.788143 3.765821 4.863791 6.202845 8.116623 0.000000 6.188621 2.049952 8.418858 5.884429 6.127865 5.342402 4.445548 5.721791 3.323890 3.940995 7.552112 8.177110 7.642998 4.657889 1.098818 6.591029 3.681847 8.266583 9.269607 3.921593 0.000000 4.853272 2.131536 6.994584 6.053301 5.207069 4.207045 4.120915 5.136210 2.781137 2.861742 6.543538 6.983054 6.306181 4.809236 1.105740 6.129676 2.384625 7.375056 8.058659 4.414330 1.805696 0.000000 4.851707 2.132506 6.993591 6.053381 5.206423 4.205895 4.120535 5.135802 2.780753 2.860635 6.543118 6.982486 6.305111 4.808967 1.105674 6.129501 2.383285 7.374869 8.058306 4.413759 1.805343 1.812901 0.000000 C11H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,11,12,8,10,14,5,7,9,6,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:23OOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s1s5;;s5s7;s2s7;s6s9;s5;s11;s1s3s12;s4s7;s2;s8;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0430226 0.3842410 0.2813153 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= 5671 NPrTT= 29742 LenC2= 5167 LenP2D= 17785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.46D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -723.702900189862 -722.973508764314 0.729391425548 -723.516477975141 -0.542969210826 -723.885752484967 -0.369274509826 -723.919536654443 -0.033784169476 -723.949620987035 -0.030084332593 -723.954129738469 -0.004508751434 -723.955300585006 -0.001170846537 -723.955349010958 -0.000048425952 -723.955364513408 -0.000015502450 -723.955466376317 -0.000101862909 -723.955464672021 0.000001704296 -723.955466891936 -0.000002219914 -723.955466866744 0.000000025192 -723.955466914579 -0.000000047835 -723.955466920253 -0.000000005674 -723.955466920427 -0.000000000174 -723.955466920480 -0.000000000053 -723.955466920492 -0.000000000013 -723.955466920 19 7.206522025922e+02 -3.511656461545e+03 1.156951878600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503099. IVT= 103860 IEndB= 103860 NGot= 2818572288 MDV= 2722397838 LenX= 2722397838 LenY= 2722369841 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406231. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.32D-15 1.39D-09 XBig12= 9.94D+02 2.62D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.32D-15 1.39D-09 XBig12= 2.40D+02 2.73D+00. 69 vectors produced by pass 2 Test12= 8.32D-15 1.39D-09 XBig12= 1.04D+00 1.60D-01. 69 vectors produced by pass 3 Test12= 8.32D-15 1.39D-09 XBig12= 8.85D-04 2.71D-03. 62 vectors produced by pass 4 Test12= 8.32D-15 1.39D-09 XBig12= 4.00D-07 5.38D-05. 13 vectors produced by pass 5 Test12= 8.32D-15 1.39D-09 XBig12= 3.42D-11 6.87D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.39D-09 XBig12= 2.89D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.895 -4.791 149.148 -0.015 -0.014 55.440 562.087 -59.900 321.765 -0.014 -0.044 82.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT741.400S Tue Sep 5 14:45:34 2017 -18.83727 -18.83240 -18.77363 -18.76690 -10.04637 -10.01185 -10.01170 -9.99012 -9.97904 -9.95855 -9.95324 -9.94587 -9.94403 -9.94197 -9.94091 -1.02776 -1.01011 -0.96417 -0.95565 -0.82013 -0.77419 -0.73110 -0.71471 -0.67294 -0.62938 -0.60825 -0.59179 -0.55206 -0.52764 -0.50064 -0.47837 -0.47386 -0.44630 -0.43690 -0.43070 -0.42760 -0.41818 -0.40072 -0.38728 -0.38566 -0.38287 -0.36953 -0.35711 -0.35047 -0.33373 -0.32407 -0.32224 -0.31673 -0.27368 -0.24646 -0.24585 -0.22294 -0.21127 -0.11888 -0.11008 -0.05253 -0.03185 0.00952 0.02863 0.03847 0.06674 0.08693 0.09365 0.09615 0.11835 0.11993 0.12395 0.14163 0.14402 0.15127 0.15774 0.16913 0.18386 0.19401 0.20290 0.21055 0.22832 0.22879 0.24554 0.25609 0.25731 0.25913 0.27443 0.28272 0.28547 0.28818 0.29715 0.30189 0.32996 0.33913 0.34237 0.35001 0.35780 0.36645 0.36990 0.37738 0.38977 0.39144 0.40398 0.40966 0.41319 0.42337 0.45596 0.46772 0.47850 0.48913 0.50251 0.51644 0.53310 0.55377 0.56785 0.60266 0.61231 0.64200 0.65464 0.69999 0.70312 0.72724 0.73595 0.74364 0.75472 0.77038 0.78059 0.80872 0.82854 0.83675 0.85057 0.88590 0.90526 0.91708 0.93641 0.95240 0.96584 1.01374 1.02770 1.03579 1.04463 1.07299 1.08577 1.14127 1.14579 1.16239 1.22823 1.25990 1.32552 1.35895 1.38793 1.63701 1.66206 1.71334 1.78194 22.21595 22.40794 22.46821 22.48321 22.50043 22.54651 22.58366 22.64887 22.69376 22.70651 22.75936 41.48547 41.51587 41.53729 41.53803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C H H H H H H H H -0.246825 -0.256902 -0.182570 -0.215891 0.421049 0.176172 0.242702 -0.538260 0.246200 -0.491362 -0.253045 -0.302381 0.121466 -0.211846 -0.532129 0.286999 0.282728 0.256094 0.257032 0.215783 0.255528 0.234743 0.234716 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 O O O O C C C C C C C C C C C -0.246825 -0.256902 -0.182570 -0.215891 0.421049 0.176172 0.242702 -0.251261 0.246200 -0.208634 0.003050 -0.045349 0.121466 0.003937 0.192858 0.00000 7.82448080e-01 7.26754715e-01 -1.91923776e-04 2.40894592e+02 -4.79065430e+00 1.49148005e+02 -1.51812283e-02 -1.40897651e-02 5.54395841e+01 -9.7320 0.0006 0.0009 0.0010 4.1534 7.6070 65.4687 81.5926 114.7672 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.4684 81.5793 114.7625 157.5595 159.6556 172.0684 179.3717 209.7483 269.9542 287.6397 338.1517 345.3016 432.3668 435.1129 453.4444 466.5631 467.7298 571.5344 621.2268 646.3753 647.5050 700.6976 711.8533 751.3159 756.8597 832.3660 833.0315 864.6554 874.3218 938.2271 971.9358 988.2872 1002.3398 1032.3603 1105.9800 1111.5731 1149.4369 1160.6151 1189.1262 1226.5570 1257.7099 1286.1567 1364.0184 1371.8219 1414.8499 1428.6248 1440.0042 1469.6117 1469.8725 1492.0986 1547.2686 1579.5277 1606.8784 1633.8208 1698.9982 2970.1352 2977.8998 3074.4371 3138.2410 3141.1418 3142.0515 3186.9059 3190.1687 8.6708 3.9370 5.6650 4.8384 7.3836 4.3642 2.7497 1.3984 2.7191 7.3083 4.4475 6.4325 6.4485 4.0045 7.4313 2.8926 7.4444 6.5164 6.4967 4.3839 6.2014 5.3025 8.5018 7.1692 2.7968 1.5149 5.7450 1.7951 4.2998 1.3959 6.8160 1.3937 1.7206 3.3667 3.9022 1.2579 2.0429 1.4320 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