Gaussian 09 GINC-KIMIK2033 CBGUSER 000144751 EM64L-G09RevD.01 22-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 120.107 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,3,4,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3CCCCC3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29939.inp" -scrdir="/scratch/" chk=000144751.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 000144751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 2 3 6 4 7 5 8 5 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.4689 1.349 1.49 1.349 1.4899 1.461 1.4881 1.4608 1.488 1.3396 1.0931 1.095 1.0951 1.0949 1.0932 1.0949 1.0951 1.095 1.0931 1.095 1.0951 1.0931 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 1 11 11 12 2 2 2 14 14 15 3 3 3 17 17 18 4 4 4 20 20 21 5 5 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 3 6 6 4 7 7 5 8 8 5 9 9 4 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 24 109.3951 121.8667 128.7382 109.3835 121.8619 128.7546 106.5799 129.7013 123.7188 106.5914 129.6931 123.7154 108.0502 125.9714 125.9784 112.4975 110.5768 110.5718 107.2832 107.2757 108.466 110.5748 112.4883 110.5761 107.276 108.4803 107.2762 110.5628 110.5696 112.4579 108.4761 107.3026 107.3053 110.5657 110.5725 112.4552 108.4794 107.2999 107.3015 121.7931 121.789 116.418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 2 2 6 6 2 2 2 3 3 3 1 1 7 7 1 1 1 4 4 4 1 1 8 8 1 1 1 5 5 5 2 2 9 9 2 2 2 5 5 5 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 2 2 2 2 3 3 3 3 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 10 10 10 10 4 7 4 7 5 8 5 8 11 12 13 11 12 13 5 9 5 9 14 15 16 14 15 16 4 10 4 10 17 18 19 17 18 19 3 10 3 10 20 21 22 20 21 22 23 24 23 24 0.009 179.9819 -179.9729 0.0 -0.015 -179.988 179.9652 -0.0077 179.996 60.0646 -60.0855 0.0179 -119.9135 119.9364 0.0013 -179.988 -179.9691 0.0416 -60.0586 -179.9733 60.1109 119.9085 -0.0062 -119.922 0.0159 -179.9742 179.9908 0.0008 -119.9462 119.9015 -0.0264 60.085 -60.0673 -179.9952 -0.0104 179.9797 179.9797 -0.0302 -119.9033 119.9366 0.0133 60.109 -60.0511 -179.9744 179.9874 -0.0018 -0.0009 -179.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3814 LenP2D= 13598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.55D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00899 0.00900 0.00924 0.00924 0.01370 0.01399 0.01464 0.01479 0.01729 0.02027 0.02196 0.02888 0.02888 0.06627 0.07135 0.07136 0.07195 0.07195 0.07211 0.07224 0.07267 0.14835 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16043 0.16547 0.24692 0.25000 0.25000 0.25000 0.25000 0.25015 0.25919 0.33150 0.33457 0.33628 0.33665 0.33916 0.34155 0.34230 0.34233 0.34236 0.34238 0.34242 0.34247 0.34250 0.34449 0.34454 0.34457 0.35177 0.35386 0.35660 0.35958 0.36900 0.50979 0.55899 0.59710 RFO step: Lambda=-1.88914884D-06. 1 2 0.00066541 0.00000045 0.00000044 0.00000012 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 A39 A40 A41 A42 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 2.84717 2.60931 2.84656 2.60932 2.84655 2.82395 2.84793 2.82388 2.84795 2.58008 2.08527 2.09360 2.09360 2.09359 2.08528 2.09360 2.09358 2.09358 2.08566 2.09359 2.09358 2.08566 2.07167 2.07167 1.90432 2.14042 2.23844 1.90431 2.14040 2.23848 1.86966 2.25325 2.16027 1.86969 2.25321 2.16029 1.87679 2.20317 2.20322 1.95433 1.94368 1.94370 1.87854 1.87852 1.86074 1.94367 1.95434 1.94370 1.87851 1.86077 1.87852 1.94877 1.94877 1.94778 1.86648 1.87379 1.87380 1.94879 1.94875 1.94778 1.86648 1.87379 1.87380 2.12439 2.12438 2.03442 0.00001 3.14157 -3.14156 0.00000 -0.00002 -3.14156 3.14155 0.00001 -3.14152 1.03733 -1.03718 0.00010 -2.10424 2.10444 0.00001 -3.14149 -3.14156 0.00013 -1.03719 -3.14149 1.03736 2.10437 0.00007 -2.10427 0.00003 -3.14148 3.14157 0.00006 -2.09744 2.09712 -0.00017 1.04421 -1.04441 3.14148 -0.00002 3.14149 3.14148 -0.00019 -2.09705 2.09750 0.00023 1.04465 -1.04398 -3.14125 3.14154 -0.00007 0.00004 -3.14157 -0.00013 0.00002 -0.00004 0.00002 -0.00004 -0.00022 -0.00010 -0.00021 -0.00010 0.00004 -0.00021 0.00009 0.00009 0.00009 -0.00021 0.00009 0.00003 0.00003 -0.00013 0.00003 0.00004 -0.00013 -0.00008 -0.00008 -0.00008 -0.00002 0.00010 -0.00008 -0.00001 0.00009 0.00013 -0.00014 0.00001 0.00013 -0.00014 0.00001 -0.00010 0.00005 0.00005 0.00002 0.00010 0.00009 0.00000 0.00000 -0.00023 0.00010 0.00002 0.00010 0.00000 -0.00023 0.00000 0.00007 0.00007 -0.00002 -0.00014 0.00001 0.00001 0.00007 0.00007 -0.00002 -0.00014 0.00001 0.00001 -0.00011 -0.00011 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00027 -0.00035 -0.00028 -0.00035 -0.00013 -0.00017 -0.00013 -0.00017 -0.00031 0.00006 0.00017 0.00017 0.00017 0.00006 0.00017 0.00014 0.00014 0.00014 0.00014 0.00014 0.00013 0.00005 0.00005 0.00004 0.00016 -0.00020 0.00004 0.00016 -0.00021 -0.00013 -0.00014 0.00027 -0.00013 -0.00014 0.00027 0.00018 -0.00009 -0.00009 -0.00026 -0.00002 -0.00002 0.00038 0.00038 -0.00044 -0.00002 -0.00026 -0.00002 0.00038 -0.00045 0.00038 0.00004 0.00003 -0.00028 -0.00028 0.00025 0.00025 0.00003 0.00003 -0.00027 -0.00028 0.00025 0.00025 -0.00024 -0.00024 0.00048 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00028 0.00030 -0.00001 -0.00030 0.00029 0.00000 0.00000 -0.00001 -0.00002 0.00028 -0.00002 -0.00031 0.00030 0.00001 -0.00029 0.00000 -0.00001 0.00001 0.00000 -0.00015 0.00016 0.00001 -0.00016 0.00015 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00016 0.00016 0.00000 -0.00017 0.00015 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00036 0.00024 0.00008 0.00024 0.00009 -0.00057 -0.00021 -0.00054 -0.00022 0.00028 -0.00068 0.00019 0.00019 0.00020 -0.00069 0.00019 0.00003 0.00004 -0.00048 0.00004 0.00004 -0.00048 -0.00025 -0.00025 -0.00034 -0.00018 0.00052 -0.00033 -0.00017 0.00050 0.00064 -0.00053 -0.00011 0.00062 -0.00051 -0.00011 -0.00059 0.00030 0.00028 0.00070 0.00046 0.00044 0.00019 0.00021 -0.00215 0.00047 0.00070 0.00044 0.00021 -0.00217 0.00021 0.00034 0.00035 0.00024 -0.00122 0.00012 0.00011 0.00033 0.00035 0.00024 -0.00122 0.00012 0.00011 -0.00063 -0.00062 0.00124 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00106 0.00105 -0.00001 -0.00106 0.00105 -0.00003 -0.00008 -0.00003 -0.00008 0.00105 -0.00003 -0.00109 0.00105 -0.00003 -0.00109 -0.00003 -0.00007 -0.00001 -0.00004 -0.00052 0.00057 0.00003 -0.00055 0.00054 0.00000 0.00004 0.00007 0.00009 0.00012 -0.00055 0.00054 -0.00001 -0.00062 0.00048 -0.00008 0.00002 0.00005 -0.00002 0.00001 -0.00030 -0.00003 -0.00027 -0.00004 -0.00026 -0.00071 -0.00038 -0.00066 -0.00039 -0.00003 -0.00062 0.00037 0.00036 0.00037 -0.00063 0.00037 0.00018 0.00018 -0.00034 0.00018 0.00018 -0.00035 -0.00020 -0.00020 -0.00030 -0.00002 0.00032 -0.00029 -0.00001 0.00030 0.00051 -0.00068 0.00016 0.00049 -0.00065 0.00016 -0.00041 0.00022 0.00019 0.00044 0.00044 0.00042 0.00057 0.00059 -0.00259 0.00045 0.00044 0.00042 0.00059 -0.00262 0.00059 0.00037 0.00038 -0.00004 -0.00150 0.00037 0.00036 0.00037 0.00038 -0.00003 -0.00151 0.00037 0.00037 -0.00087 -0.00086 0.00173 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00134 0.00136 -0.00002 -0.00136 0.00134 -0.00002 -0.00009 -0.00004 -0.00010 0.00133 -0.00004 -0.00140 0.00135 -0.00002 -0.00138 -0.00003 -0.00008 0.00001 -0.00004 -0.00067 0.00073 0.00004 -0.00071 0.00068 -0.00001 0.00003 0.00008 0.00009 0.00014 -0.00071 0.00070 -0.00001 -0.00079 0.00062 -0.00009 0.00003 0.00005 -0.00003 0.00000 2.84688 2.60928 2.84629 2.60929 2.84629 2.82324 2.84755 2.82322 2.84756 2.58005 2.08466 2.09396 2.09396 2.09396 2.08466 2.09396 2.09376 2.09376 2.08532 2.09377 2.09376 2.08532 2.07147 2.07147 1.90402 2.14040 2.23876 1.90402 2.14039 2.23877 1.87018 2.25257 2.16044 1.87018 2.25256 2.16044 1.87638 2.20339 2.20341 1.95477 1.94412 1.94412 1.87911 1.87911 1.85814 1.94411 1.95478 1.94412 1.87910 1.85815 1.87911 1.94914 1.94915 1.94774 1.86498 1.87416 1.87416 1.94916 1.94913 1.94774 1.86498 1.87416 1.87416 2.12352 2.12352 2.03614 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14158 3.14158 0.00000 -3.14152 1.03598 -1.03582 0.00008 -2.10560 2.10578 -0.00001 -3.14158 3.14159 0.00003 -1.03585 -3.14154 1.03595 2.10573 0.00004 -2.10565 -0.00001 -3.14156 3.14158 0.00002 -2.09811 2.09785 -0.00013 1.04350 -1.04373 3.14148 0.00001 3.14157 3.14158 -0.00005 -2.09777 2.09820 0.00022 1.04386 -1.04336 -3.14133 3.14157 -0.00002 0.00002 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000083 0.001831 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.559188e-06 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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 2 3 6 4 7 5 8 5 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.5067 1.3808 1.5063 1.3808 1.5063 1.4944 1.5071 1.4943 1.5071 1.3653 1.1035 1.1079 1.1079 1.1079 1.1035 1.1079 1.1079 1.1079 1.1037 1.1079 1.1079 1.1037 1.0963 1.0963 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001 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 A39 A40 A41 A42 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 1 11 11 12 2 2 2 14 14 15 3 3 3 17 17 18 4 4 4 20 20 21 5 5 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 3 6 6 4 7 7 5 8 8 5 9 9 4 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 24 109.1097 122.6369 128.2534 109.1088 122.6359 128.2553 107.1239 129.1016 123.7745 107.1252 129.0995 123.7753 107.5324 126.2325 126.2352 111.975 111.3646 111.3657 107.6321 107.6314 106.6124 111.364 111.9752 111.3661 107.6309 106.6141 107.6311 111.6563 111.6561 111.5996 106.9413 107.3603 107.361 111.6574 111.6552 111.5993 106.9416 107.3604 107.3606 121.7188 121.7177 116.5634 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 3 6 6 2 2 6 6 2 2 2 3 3 3 1 1 7 7 1 1 1 4 4 4 1 1 8 8 1 1 1 5 5 5 2 2 9 9 2 2 2 5 5 5 3 3 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 2 2 2 2 3 3 3 3 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 10 10 10 4 7 4 7 5 8 5 8 11 12 13 11 12 13 5 9 5 9 14 15 16 14 15 16 4 10 4 10 17 18 19 17 18 19 3 10 3 10 20 21 22 20 21 22 23 24 23 0.0005 -180.001 -179.9983 0.0001 -0.0012 -179.9983 179.9975 0.0005 -179.9957 59.4345 -59.4261 0.0057 -120.5641 120.5753 0.0005 -179.9941 180.0021 0.0076 -59.4264 -179.9943 59.4361 120.5717 0.0038 -120.5658 0.0015 -179.9938 179.9987 0.0034 -120.1746 120.1562 -0.0096 59.8288 -59.8404 179.9938 -0.0012 179.9941 179.9937 -0.0109 -120.1523 120.178 0.0135 59.854 -59.8158 -179.9803 179.9969 -0.0042 0.0024 -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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 0 120.107 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121 122 123 124 125 126 127 128 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|24 H 1S|2S 1.17435 0.81383 0.75465 0.37966 0.90042 0.92873 0.77741 -0.05285 -0.04227 0.22461 1.17435 0.81383 0.75466 0.37957 0.90043 0.92875 0.77739 -0.05268 -0.04221 0.22460 1.17426 0.81386 0.74715 0.35920 0.89284 0.92314 0.81601 -0.07606 0.06694 0.22851 1.17426 0.81386 0.74715 0.35915 0.89289 0.92316 0.81603 -0.07611 0.06692 0.22849 1.17440 0.81379 0.76777 0.35371 0.91581 0.94969 0.74778 -0.25406 -0.08999 0.20102 1.17414 0.81429 0.72398 0.70383 0.92672 0.90790 0.92442 0.22296 0.19401 0.21635 1.17413 0.81429 0.72399 0.70374 0.92673 0.90792 0.92449 0.22295 0.19395 0.21633 1.17414 0.81430 0.72327 0.70211 0.89657 0.93294 0.92795 0.17925 0.25215 0.21538 1.17414 0.81430 0.72327 0.70210 0.89658 0.93295 0.92796 0.17925 0.25216 0.21539 1.17437 0.81406 0.74999 0.66793 0.95522 0.95934 0.72242 0.29913 0.14361 0.28230 0.51585 0.25740 0.51286 0.25941 0.51284 0.25947 0.51288 0.25936 0.51582 0.25746 0.51288 0.25936 0.51320 0.25703 0.51322 0.25698 0.51578 0.25616 0.51323 0.25698 0.51321 0.25700 0.51578 0.25617 0.51918 0.24538 0.51916 0.24543 0.0001 0.2221 -0.0012 0.2221 -57.7495 -56.5419 -63.9452 0.0006 0.0002 0.0008 1.6627 2.8703 -4.5330 0.0006 0.0002 0.0008 0.0006 -10.1870 0.0020 0.0033 -3.1947 0.0006 0.0022 1.5949 -0.0037 0.0004 -1046.6248 -983.0186 -94.8600 0.0003 -0.0084 0.0074 0.0284 -0.0061 -0.0016 -336.9978 -194.2923 -180.4571 0.0066 -0.0012 0.0027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,8,9,6,7,5,3,4,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3CCCCC3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.506658 0.000000 1.380789 2.353452 0.000000 2.353444 1.380794 2.410720 0.000000 2.314046 2.314039 1.494368 1.494331 0.000000 1.506334 2.643301 2.598299 3.781557 3.794567 0.000000 2.643283 1.506328 3.781550 2.598319 3.794557 3.131405 0.000000 2.608198 3.834378 1.507062 3.861495 2.647334 3.263949 5.203079 0.000000 3.834370 2.608185 3.861512 1.507068 2.647317 5.203083 3.263950 5.243232 0.000000 3.632283 3.632290 2.551297 2.551294 1.365321 5.069631 5.069643 3.142822 3.142860 0.000000 2.175020 3.566011 2.774831 4.525175 4.195343 1.103480 4.220775 2.884418 6.009194 5.324075 0.000000 2.170801 2.958871 3.319990 4.182174 4.385172 1.107884 3.103102 4.025074 5.501775 5.677380 1.784851 0.000000 2.170816 2.958833 3.320061 4.182180 4.385236 1.107887 3.103004 4.025197 5.501729 5.677499 1.784845 1.776695 0.000000 2.958783 2.170785 4.182122 3.320034 4.385165 3.102979 1.107881 5.501689 4.025178 5.677402 4.172021 2.682966 3.217789 0.000000 3.566006 2.175022 4.525187 2.774869 4.195345 4.220783 1.103485 6.009204 2.884433 5.324112 5.300273 4.172108 4.172058 1.784838 0.000000 2.958880 2.170812 4.182200 3.320030 4.385207 3.103134 1.107883 5.501797 4.025067 5.677470 4.172141 3.218087 2.683022 1.776708 1.784842 0.000000 3.329213 4.428098 2.175074 4.286059 2.976870 4.023192 5.822626 1.107877 5.558094 3.165622 3.625905 4.918173 4.585472 6.274396 6.567770 6.017158 0.000000 3.329118 4.428042 2.175071 4.286078 2.976942 4.023013 5.822527 1.107875 5.558179 3.165727 3.625746 4.585100 4.918128 6.016915 6.567671 6.274406 1.780472 0.000000 2.784577 4.226265 2.171162 4.570149 3.560269 2.884447 5.415448 1.103683 6.032611 4.218816 2.175910 3.628828 3.628886 5.582737 6.347566 5.582821 1.781907 1.781914 0.000000 4.428092 3.329107 4.286207 2.175095 2.977044 5.822575 4.022950 5.558292 1.107878 3.165922 6.567754 6.017003 6.274369 4.585151 3.625602 4.917970 5.931527 5.658074 6.413495 0.000000 4.428047 3.329206 4.285989 2.175064 2.976759 5.822597 4.023252 5.558005 1.107873 3.165537 6.567680 6.274459 6.017100 4.918305 3.626065 4.585387 5.657679 5.931298 6.413224 1.780475 0.000000 4.226235 2.784544 4.570148 2.171166 3.560243 5.415432 2.884427 6.032598 1.103685 4.218849 6.347539 5.582858 5.582672 3.628985 2.175903 3.628666 6.413266 6.413409 6.708495 1.781910 1.781909 0.000000 4.460544 4.133582 3.542759 2.838131 2.154018 5.948241 5.435205 4.238723 2.861488 1.096281 6.309782 6.497141 6.497259 6.099942 5.470693 6.099998 4.216104 4.216200 5.310915 2.687954 2.687569 3.961619 0.000000 4.133531 4.460519 2.838085 3.542736 2.154006 5.435137 5.948217 2.861391 4.238758 1.096280 5.470596 6.099847 6.099992 6.497116 6.309793 6.497203 2.687580 2.687725 3.961519 4.216423 4.216007 5.310942 1.865087 0.000000 1.4992243 1.4166075 0.7420105 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3810 LenP2D= 13506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.58D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -388.613603872982 -388.712458762493 -0.098854889511 -388.863600787733 -0.151142025240 -388.856952053235 0.006648734498 -388.874015536253 -0.017063483018 -388.875295208580 -0.001279672328 -388.875335760611 -0.000040552031 -388.875337848407 -0.000002087795 -388.875607778209 -0.000269929802 -388.875607991877 -0.000000213668 -388.875607993458 -0.000000001581 -388.875608009254 -0.000000015797 -388.875608011073 -0.000000001819 -388.875608011150 -0.000000000077 -388.875608011210 -0.000000000060 -388.875608011214 -0.000000000004 -388.875608011 16 3.875200867830e+02 -1.933235089037e+03 6.413164894523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.24108815e-05 8.73700103e-02 -4.55360698e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009460505 0.024488282 -0.000011568 0.009360988 0.024399410 -0.000033895 -0.016363010 -0.011907236 -0.000026588 0.016485607 -0.011814910 0.000026405 -0.000099843 -0.003101774 0.000031213 -0.004045442 -0.002065228 0.000063341 0.004175818 -0.002135021 0.000028798 -0.001387515 0.001242175 0.000044420 0.001411483 0.001269906 0.000008655 -0.000029407 -0.022140564 -0.000012828 -0.006605297 -0.001739171 -0.000005918 0.001857528 0.007024959 -0.004649324 0.001850519 0.007013797 0.004609681 -0.001878683 0.007060257 -0.004674485 0.006571691 -0.001722274 -0.000001182 -0.001872938 0.007061459 0.004665845 -0.003420909 -0.006241221 0.004886683 -0.003421137 -0.006258209 -0.004922762 -0.003910555 0.005413222 -0.000000173 0.003430647 -0.006274386 -0.004930878 0.003410997 -0.006247933 0.004897600 0.003906355 0.005411072 0.000004872 0.006233300 -0.004376960 0.000000127 -0.006199692 -0.004359651 0.000001961 0.024488282 0.007108659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -388.883379686640 -388.883397344227 -0.000017657588 -388.883396699420 0.000000644807 -388.883399126945 -0.000002427525 -388.883566302806 -0.000167175861 -388.883566489803 -0.000000186996 -388.883566345941 0.000000143862 -388.883566547570 -0.000000201629 -388.883566551957 -0.000000004387 -388.883566552094 -0.000000000136 -388.883566552147 -0.000000000054 -388.883566552138 0.000000000009 -388.883566552 12 3.867474189392e+02 -1.914199937750e+03 6.322583930822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|24 H 1S|2S 1.17442 0.81391 0.75291 0.42303 0.88284 0.91452 0.76891 -0.04577 -0.05712 0.23141 1.17442 0.81391 0.75291 0.42302 0.88285 0.91452 0.76891 -0.04574 -0.05712 0.23141 1.17434 0.81392 0.74563 0.40890 0.87916 0.90527 0.80668 -0.08492 0.04115 0.23529 1.17434 0.81392 0.74563 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0.226051 0.226046 0.226050 0.223701 0.226052 0.227351 0.227356 0.223869 0.227353 0.227352 0.223869 0.229112 0.229112 0.00000 -9.79523696e-06 1.03205809e-01 -3.33839447e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.2623 -0.0001 0.2623 -57.3346 -55.9281 -64.7685 0.0000 0.0002 -0.0001 2.0092 3.4157 -5.4248 0.0000 0.0002 -0.0001 0.0041 -8.9266 0.0193 0.0015 -3.8146 0.0062 0.0012 1.7965 0.0058 0.0004 -1085.4966 -1006.6373 -97.0196 -0.0048 -0.0086 -0.0037 0.0100 -0.0064 0.0054 -346.4399 -202.8214 -187.6843 0.0053 -0.0015 -0.0018 0 -388.8835666 5.507E-9 1.622E-4 1.4937634,2.539457,-4.0332204,0.0000361,0.0001133,-0.0000485 C01 [X(C10H14)] -0.0000098 0.1032058 -0.0000334 @ -0.000079565 0.000098652 0.000000503 0.000071299 0.000094362 -0.000000730 0.000315896 -0.000208993 -0.000000968 -0.000294803 -0.000197234 0.000005406 -0.000014501 0.000142245 -0.000004338 -0.000314794 -0.000471425 0.000002190 0.000323504 -0.000476015 0.000000328 0.000062932 0.000387330 0.000002191 -0.000064666 0.000387767 -0.000003634 0.000001334 -0.000395426 0.000003715 0.000202913 0.000045577 -0.000000899 0.000079130 0.000204552 0.000052192 0.000080359 0.000202571 -0.000053770 -0.000080589 0.000206729 0.000052727 -0.000205440 0.000045220 0.000000287 -0.000082010 0.000205173 -0.000052896 -0.000038528 -0.000112099 -0.000046191 -0.000039698 -0.000112675 0.000044923 0.000096503 -0.000088226 -0.000000823 0.000038117 -0.000112892 0.000046149 0.000039544 -0.000113065 -0.000045128 -0.000097190 -0.000088878 -0.000000393 0.000021067 0.000178712 -0.000000034 -0.000020812 0.000178039 -0.000000806 120.107 AuxInfo=1/0/N:10,8,9,6,7,5,3,4,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3CCCCC3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000144751 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,3,4,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3CCCCC3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30289.inp" -scrdir="/scratch/" chk=000144751-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 000144751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000475 0.000162 0.002274 0.000962 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.005709e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 506.3105295483 128 296 128 37 37 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 24 24 24 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 0 120.107 AuxInfo=1/0/N:10,8,9,6,7,5,3,4,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3CCCCC3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.506659 0.000000 1.380789 2.353452 0.000000 2.353444 1.380794 2.410720 0.000000 2.314046 2.314039 1.494368 1.494332 0.000000 1.506334 2.643302 2.598299 3.781558 3.794568 0.000000 2.643283 1.506328 3.781550 2.598318 3.794557 3.131406 0.000000 2.608198 3.834379 1.507062 3.861496 2.647334 3.263950 5.203079 0.000000 3.834370 2.608185 3.861511 1.507068 2.647317 5.203083 3.263949 5.243232 0.000000 3.632284 3.632290 2.551297 2.551295 1.365321 5.069632 5.069643 3.142822 3.142860 0.000000 2.175020 3.566012 2.774831 4.525175 4.195343 1.103479 4.220776 2.884419 6.009194 5.324076 0.000000 2.170801 2.958871 3.319990 4.182175 4.385172 1.107885 3.103102 4.025075 5.501775 5.677380 1.784851 0.000000 2.170815 2.958833 3.320060 4.182180 4.385236 1.107887 3.103004 4.025197 5.501728 5.677498 1.784845 1.776695 0.000000 2.958783 2.170785 4.182121 3.320035 4.385165 3.102979 1.107881 5.501689 4.025178 5.677403 4.172021 2.682966 3.217788 0.000000 3.566006 2.175022 4.525187 2.774869 4.195345 4.220783 1.103485 6.009204 2.884433 5.324113 5.300273 4.172109 4.172057 1.784839 0.000000 2.958879 2.170812 4.182199 3.320029 4.385206 3.103134 1.107883 5.501797 4.025067 5.677470 4.172140 3.218087 2.683021 1.776708 1.784842 0.000000 3.329213 4.428099 2.175074 4.286060 2.976870 4.023192 5.822626 1.107877 5.558094 3.165622 3.625905 4.918174 4.585472 6.274396 6.567770 6.017157 0.000000 3.329118 4.428041 2.175071 4.286078 2.976941 4.023013 5.822526 1.107875 5.558179 3.165727 3.625747 4.585101 4.918127 6.016915 6.567671 6.274405 1.780472 0.000000 2.784577 4.226265 2.171162 4.570149 3.560269 2.884446 5.415448 1.103684 6.032610 4.218816 2.175910 3.628828 3.628886 5.582736 6.347566 5.582820 1.781907 1.781914 0.000000 4.428092 3.329107 4.286207 2.175095 2.977044 5.822576 4.022950 5.558292 1.107879 3.165922 6.567755 6.017003 6.274369 4.585152 3.625603 4.917970 5.931527 5.658073 6.413495 0.000000 4.428048 3.329207 4.285989 2.175064 2.976760 5.822598 4.023252 5.558006 1.107873 3.165537 6.567681 6.274460 6.017100 4.918306 3.626066 4.585387 5.657680 5.931298 6.413224 1.780475 0.000000 4.226236 2.784544 4.570148 2.171166 3.560244 5.415433 2.884427 6.032598 1.103685 4.218850 6.347539 5.582859 5.582671 3.628986 2.175903 3.628666 6.413266 6.413409 6.708495 1.781911 1.781909 0.000000 4.460544 4.133581 3.542759 2.838131 2.154018 5.948241 5.435204 4.238723 2.861487 1.096281 6.309782 6.497141 6.497258 6.099942 5.470693 6.099997 4.216104 4.216199 5.310915 2.687953 2.687568 3.961619 0.000000 4.133531 4.460519 2.838084 3.542736 2.154006 5.435137 5.948217 2.861390 4.238758 1.096280 5.470596 6.099847 6.099991 6.497116 6.309793 6.497202 2.687579 2.687724 3.961519 4.216423 4.216007 5.310942 1.865088 0.000000 C10H14 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 0 120.107 AuxInfo=1/0/N:10,8,9,6,7,5,3,4,1,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3CCCCC3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4992240 1.4166074 0.7420104 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= 3916 NPrTT= 19558 LenC2= 3810 LenP2D= 13506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.58D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -388.644387874340 -388.735260486723 -0.090872612383 -388.877746814923 -0.142486328200 -388.870087990308 0.007658824615 -388.881726842780 -0.011638852472 -388.883360561956 -0.001633719177 -388.883396906939 -0.000036344983 -388.883399352226 -0.000002445286 -388.883566290576 -0.000166938350 -388.883566509123 -0.000000218547 -388.883566513245 -0.000000004122 -388.883566534065 -0.000000020821 -388.883566552519 -0.000000018454 -388.883566552740 -0.000000000221 -388.883566552769 -0.000000000029 -388.883566552772 -0.000000000003 -388.883566553 16 3.867474169928e+02 -1.914199878000e+03 6.322583649063e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35176097. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.49D-15 1.33D-09 XBig12= 4.77D+02 1.91D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.49D-15 1.33D-09 XBig12= 1.63D+02 3.08D+00. 72 vectors produced by pass 2 Test12= 4.49D-15 1.33D-09 XBig12= 4.98D-01 1.15D-01. 72 vectors produced by pass 3 Test12= 4.49D-15 1.33D-09 XBig12= 1.01D-04 2.41D-03. 34 vectors produced by pass 4 Test12= 4.49D-15 1.33D-09 XBig12= 1.01D-08 1.72D-05. 3 vectors produced by pass 5 Test12= 4.49D-15 1.33D-09 XBig12= 1.15D-12 1.41D-07. 1 vectors produced by pass 6 Test12= 4.49D-15 1.33D-09 XBig12= 7.15D-16 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 326 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.970 -0.002 153.580 0.000 0.000 62.691 176.949 -0.008 352.148 0.001 0.004 100.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT754.700S 2017-07-22T00:39:15.000+02:00 -9.90460 -9.89814 -9.89516 -9.89505 -9.88831 -9.88829 -9.88662 -9.88661 -9.88450 -9.88450 -0.78181 -0.69267 -0.69089 -0.63961 -0.63883 -0.62643 -0.54953 -0.52103 -0.45100 -0.44923 -0.40736 -0.38165 -0.37955 -0.37612 -0.35839 -0.35650 -0.35425 -0.34644 -0.34075 -0.32772 -0.32395 -0.31178 -0.28430 -0.28287 -0.27620 -0.20916 -0.16058 -0.07940 0.05070 0.06741 0.08213 0.09805 0.09910 0.11930 0.12290 0.13393 0.13705 0.15010 0.15489 0.16314 0.16382 0.16903 0.17475 0.17518 0.19667 0.19905 0.20312 0.21856 0.22843 0.23154 0.23645 0.24817 0.27422 0.28143 0.29118 0.31254 0.31433 0.32001 0.32570 0.32650 0.35676 0.36548 0.36938 0.38220 0.39030 0.41155 0.41873 0.44319 0.45909 0.46094 0.46175 0.47136 0.49287 0.51089 0.52612 0.54161 0.54419 0.56325 0.60727 0.63671 0.74429 0.76597 0.82166 0.84063 0.88322 0.90467 0.92098 0.92622 0.94666 0.98740 1.00728 1.05413 1.06095 1.06181 1.06801 1.08339 1.08897 1.15635 1.17284 1.18519 1.19936 1.21094 1.23208 1.27782 1.29222 1.33086 1.33208 1.34690 22.32619 22.54837 22.56898 22.62911 22.64189 22.64952 22.65483 22.69743 22.79348 22.83903 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 24 C C C C C C C C C C H H H H H H H H H H H H H H 0.140932 0.140917 0.074571 0.074582 0.376439 -0.804733 -0.804728 -0.812393 -0.812392 -0.740172 0.223703 0.226051 0.226047 0.226050 0.223702 0.226052 0.227351 0.227356 0.223869 0.227353 0.227352 0.223868 0.229112 0.229112 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.140932 0.140917 0.074571 0.074582 0.376439 -0.128933 -0.128924 -0.133816 -0.133819 -0.281948 0.00000 3.64428753e-06 -1.03206132e-01 3.27713722e-05 1.14970173e+02 -1.80905999e-03 1.53579903e+02 -1.08972429e-04 4.07251372e-04 6.26905377e+01 -0.0006 -0.0004 0.0003 10.8386 11.0323 11.8279 90.3717 103.0694 113.6865 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 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|A|A|A 90.0573 103.0691 113.6847 121.0845 152.5928 167.6831 193.4469 259.7178 277.1511 283.3772 298.5824 315.1068 400.2326 510.3377 542.2399 559.9774 594.6474 601.9860 702.4202 727.0338 789.5784 811.7664 938.3566 951.1622 956.9642 1020.8323 1026.4313 1046.3812 1048.6354 1076.1918 1094.3890 1104.0224 1152.1000 1221.2012 1334.4045 1354.3581 1395.6303 1398.4897 1400.5053 1407.8746 1431.8943 1459.3649 1461.9768 1467.0557 1467.1256 1473.4625 1473.5329 1474.9908 1479.9867 1621.0448 1652.8197 1656.5907 2960.5642 2961.4061 2962.0956 2965.5711 3028.6230 3029.0651 3029.9354 3033.7013 3074.2376 3075.0969 3077.6960 3079.7314 3091.2596 3191.1792 1.0619 1.2331 1.5013 1.9290 1.3641 1.1125 2.4686 2.5755 2.5292 2.4993 2.5352 2.9881 3.5384 3.6392 4.5647 2.5760 4.4899 1.9622 4.2182 1.3726 2.4201 2.2255 1.5810 1.4338 1.3983 1.4011 1.4127 1.5549 1.6434 1.9128 2.1780 1.8251 3.6000 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