Gaussian 09 GINC-KIMIK2021 CBGUSER 000146902 EM64L-G09RevD.01 20-Jul-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 182.15649999999994 0 1 AuxInfo=1/0/N:13,10,14,15,12,11,8,9,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s4;s5;s1;s6;s7s11;s6;s8;s9s14;s7;s8;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28332.inp" -scrdir="/scratch/" chk=000146902.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 000146902 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 3 5 10 3 4 6 7 5 8 9 11 13 12 16 14 17 15 18 19 20 21 12 22 23 24 25 26 15 27 28 1.375 1.3749 1.4494 1.3952 1.4311 1.4107 1.3995 1.3951 1.4107 1.3996 1.3995 1.4966 1.3974 1.0847 1.3995 1.0853 1.3975 1.0846 1.0927 1.0923 1.0923 1.3929 1.0875 1.087 1.0946 1.0953 1.0946 1.3928 1.0868 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 5 3 3 4 1 1 2 2 2 5 1 1 4 2 2 11 3 3 12 4 4 14 5 5 15 1 1 1 19 19 20 6 6 12 7 7 11 6 6 6 24 24 25 8 8 15 9 9 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 5 10 10 4 6 6 2 7 7 5 8 8 4 9 9 11 13 13 12 16 16 14 17 17 15 18 18 19 20 21 20 21 21 12 22 22 11 23 23 24 25 26 25 26 26 15 27 27 14 28 28 110.8299 124.5822 124.5879 107.3662 118.5618 134.072 107.216 130.0423 122.7417 107.3638 134.0762 118.56 107.2242 130.0337 122.7421 119.3541 123.0219 117.6239 117.6353 122.1065 120.2576 119.3591 121.5179 119.123 117.6329 122.1067 120.2597 107.9991 109.7603 109.7565 110.5897 110.5871 108.146 120.7325 120.6729 118.5946 120.9746 119.4254 119.5999 110.1813 112.2096 110.1868 107.3917 109.3857 107.3845 120.7323 119.5447 119.7231 120.9736 119.4438 119.5825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 5 5 10 10 3 3 10 10 3 3 3 5 5 5 4 4 6 6 3 3 6 6 3 3 4 4 1 1 2 2 2 2 8 8 2 2 5 5 1 1 4 4 2 2 13 13 2 2 2 11 11 11 3 3 16 16 4 4 17 17 5 5 18 18 6 6 22 22 8 8 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 3 3 3 3 5 5 5 5 10 10 10 10 10 10 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 15 15 15 15 2 7 2 7 4 9 4 9 19 20 21 19 20 21 1 7 1 7 5 8 5 8 11 13 11 13 12 16 12 16 1 9 1 9 14 17 14 17 15 18 15 18 12 22 12 22 24 25 26 24 25 26 11 23 11 23 15 27 15 27 14 28 14 28 7 23 7 23 9 28 9 28 -0.0277 179.9744 -179.9958 0.0063 0.0261 -179.9808 179.9943 -0.0127 -90.03 30.6088 149.3366 90.0062 -149.355 -30.6272 0.018 -179.9839 -179.9978 0.0002 -0.0025 179.9884 -179.9831 0.0078 -0.0143 -179.9865 179.9646 -0.0076 -179.9792 0.3065 0.0232 -179.6911 -0.014 179.9923 179.9935 -0.0002 -179.9804 0.0132 0.0096 -179.9967 179.9986 -0.301 -0.0093 179.6911 0.0046 -179.9993 179.9783 -0.0256 60.4311 -179.9622 -60.3608 -119.5415 0.0652 119.6666 -0.033 -179.9428 179.6868 -0.223 -0.0095 -179.9831 179.9967 0.023 0.0096 179.9312 -179.6966 0.225 0.0198 179.9294 -179.9764 -0.0668 -0.0004 -179.9219 179.9733 0.0518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6405 LenP2D= 22076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.67D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00810 0.01039 0.01526 0.01562 0.01872 0.01950 0.01973 0.02015 0.02028 0.02043 0.02087 0.02095 0.02097 0.02107 0.02108 0.02133 0.02133 0.02141 0.02142 0.02157 0.02158 0.07095 0.07215 0.07348 0.07640 0.15148 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16105 0.16672 0.21994 0.22065 0.22407 0.23486 0.24043 0.24752 0.24981 0.24992 0.25026 0.27987 0.33084 0.34169 0.34254 0.34288 0.34347 0.34548 0.34632 0.35079 0.35161 0.35180 0.35255 0.35366 0.35438 0.35467 0.37775 0.38330 0.39066 0.41206 0.41538 0.41781 0.43800 0.44843 0.45332 0.45486 0.45707 0.46154 0.46431 0.47139 0.48730 0.49284 RFO step: Lambda=-9.19436432D-06. 1 2 3 0.00196790 0.00000508 0.00000000 0.00000373 0.00000109 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.65984 2.65767 2.76261 2.72314 2.76093 2.68814 2.66817 2.72521 2.67818 2.66891 2.67522 2.86671 2.66579 2.06879 2.66818 2.06670 2.66818 2.06939 2.09178 2.08420 2.08436 2.68686 2.07159 2.07135 2.09188 2.08517 2.09187 2.68740 2.07028 2.07134 1.90055 2.19144 2.19102 1.86043 2.09094 2.33182 1.90113 2.24910 2.13295 1.86396 2.34539 2.07383 1.89854 2.25370 2.13094 2.05337 2.12309 2.10672 2.04606 2.13036 2.10675 2.08326 2.10848 2.09144 2.05496 2.12602 2.10219 1.95260 1.91482 1.91444 1.89903 1.89893 1.88258 2.12600 2.07792 2.07927 2.11705 2.08280 2.08333 1.94428 1.93762 1.94436 1.88168 1.87113 1.88168 2.10906 2.08900 2.08513 2.11430 2.08232 2.08656 0.01688 -3.12691 3.13923 -0.00456 -0.01697 3.12673 -3.13933 0.00438 -1.55958 0.54972 2.61468 1.55964 -2.61424 -0.54929 -0.01012 3.13350 3.13347 -0.00609 -0.00019 -3.13949 3.13900 -0.00030 0.00119 -3.14121 -3.13775 0.00303 -3.13200 0.01658 0.00713 -3.12747 0.01043 -3.13310 -3.13303 0.00663 3.13755 -0.00322 -0.00154 3.14087 3.13153 -0.01643 -0.00769 3.12753 0.00229 3.14040 -3.13849 -0.00039 1.04514 -3.14072 -1.04336 -2.09728 0.00003 2.09740 -0.00354 3.14159 3.13116 -0.00689 -0.00214 -3.14047 3.13865 0.00032 0.00386 -3.14124 -3.13145 0.00663 -0.00113 3.13692 -3.13923 -0.00118 0.00098 -3.13709 3.13932 0.00125 0.00010 0.00005 -0.00047 -0.00051 -0.00025 0.00003 -0.00043 -0.00003 -0.00023 -0.00067 -0.00033 -0.00013 -0.00017 -0.00004 -0.00041 0.00011 -0.00001 -0.00001 0.00022 0.00000 0.00000 -0.00044 0.00001 -0.00012 -0.00004 -0.00011 -0.00004 -0.00016 -0.00009 -0.00013 -0.00062 0.00027 0.00035 0.00004 0.00005 -0.00009 0.00041 -0.00048 0.00007 -0.00021 0.00025 -0.00004 0.00038 -0.00041 0.00004 -0.00018 -0.00017 0.00035 -0.00005 -0.00006 0.00011 0.00006 -0.00007 0.00000 -0.00001 -0.00012 0.00013 0.00042 0.00029 0.00029 -0.00040 -0.00040 -0.00025 0.00010 -0.00020 0.00010 0.00001 0.00014 -0.00015 0.00001 0.00019 -0.00001 -0.00003 -0.00013 -0.00003 -0.00008 0.00011 -0.00003 0.00002 0.00007 -0.00009 -0.00004 -0.00001 -0.00011 -0.00007 0.00004 0.00000 0.00011 0.00007 0.00004 0.00002 0.00007 -0.00004 -0.00007 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00006 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00000 0.00008 -0.00009 0.00000 0.00008 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00007 0.00006 -0.00020 -0.00005 0.00013 0.00002 -0.00001 -0.00001 -0.00005 -0.00003 -0.00002 -0.00011 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00005 0.00005 -0.00006 0.00004 0.00001 0.00002 0.00004 0.00002 -0.00002 0.00001 0.00002 0.00010 -0.00005 -0.00005 0.00003 -0.00006 0.00003 -0.00008 0.00004 0.00003 0.00003 0.00007 -0.00010 -0.00009 0.00004 0.00006 0.00004 -0.00009 0.00005 0.00001 -0.00003 0.00001 0.00008 -0.00011 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00004 -0.00005 0.00000 0.00000 0.00010 0.00001 -0.00003 0.00002 -0.00003 0.00010 -0.00006 -0.00002 -0.00007 -0.00002 0.00009 -0.00007 0.00009 -0.00001 0.00007 -0.00006 -0.00005 0.00006 -0.00001 0.00017 0.00013 -0.00001 -0.00004 -0.00016 -0.00013 0.00001 0.00004 0.00011 0.00007 0.00015 -0.00010 -0.00013 -0.00006 -0.00010 -0.00007 -0.00008 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00004 0.00003 0.00009 0.00011 0.00005 0.00008 0.00010 0.00007 0.00008 0.00006 -0.00004 -0.00003 -0.00002 -0.00001 -0.00009 -0.00011 -0.00006 -0.00008 0.00002 -0.00001 0.00003 0.00000 -0.00005 0.00000 0.00006 -0.00007 -0.00001 0.00004 -0.00002 0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00046 0.00038 -0.00188 -0.00129 -0.00027 0.00014 -0.00100 -0.00005 -0.00067 -0.00156 -0.00077 -0.00072 -0.00035 -0.00007 -0.00087 0.00031 -0.00005 0.00004 0.00076 0.00015 0.00016 -0.00112 0.00016 -0.00029 -0.00003 -0.00019 -0.00003 -0.00038 -0.00022 -0.00032 -0.00209 0.00083 0.00117 0.00006 0.00007 -0.00013 0.00141 -0.00177 0.00036 -0.00079 0.00126 -0.00046 0.00143 -0.00166 0.00023 -0.00062 -0.00096 0.00158 -0.00023 -0.00049 0.00071 0.00055 -0.00069 0.00014 0.00005 -0.00091 0.00085 0.00260 0.00176 0.00175 -0.00263 -0.00265 -0.00102 0.00051 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0.00151 -0.00088 -0.00138 -0.00044 -0.00094 0.00098 0.00145 0.00058 0.00105 2.66038 2.65811 2.76053 2.72180 2.76078 2.68830 2.66716 2.72515 2.67746 2.66733 2.67443 2.86588 2.66545 2.06873 2.66731 2.06701 2.66812 2.06945 2.09257 2.08440 2.08457 2.68568 2.07180 2.07108 2.09187 2.08503 2.09186 2.68699 2.07008 2.07104 1.89856 2.19221 2.19213 1.86052 2.09095 2.33172 1.90247 2.24738 2.13334 1.86321 2.34672 2.07326 1.89988 2.25207 2.13123 2.05279 2.12205 2.10835 2.04584 2.12984 2.10747 2.08389 2.10769 2.09161 2.05504 2.12507 2.10304 1.95520 1.91653 1.91614 1.89640 1.89627 1.88167 2.12652 2.07658 2.08008 2.11692 2.08410 2.08216 1.94406 1.93893 1.94400 1.88225 1.86919 1.88225 2.10870 2.08988 2.08460 2.11421 2.08301 2.08595 0.01609 -3.12624 3.13317 -0.00917 -0.01623 3.12591 -3.13331 0.00883 -1.55645 0.55242 2.61830 1.55660 -2.61772 -0.55183 -0.00961 3.13267 3.13346 -0.00745 -0.00026 -3.14027 3.13957 -0.00044 0.00182 -3.14054 -3.13782 0.00301 -3.13270 0.01809 0.00806 -3.12433 0.01004 -3.13205 -3.13285 0.00825 3.13750 -0.00339 -0.00236 3.13993 3.13220 -0.01798 -0.00878 3.12422 0.00274 3.14042 -3.13809 -0.00041 1.04299 -3.14141 -1.04266 -2.09939 -0.00061 2.09814 -0.00337 -3.14092 3.12915 -0.00839 -0.00257 -3.14049 3.13833 0.00040 0.00365 3.14126 -3.12947 0.00814 -0.00201 3.13555 -3.13967 -0.00212 0.00196 -3.13564 3.13990 0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000669 0.000173 0.007255 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.086214e-05 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 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 3 5 10 3 4 6 7 5 8 9 11 13 12 16 14 17 15 18 19 20 21 12 22 23 24 25 26 15 27 28 1.4075 1.4064 1.4619 1.441 1.461 1.4225 1.4119 1.4421 1.4172 1.4123 1.4157 1.517 1.4107 1.0948 1.4119 1.0937 1.4119 1.0951 1.1069 1.1029 1.103 1.4218 1.0962 1.0961 1.107 1.1034 1.107 1.4221 1.0955 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 5 3 3 4 1 1 2 2 2 5 1 1 4 2 2 11 3 3 12 4 4 14 5 5 15 1 1 1 19 19 20 6 6 12 7 7 11 6 6 6 24 24 25 8 8 15 9 9 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 5 10 10 4 6 6 2 7 7 5 8 8 4 9 9 11 13 13 12 16 16 14 17 17 15 18 18 19 20 21 20 21 21 12 22 22 11 23 23 24 25 26 25 26 26 15 27 27 14 28 28 108.8934 125.5604 125.5361 106.5945 119.8019 133.6034 108.9269 128.8641 122.2089 106.7972 134.381 118.8216 108.7785 129.1274 122.094 117.6492 121.6444 120.7064 117.2305 122.0604 120.7079 119.3618 120.8073 119.8309 117.7408 121.8119 120.4464 111.8758 109.7109 109.6896 108.8066 108.8008 107.8639 121.8106 119.056 119.1332 121.2978 119.3356 119.3663 111.3993 111.0172 111.4036 107.8123 107.208 107.8122 120.8401 119.6906 119.469 121.1403 119.3082 119.5512 -DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 5 5 10 10 3 3 10 10 3 3 3 5 5 5 4 4 6 6 3 3 6 6 3 3 4 4 1 1 2 2 2 2 8 8 2 2 5 5 1 1 4 4 2 2 13 13 2 2 2 11 11 11 3 3 16 16 4 4 17 17 5 5 18 18 6 6 22 22 8 8 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 3 3 3 3 5 5 5 5 10 10 10 10 10 10 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 15 15 15 2 7 2 7 4 9 4 9 19 20 21 19 20 21 1 7 1 7 5 8 5 8 11 13 11 13 12 16 12 16 1 9 1 9 14 17 14 17 15 18 15 18 12 22 12 22 24 25 26 24 25 26 11 23 11 23 15 27 15 27 14 28 14 28 7 23 7 23 9 28 9 0.9674 -179.1588 179.8649 -0.2613 -0.9726 179.1486 -179.8704 0.2508 -89.3575 31.4969 149.81 89.3607 -149.7849 -31.4718 -0.5799 179.5362 179.5348 -0.3491 -0.0108 -179.8796 179.8517 -0.0171 0.0684 -179.9781 -179.7797 0.1738 -179.4503 0.95 0.4087 -179.191 0.5977 -179.5133 -179.5093 0.3797 179.7685 -0.1848 -0.0882 179.9586 179.4237 -0.9413 -0.4409 179.1941 0.1314 179.9317 -179.8225 -0.0222 59.8824 -179.9502 -59.78 -120.1656 0.0019 120.1721 -0.203 -180.0002 179.4024 -0.3947 -0.1224 -179.9356 179.8313 0.0181 0.2212 180.0202 -179.419 0.38 -0.0647 179.7324 -179.8649 -0.0677 0.0563 -179.7422 179.8699 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:13,10,14,15,12,11,8,9,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s4;s5;s1;s6;s7s11;s6;s8;s9s14;s7;s8;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.229961 0.000000 1.374984 1.395194 0.000000 2.229938 1.431146 2.277433 0.000000 1.374896 2.277330 2.263933 1.395109 0.000000 3.556452 1.410696 2.412186 2.616639 3.674376 0.000000 2.514982 2.453006 1.399491 3.622120 3.632343 2.827252 0.000000 3.556373 2.616662 3.674471 1.410677 2.412074 3.393661 4.983494 0.000000 2.514913 3.622138 3.632425 2.453030 1.399598 4.983509 4.962821 2.827183 0.000000 1.449379 3.632583 2.500708 3.632569 2.500696 4.879477 3.100397 4.879393 3.100326 0.000000 4.120417 2.425732 2.763786 3.822983 4.631381 1.399480 2.428243 4.760511 6.014425 5.206546 0.000000 3.720914 2.803003 2.392814 4.205680 4.612683 2.427135 1.397409 5.403966 6.003645 4.482694 1.392884 0.000000 4.782592 2.555612 3.810944 3.229719 4.548839 1.496642 4.322362 3.389433 5.675119 6.185704 2.478063 3.773115 0.000000 4.120389 3.823069 4.631541 2.425808 2.763811 4.760563 6.014472 1.399516 2.428221 5.206501 6.100822 6.621834 4.771444 0.000000 3.720940 4.205755 4.612859 2.803073 2.392964 5.404001 6.003723 2.427064 1.397511 4.482726 6.621823 6.869345 5.740729 1.392768 0.000000 2.863713 3.440010 2.179133 4.453082 4.171083 3.911850 1.084652 5.853512 5.376365 2.911559 3.409053 2.157941 5.406611 6.760842 6.560386 0.000000 4.413601 2.975321 4.252277 2.183677 3.408902 3.295748 5.428327 1.085258 3.912094 5.804097 4.692976 5.583143 2.819030 2.148215 3.401272 6.396107 0.000000 2.863612 4.453073 4.171111 3.440016 2.179230 5.853514 5.376332 3.911779 1.084649 2.911438 6.760777 6.560268 6.667623 3.409029 2.158054 5.587277 4.996581 0.000000 2.067250 4.098259 2.992428 4.098180 2.992261 5.300455 3.473354 5.300224 3.472942 1.092723 5.581702 4.820617 6.598036 5.581369 4.820233 3.196456 6.219430 3.195915 0.000000 2.089075 3.968971 2.662776 4.276033 3.330996 5.037729 2.790637 5.601936 4.070277 1.092277 5.100950 4.163800 6.442118 6.067335 5.430543 2.310402 6.446664 3.901532 1.796273 0.000000 2.089067 4.276017 3.330986 3.968955 2.662846 5.601948 4.070260 5.037648 2.790676 1.092329 6.067271 5.430380 6.805964 5.100952 4.163964 3.901562 6.042421 2.310452 1.796288 1.769019 0.000000 5.207232 3.418682 3.851090 4.757574 5.669889 2.166602 3.400887 5.536537 7.037604 6.281678 1.087549 2.138437 2.676878 6.917363 7.557667 4.288875 5.290662 7.818745 6.635010 6.129041 7.148178 0.000000 4.642643 3.889997 3.382423 5.290303 5.637045 3.407385 2.151027 6.487959 7.014656 5.202243 2.148833 1.087020 4.626777 7.708329 7.930064 2.478018 6.635395 7.505202 5.480304 4.716873 6.175680 2.450338 0.000000 4.983087 2.870702 4.170505 3.238009 4.576236 2.137392 4.827274 3.144809 5.575310 6.399930 3.196188 4.408784 1.094604 4.447727 5.496249 5.894946 2.475004 6.596282 6.946893 6.668792 6.873527 3.427391 5.287911 0.000000 5.682542 3.464906 4.574873 4.297672 5.581646 2.163082 4.810255 4.473084 6.749494 7.036150 2.569507 3.961875 1.095308 5.844694 6.835584 5.868267 3.828680 7.724910 7.429901 7.185133 7.721156 2.297274 4.614708 1.764818 0.000000 4.982711 2.870316 4.170418 3.237278 4.575699 2.137428 4.827589 3.143806 5.574721 6.399688 3.196971 4.409594 1.094559 4.446911 5.495578 5.893799 2.473703 6.594432 6.674066 6.807543 7.008074 3.428405 5.288550 1.786500 1.764701 0.000000 5.205563 4.747013 5.663387 3.410538 3.850576 5.521964 7.030029 2.153997 3.408096 6.283633 6.903329 7.546628 5.274265 1.086776 2.149843 7.813257 2.463589 4.299258 6.637249 7.148831 6.134269 7.633578 8.632588 4.853819 6.292063 4.852844 0.000000 4.642801 5.290370 5.637291 3.890037 3.382675 6.487943 7.014824 3.407182 2.151293 5.202487 7.708300 7.930104 6.773751 2.148520 1.086993 7.505455 4.288773 2.478442 5.480053 6.176074 4.717331 8.643692 8.982611 6.484241 7.865602 6.483260 2.468225 0.000000 1.0336471 0.5650656 0.3670677 -9.89821 -9.89574 -9.89560 -9.89531 -9.89443 -9.89323 -9.89159 -9.88836 -9.88283 -9.88031 -0.92131 -0.77969 -0.77372 -0.72303 -0.69982 -0.67946 -0.65641 -0.62981 -0.61593 -0.56366 -0.55302 -0.52377 -0.50779 -0.47025 -0.46013 -0.44120 -0.42796 -0.41036 -0.40640 -0.39076 -0.38345 -0.37704 -0.37327 -0.36722 -0.35484 -0.35448 -0.33144 -0.31684 -0.31474 -0.31136 -0.29568 -0.28504 -0.27474 -0.24537 -0.21956 -0.19046 -0.17160 -0.05003 -0.02162 0.00634 0.01232 0.08132 0.09186 0.09515 0.10885 0.11194 0.11842 0.12929 0.13889 0.14111 0.14189 0.15236 0.15573 0.15743 0.16315 0.17360 0.19535 0.19560 0.20302 0.21122 0.21659 0.22587 0.23297 0.24313 0.25006 0.25326 0.25984 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AuxInfo=1/0/N:13,10,14,15,12,11,8,9,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s4;s5;s1;s6;s7s11;s6;s8;s9s14;s7;s8;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318077 0.000000 1.407528 1.441026 0.000000 2.315897 1.461019 2.326737 0.000000 1.406378 2.330676 2.289323 1.442120 0.000000 3.656088 1.422504 2.477428 2.650425 3.739539 0.000000 2.543363 2.497810 1.411933 3.680972 3.668904 2.900866 0.000000 3.642476 2.653223 3.732595 1.417232 2.461471 3.433359 5.053093 0.000000 2.545470 3.683959 3.670508 2.497732 1.412328 5.056096 5.011368 2.876096 0.000000 1.461911 3.733763 2.551794 3.732017 2.550498 4.994819 3.144961 4.979132 3.148716 0.000000 4.186533 2.428302 2.795650 3.856832 4.679168 1.415665 2.468904 4.808853 6.073953 5.288980 0.000000 3.764423 2.825725 2.409630 4.254215 4.654575 2.479448 1.410675 5.467092 6.058250 4.540810 1.421824 0.000000 4.880233 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3.477462 4.649860 4.310605 5.638838 2.172444 4.911164 4.480533 6.807134 7.157390 2.642272 4.062861 1.103427 5.863370 6.880651 5.982313 3.816348 7.794803 7.618266 7.318689 7.840704 2.372309 4.725890 1.786122 0.000000 5.087619 2.895983 4.252439 3.238383 4.624114 2.179980 4.935042 3.127835 5.614728 6.519975 3.285531 4.519017 1.106969 4.438579 5.516727 6.009883 2.435474 6.646574 6.868745 6.941050 7.122956 3.516166 5.407272 1.782080 1.786117 0.000000 5.289610 4.803141 5.732323 3.435438 3.900379 5.581778 7.111913 2.173969 3.452273 6.380160 6.973159 7.627326 5.291093 1.095544 2.180715 7.899961 2.498611 4.353577 6.788753 7.252392 6.232611 7.704172 8.722207 4.853946 6.314520 4.845354 0.000000 4.695143 5.359082 5.694048 3.931896 3.414123 6.565222 7.082815 3.450823 2.170296 5.266114 7.781605 8.003124 6.817396 2.182071 1.096108 7.573929 4.346969 2.503437 5.576982 6.249523 4.783433 8.721845 9.064827 6.518216 7.917064 6.508327 2.501667 0.000000 0.9879564 0.5554474 0.3571824 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6390 LenP2D= 21958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.07D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.993730706151 -595.074217005380 -0.080486299229 -595.199443927863 -0.125226922483 -594.904317567167 0.295126360696 -595.212388883411 -0.308071316244 -595.244987280428 -0.032598397017 -595.245138194377 -0.000150913949 -595.245140770232 -0.000002575855 -595.245154509116 -0.000013738884 -595.245154642502 -0.000000133386 -595.245154765687 -0.000000123185 -595.245154900899 -0.000000135212 -595.245154910535 -0.000000009637 -595.245154910936 -0.000000000401 -595.245154910964 -0.000000000028 -595.245154910961 0.000000000003 -595.245154911 16 5.931487615836e+02 -3.240044871457e+03 1.122853632645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.78018929e-02 6.45377931e-01 -3.27544679e-03 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004701561 0.038395795 -0.006775964 0.017311530 -0.031290480 0.000141326 0.009602956 0.013352126 0.000552569 -0.006055645 -0.039957533 0.000148090 -0.013064374 0.012948265 0.000535937 0.005504119 -0.012460358 -0.000004575 0.001846195 0.009322721 0.000074112 0.003832380 -0.004587969 -0.000015173 -0.002880959 0.007154599 0.000149634 0.000480050 -0.004372040 0.002132457 0.002432576 -0.005749399 -0.000053689 0.007041059 0.015920571 -0.000185449 -0.003130482 -0.003312663 -0.000003678 0.003286490 -0.018019859 -0.000016633 -0.011650275 0.012857154 -0.000234778 0.000638353 0.006918193 0.000337953 0.003577492 -0.005064921 -0.000014959 -0.002311217 0.006575366 0.000333233 -0.001365955 0.011203979 0.005993092 0.004636697 0.004649327 -0.001571785 -0.005648746 0.003432724 -0.001590632 0.002201203 -0.005607014 0.000048198 0.005549813 0.002836055 -0.000011674 -0.006250229 -0.005435691 -0.004098012 0.004872595 -0.000771304 -0.000009443 -0.006274437 -0.005442019 0.004109487 -0.003482212 -0.004771920 0.000042598 -0.005997413 0.001276294 -0.000012242 0.039957533 0.009253133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -595.257433502907 -595.257534856912 -0.000101354005 -595.257521583294 0.000013273618 -595.257538781914 -0.000017198620 -595.257548727813 -0.000009945900 -595.257548923258 -0.000000195445 -595.257549049148 -0.000000125890 -595.257549135229 -0.000000086082 -595.257549157073 -0.000000021843 -595.257549157143 -0.000000000070 -595.257549157223 -0.000000000080 -595.257549157230 -0.000000000006 -595.257549157 12 5.921242130428e+02 -3.211477357515e+03 1.109198005119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 V V V V V V V V V V V -14.042385 -9.940469 -9.937409 -9.936636 -9.910803 -9.904542 -9.903003 -9.901084 -9.900960 -9.900377 -9.900178 -9.899822 -9.894500 -9.890550 -9.887846 -0.902014 -0.771002 -0.764206 -0.712094 -0.695849 -0.675917 -0.649570 -0.626258 -0.614467 -0.559618 -0.546069 -0.521065 -0.505347 -0.466132 -0.457411 -0.439651 -0.417824 -0.408670 -0.403457 -0.391030 -0.380748 -0.371628 -0.370929 -0.364696 -0.355080 -0.347544 -0.333335 -0.317303 -0.315075 -0.306390 -0.294999 -0.287059 -0.271214 -0.243781 -0.219148 -0.188144 -0.172808 -0.052816 -0.025832 -0.002331 0.005838 0.076534 0.086943 0.089107 0.100744 0.105377 0.113271 0.125057 0.128813 0.133875 0.136440 0.148219 0.151463 0.154213 0.162645 0.168165 0.186803 0.189627 0.198079 0.208500 0.216848 0.221210 0.226652 0.237595 0.245979 0.250154 0.250979 0.257503 0.276623 0.287460 0.292783 0.293802 0.303687 0.314408 0.321739 0.341695 0.344683 0.355904 0.361260 0.367990 0.368850 0.375188 0.380159 0.384672 0.389091 0.394067 0.404877 0.409239 0.413011 0.416245 0.422071 0.434905 0.437566 0.453976 0.460984 0.471926 0.482397 0.495022 0.520114 0.527439 0.538903 0.549214 0.587006 0.589406 0.608974 0.616063 0.628205 0.645281 0.651385 0.656217 0.682931 0.700700 0.727526 0.749759 0.773174 0.834559 0.853677 0.874979 0.911186 0.931448 0.952574 0.961870 0.973457 0.989696 1.000283 1.010104 1.020383 1.046806 1.073458 1.086649 1.097917 1.108940 1.125276 1.138365 1.167110 1.177647 1.185674 1.222427 1.249503 1.259115 1.280723 1.292583 1.395504 1.451129 1.476787 1.537400 22.280738 22.469079 22.532157 22.564489 22.586856 22.600034 22.619340 22.639402 22.672963 22.689500 22.708294 22.746503 22.795544 22.821940 31.552481 22.045312 15.957468 15.953477 15.953513 15.955466 15.952350 15.954870 15.956402 15.951931 15.954864 15.954871 15.956311 15.955996 15.955101 15.955778 1.809719 1.554953 1.508059 1.510145 1.542822 1.625565 1.666270 1.623429 1.511296 1.495900 1.546828 1.437965 1.491712 1.301615 1.248091 1.468123 1.033216 1.313459 1.270792 1.253684 1.364914 1.327213 0.971953 1.294895 1.263017 1.019265 1.229141 1.418314 1.396626 0.981220 1.489504 1.497154 1.196150 1.128148 1.168487 1.242554 1.446200 1.400180 1.473740 1.593303 1.461493 1.275903 1.206181 1.334030 1.580799 1.188798 1.264872 1.231680 1.624267 1.165909 1.108584 1.087084 1.226844 1.148960 1.074993 1.278709 1.588486 1.124202 1.230889 1.317525 1.347588 1.143465 1.381773 1.474419 1.193466 1.348276 1.266173 1.373623 1.587994 1.899438 1.613421 1.394638 1.382905 1.586988 1.773256 1.447137 1.800062 1.427611 2.144960 1.900575 1.816058 1.986776 2.013772 1.526999 1.689869 1.508534 1.657370 1.828901 1.924530 1.626262 2.053309 1.695707 1.747327 2.095887 1.795648 2.415337 2.270352 1.515546 2.048809 2.032630 1.575338 2.457668 1.578894 2.535548 2.092261 2.465688 2.954681 1.844387 2.338171 2.944951 2.275904 2.761933 2.751979 2.618844 2.505627 2.390649 2.495120 3.071239 3.054567 2.915373 2.973597 2.896897 2.962871 2.819186 2.803866 2.746039 2.725641 2.665851 2.724848 2.540034 2.824365 2.767558 2.842851 2.754598 2.608137 2.630674 2.780694 2.840178 2.987900 2.789675 2.714124 2.814510 2.815132 2.893031 2.905895 4.232783 57.411113 57.407517 57.395297 57.406900 57.404144 57.409381 57.409074 57.395558 57.400195 57.398900 57.399741 57.394222 57.385599 57.382472 80.071196 5.921242130428D+02 PT591.200S 2017-07-20T12:27:04.000+02:00 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 25 26 27 28 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.207942 0.050622 0.245896 0.156873 0.213307 0.392853 -0.407557 -0.366569 -0.387554 -0.654225 -0.498532 -0.215535 -0.856864 -0.284288 -0.226369 0.235324 0.242632 0.235470 0.242962 0.236985 0.235680 0.235053 0.225938 0.232454 0.236011 0.232359 0.227537 0.227480 0.00000 -9.90454 -9.90300 -9.90108 -9.90096 -9.90038 -9.90018 -9.89982 -9.89450 -9.89055 -9.88785 -0.90201 -0.77100 -0.76421 -0.71209 -0.69585 -0.67592 -0.64957 -0.62626 -0.61447 -0.55962 -0.54607 -0.52106 -0.50535 -0.46613 -0.45741 -0.43965 -0.41782 -0.40867 -0.40346 -0.39103 -0.38075 -0.37163 -0.37093 -0.36470 -0.35508 -0.34754 -0.33334 -0.31730 -0.31508 -0.30639 -0.29500 -0.28706 -0.27121 -0.24378 -0.21915 -0.18814 -0.17281 -0.05282 -0.02583 -0.00233 0.00584 0.07653 0.08694 0.08911 0.10074 0.10538 0.11327 0.12506 0.12881 0.13388 0.13644 0.14822 0.15146 0.15421 0.16265 0.16816 0.18680 0.18963 0.19808 0.20850 0.21685 0.22121 0.22665 0.23759 0.24598 0.25015 0.25098 0.25750 0.27662 0.28746 0.29278 0.29380 0.30369 0.31441 0.32174 0.34170 0.34468 0.35590 0.36126 0.36799 0.36885 0.37519 0.38016 0.38467 0.38909 0.39407 0.40488 0.40924 0.41301 0.41624 0.42207 0.43491 0.43757 0.45398 0.46098 0.47193 0.48240 0.49502 0.52011 0.52744 0.53890 0.54921 0.58701 0.58941 0.60897 0.61606 0.62821 0.64528 0.65139 0.65622 0.68293 0.70070 0.72753 0.74976 0.77317 0.83456 0.85368 0.87498 0.91119 0.93145 0.95257 0.96187 0.97346 0.98970 1.00028 1.01010 1.02038 1.04681 1.07346 1.08665 1.09792 1.10894 1.12528 1.13837 1.16711 1.17765 1.18567 1.22243 1.24950 1.25911 1.28072 1.29258 1.39550 1.45113 1.47679 1.53740 22.28074 22.46908 22.53216 22.56449 22.58686 22.60003 22.61934 22.63940 22.67296 22.68950 22.70829 22.74650 22.79554 22.82194 31.55248 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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|V|V|V|V|V|V|V|V|V|V|V -14.04238 -9.94047 -9.93741 -9.93664 -9.91080 -9.90454 -9.90300 -9.90108 -9.90096 -9.90038 -9.90018 -9.89982 -9.89450 -9.89055 -9.88785 -0.90201 -0.77100 -0.76421 -0.71209 -0.69585 -0.67592 -0.64957 -0.62626 -0.61447 -0.55962 -0.54607 -0.52106 -0.50535 -0.46613 -0.45741 -0.43965 -0.41782 -0.40867 -0.40346 -0.39103 -0.38075 -0.37163 -0.37093 -0.36470 -0.35508 -0.34754 -0.33334 -0.31730 -0.31508 -0.30639 -0.29500 -0.28706 -0.27121 -0.24378 -0.21915 -0.18814 -0.17281 -0.05282 -0.02583 -0.00233 0.00584 0.07653 0.08694 0.08911 0.10074 0.10538 0.11327 0.12506 0.12881 0.13388 0.13644 0.14822 0.15146 0.15421 0.16265 0.16816 0.18680 0.18963 0.19808 0.20850 0.21685 0.22121 0.22665 0.23759 0.24598 0.25015 0.25098 0.25750 0.27662 0.28746 0.29278 0.29380 0.30369 0.31441 0.32174 0.34170 0.34468 0.35590 0.36126 0.36799 0.36885 0.37519 0.38016 0.38467 0.38909 0.39407 0.40488 0.40924 0.41301 0.41624 0.42207 0.43491 0.43757 0.45398 0.46098 0.47193 0.48240 0.49502 0.52011 0.52744 0.53890 0.54921 0.58701 0.58941 0.60897 0.61606 0.62821 0.64528 0.65139 0.65622 0.68293 0.70070 0.72753 0.74976 0.77317 0.83456 0.85368 0.87498 0.91119 0.93145 0.95257 0.96187 0.97346 0.98970 1.00028 1.01010 1.02038 1.04681 1.07346 1.08665 1.09792 1.10894 1.12528 1.13837 1.16711 1.17765 1.18567 1.22243 1.24950 1.25911 1.28072 1.29258 1.39550 1.45113 1.47679 1.53740 22.28074 22.46908 22.53216 22.56449 22.58686 22.60003 22.61934 22.63940 22.67296 22.68950 22.70829 22.74650 22.79554 22.82194 31.55248 0.59305 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10808 0.04302 0.01055 -0.00966 -0.00992 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-0.75089 0.98542 0.59277 0.14732 0.62157 0.16189 0.03747 1.01574 0.79315 -0.08013 0.16806 -0.02551 0.16549 0.04109 0.92426 0.01487 0.08593 -0.70061 0.20968 0.21835 -0.33928 1.33433 1.45884 -1.59294 0.01267 0.72302 -2.74204 -0.32572 0.08699 0.40220 0.66580 -0.72113 -0.03315 -0.70748 -0.26190 0.12453 0.48208 -0.49344 -0.44803 0.55535 0.57240 -0.32040 -0.15461 -0.53970 0.58118 0.05463 -0.18201 -0.16723 -1.07681 0.72543 -0.99165 -1.15536 -2.19628 1.41491 0.06653 -0.71581 1.05727 1.75340 -0.28775 -0.02786 1.92033 -0.23686 -2.23992 -0.61265 -0.07214 -0.06078 0.02655 -0.04865 0.04081 0.03211 0.04112 0.01375 -0.04473 -0.00066 -0.02659 -0.07431 -0.02766 -0.03188 -0.07110 1 N 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 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 N 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15910 0.83110 0.81511 0.72260 0.96524 0.96128 1.17701 0.12372 0.06223 0.42260 1.17426 0.81377 0.74377 0.48504 0.90968 0.90081 0.82485 -0.11648 -0.03385 0.23364 1.17435 0.81384 0.76170 0.32221 0.86894 0.90308 0.81599 -0.05825 -0.05495 0.21046 1.17429 0.81378 0.74696 0.46502 0.90628 0.91037 0.81115 -0.11461 -0.10091 0.22910 1.17434 0.81385 0.76045 0.33486 0.90592 0.86575 0.81693 -0.08255 -0.01156 0.20918 1.17440 0.81390 0.75435 0.40946 0.91971 0.89898 0.75753 -0.18223 -0.12242 0.20006 1.17430 0.81414 0.74368 0.53718 0.90220 0.93383 0.80446 0.04453 0.16989 0.27048 1.17437 0.81401 0.74978 0.56388 0.92048 0.93449 0.76021 0.02187 0.16360 0.25287 1.17431 0.81412 0.74446 0.53527 0.90326 0.93464 0.79900 0.05671 0.14497 0.26879 1.17422 0.81441 0.73299 0.71246 0.96554 0.77528 0.95960 0.20582 0.09115 0.21541 1.17437 0.81407 0.74795 0.55652 0.91778 0.91337 0.78672 0.14121 0.14897 0.27130 1.17442 0.81414 0.75438 0.53258 0.93017 0.91296 0.75699 0.09860 -0.00898 0.25077 1.17419 0.81428 0.72192 0.74172 0.93674 0.87313 0.92225 0.27238 0.15975 0.22884 1.17438 0.81414 0.74935 0.53581 0.91589 0.91965 0.77621 0.05507 0.07936 0.26102 1.17442 0.81415 0.75370 0.54119 0.93406 0.90704 0.75877 0.12638 -0.03654 0.25153 0.51581 0.25196 0.51838 0.24325 0.51586 0.25303 0.51015 0.24991 0.51136 0.25209 0.51135 0.25296 0.51662 0.25744 0.51628 0.26418 0.50815 0.25940 0.51168 0.25791 0.50817 0.25944 0.51622 0.26237 0.51619 0.26290 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 25 26 27 28 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.239992 0.064503 0.242630 0.158574 0.212826 0.376272 -0.394689 -0.355559 -0.375546 -0.646873 -0.472257 -0.216018 -0.845225 -0.280887 -0.224706 0.232232 0.238372 0.231107 0.239942 0.236550 0.235691 0.225940 0.219541 0.232445 0.230417 0.232392 0.221409 0.220910 0.00000 -7.93321815e-02 6.59773148e-01 1.37595257e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2016 1.6770 0.0035 1.6891 -81.8883 -71.4291 -94.8868 -2.0173 0.0056 -0.0515 0.8464 11.3056 -12.1520 -2.0173 0.0056 -0.0515 -6.3865 20.6395 0.5776 -2.9619 2.1362 -0.1629 -0.8791 2.3070 -0.5315 0.0490 -2341.3438 -1392.0838 -118.5107 18.8128 0.9099 15.1400 -2.4635 -0.3040 1.9001 -621.5256 -514.4042 -281.5109 -1.9876 -0.1601 -1.5395 0 -595.2575492 7.85E-9 3.469E-4 0.6292932,8.4054538,-9.034747,-1.499819,0.0041348,-0.0382665 C01 [X(C14H13N1)] -0.0793322 0.6597731 0.001376 @ -0.000271311 0.001625023 -0.000413878 -0.000054227 0.000722466 0.000134961 0.000031556 -0.001134096 -0.000004116 0.000079368 -0.000500346 0.000145387 -0.000082873 -0.000505794 -0.000014337 0.000473023 -0.000357406 0.000016157 -0.000259257 -0.000051551 -0.000153371 -0.000445692 0.000505478 0.000010551 0.000525293 0.000004994 -0.000150612 0.000215954 -0.001477881 -0.000045712 -0.000218880 0.000707369 0.000012980 -0.000195973 -0.000149466 0.000001078 0.000266355 0.000204254 -0.000012306 0.000272437 -0.000139599 0.000006831 0.000027532 -0.000050353 0.000003210 -0.000089907 -0.000027629 0.000082409 0.000072816 -0.000087670 -0.000009171 0.000118246 0.000032991 0.000086376 -0.000060789 0.000449197 0.000058561 -0.000084177 0.000273569 0.000122226 0.000004482 0.000285345 0.000124168 -0.000080496 -0.000117697 -0.000019091 -0.000060353 -0.000165938 0.000015406 -0.000088889 -0.000015464 0.000111452 -0.000142589 -0.000037085 -0.000006875 -0.000078880 -0.000006973 -0.000104366 0.000005712 0.000110723 -0.000018093 0.000121522 -0.000096460 0.000020178 182.15649999999994 AuxInfo=1/0/N:13,10,14,15,12,11,8,9,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s4;s5;s1;s6;s7s11;s6;s8;s9s14;s7;s8;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000146902 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:13,10,14,15,12,11,8,9,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s4;s5;s1;s6;s7s11;s6;s8;s9s14;s7;s8;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-380.inp" -scrdir="/scratch/" chk=000146902-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 000146902 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.001614 0.000351 0.061080 0.011435 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.776825e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 914.8975946147 176 412 176 52 52 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 28 28 28 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 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:13,10,14,15,12,11,8,9,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s4;s5;s1;s6;s7s11;s6;s8;s9s14;s7;s8;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318077 0.000000 1.407527 1.441026 0.000000 2.315898 1.461019 2.326737 0.000000 1.406377 2.330676 2.289323 1.442120 0.000000 3.656088 1.422504 2.477429 2.650425 3.739540 0.000000 2.543363 2.497809 1.411932 3.680973 3.668904 2.900866 0.000000 3.642476 2.653223 3.732595 1.417231 2.461472 3.433359 5.053093 0.000000 2.545470 3.683959 3.670508 2.497732 1.412328 5.056096 5.011368 2.876096 0.000000 1.461911 3.733762 2.551793 3.732017 2.550497 4.994819 3.144961 4.979132 3.148716 0.000000 4.186533 2.428302 2.795650 3.856832 4.679168 1.415665 2.468904 4.808853 6.073953 5.288980 0.000000 3.764423 2.825725 2.409631 4.254215 4.654575 2.479448 1.410675 5.467092 6.058250 4.540810 1.421824 0.000000 4.880232 2.566924 3.882401 3.234439 4.598876 1.516997 4.417691 3.389271 5.724545 6.299710 2.549245 3.867195 0.000000 4.194944 3.870435 4.688795 2.442219 2.804957 4.812288 6.084141 1.411940 2.468341 5.296144 6.158147 6.689200 4.783022 0.000000 3.771278 4.265101 4.662152 2.835912 2.417572 5.472512 6.064810 2.464685 1.411939 4.546745 6.686074 6.934310 5.777753 1.422109 0.000000 2.881193 3.497632 2.198414 4.522098 4.209507 3.995538 1.094756 5.930827 5.425352 2.941815 3.461800 2.183064 5.512269 6.836258 6.623193 0.000000 4.504924 3.001057 4.311520 2.189120 3.463380 3.320832 5.498547 1.093652 3.969604 5.908503 4.735695 5.644984 2.800177 2.173917 3.452116 6.474712 0.000000 2.881582 4.524250 4.210274 3.496653 2.196449 5.935890 5.423626 3.971092 1.095075 2.944211 6.825953 6.616119 6.729107 3.460228 2.181686 5.632443 5.064529 0.000000 2.137368 4.261781 3.097036 4.260207 3.095838 5.478773 3.554858 5.463155 3.558665 1.106920 5.719499 4.921266 6.780031 5.726421 4.926914 3.241234 6.390675 3.243872 0.000000 2.107418 4.072793 2.719787 4.379290 3.386862 5.159050 2.842657 5.706525 4.128123 1.102912 5.189402 4.227290 6.567612 6.163128 5.503239 2.350461 6.555211 3.947510 1.796892 0.000000 2.107216 4.381468 3.388050 4.071558 2.718162 5.720203 4.124651 5.140591 2.846427 1.102998 6.155489 5.497252 6.917823 5.194555 4.231622 3.945255 6.150263 2.353095 1.796897 1.783077 0.000000 5.282083 3.423983 3.891674 4.792452 5.724790 2.171003 3.450437 5.584307 7.103611 6.372929 1.096238 2.177374 2.744609 6.975948 7.626703 4.352119 5.330464 7.891247 6.781464 6.226497 7.245120 0.000000 4.690813 3.921601 3.408236 5.348529 5.688124 3.460963 2.169463 6.559656 7.078473 5.263581 2.179811 1.096113 4.728685 7.784901 8.004346 2.506787 6.704579 7.569737 5.574816 4.782722 6.247054 2.493043 0.000000 5.084406 2.896584 4.252605 3.241380 4.627067 2.179929 4.937240 3.133592 5.621787 6.517274 3.285450 4.520409 1.106974 4.446070 5.524879 6.015436 2.441271 6.656477 7.127753 6.799576 6.986685 3.516268 5.409836 0.000000 5.785407 3.477462 4.649861 4.310605 5.638839 2.172444 4.911165 4.480533 6.807134 7.157390 2.642272 4.062861 1.103427 5.863369 6.880651 5.982313 3.816348 7.794803 7.618266 7.318689 7.840704 2.372309 4.725890 1.786123 0.000000 5.087619 2.895983 4.252440 3.238383 4.624114 2.179979 4.935042 3.127835 5.614729 6.519975 3.285532 4.519017 1.106969 4.438579 5.516727 6.009883 2.435474 6.646574 6.868745 6.941050 7.122956 3.516166 5.407272 1.782080 1.786117 0.000000 5.289610 4.803140 5.732323 3.435437 3.900380 5.581778 7.111912 2.173969 3.452273 6.380160 6.973159 7.627326 5.291093 1.095543 2.180715 7.899961 2.498610 4.353577 6.788753 7.252392 6.232611 7.704171 8.722207 4.853946 6.314520 4.845354 0.000000 4.695143 5.359082 5.694048 3.931895 3.414123 6.565223 7.082815 3.450824 2.170296 5.266113 7.781605 8.003124 6.817396 2.182072 1.096108 7.573930 4.346969 2.503436 5.576982 6.249523 4.783433 8.721845 9.064827 6.518217 7.917065 6.508328 2.501667 0.000000 C14H13N 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 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:13,10,14,15,12,11,8,9,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28NC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s4;s5;s1;s6;s7s11;s6;s8;s9s14;s7;s8;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9879564 0.5554474 0.3571824 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= 6786 NPrTT= 34807 LenC2= 6390 LenP2D= 21958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.07D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -595.023811092513 -595.086392740188 -0.062581647675 -595.201743981392 -0.115351241205 -594.818937707655 0.382806273737 -595.215073772712 -0.396136065057 -595.256859879368 -0.041786106656 -595.257420566739 -0.000560687371 -595.257459272188 -0.000038705449 -595.257462245853 -0.000002973664 -595.257557654996 -0.000095409144 -595.257557763193 -0.000000108197 -595.257557876939 -0.000000113746 -595.257558008521 -0.000000131581 -595.257558017974 -0.000000009454 -595.257558018317 -0.000000000343 -595.257558018321 -0.000000000004 -595.257558018327 -0.000000000006 -595.257558018 17 5.921241557033e+02 -3.211477298649e+03 1.109197990313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094510. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.41D-15 1.15D-09 XBig12= 6.48D+02 1.78D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.41D-15 1.15D-09 XBig12= 1.05D+02 1.50D+00. 84 vectors produced by pass 2 Test12= 7.41D-15 1.15D-09 XBig12= 7.20D-01 1.12D-01. 84 vectors produced by pass 3 Test12= 7.41D-15 1.15D-09 XBig12= 2.37D-04 1.40D-03. 57 vectors produced by pass 4 Test12= 7.41D-15 1.15D-09 XBig12= 2.30D-08 1.48D-05. 10 vectors produced by pass 5 Test12= 7.41D-15 1.15D-09 XBig12= 2.17D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.15D-09 XBig12= 1.52D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 405 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.115 8.869 177.145 -0.151 1.001 70.444 482.208 23.111 366.608 -0.227 1.742 109.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1525.700S 2017-07-20T12:35:25.000+02:00 -14.04239 -9.94047 -9.93741 -9.93664 -9.91080 -9.90454 -9.90300 -9.90109 -9.90096 -9.90038 -9.90018 -9.89982 -9.89450 -9.89055 -9.88784 -0.90202 -0.77100 -0.76421 -0.71209 -0.69585 -0.67592 -0.64957 -0.62626 -0.61447 -0.55962 -0.54607 -0.52107 -0.50535 -0.46613 -0.45741 -0.43965 -0.41783 -0.40867 -0.40346 -0.39103 -0.38075 -0.37163 -0.37093 -0.36469 -0.35508 -0.34754 -0.33333 -0.31730 -0.31508 -0.30639 -0.29500 -0.28706 -0.27121 -0.24378 -0.21915 -0.18814 -0.17281 -0.05281 -0.02583 -0.00233 0.00584 0.07653 0.08694 0.08911 0.10074 0.10537 0.11327 0.12506 0.12882 0.13387 0.13644 0.14822 0.15146 0.15421 0.16265 0.16817 0.18680 0.18963 0.19807 0.20850 0.21686 0.22121 0.22665 0.23760 0.24599 0.25016 0.25097 0.25750 0.27662 0.28746 0.29279 0.29382 0.30373 0.31441 0.32173 0.34168 0.34468 0.35590 0.36125 0.36799 0.36885 0.37518 0.38015 0.38466 0.38909 0.39406 0.40487 0.40923 0.41301 0.41623 0.42208 0.43490 0.43756 0.45398 0.46099 0.47193 0.48240 0.49503 0.52011 0.52743 0.53889 0.54921 0.58701 0.58941 0.60896 0.61605 0.62820 0.64527 0.65138 0.65622 0.68293 0.70070 0.72752 0.74976 0.77317 0.83455 0.85368 0.87498 0.91119 0.93145 0.95258 0.96187 0.97346 0.98972 1.00028 1.01013 1.02039 1.04680 1.07346 1.08665 1.09792 1.10895 1.12529 1.13837 1.16711 1.17766 1.18569 1.22244 1.24950 1.25911 1.28072 1.29259 1.39551 1.45112 1.47678 1.53740 22.28074 22.46908 22.53216 22.56449 22.58686 22.60004 22.61934 22.63941 22.67296 22.68950 22.70829 22.74650 22.79554 22.82194 31.55248 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 25 26 27 28 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.240029 0.064463 0.242517 0.158718 0.212733 0.376363 -0.394728 -0.355537 -0.375530 -0.646850 -0.472277 -0.215990 -0.845178 -0.280899 -0.224706 0.232243 0.238374 0.231098 0.239940 0.236546 0.235696 0.225959 0.219540 0.232435 0.230398 0.232382 0.221414 0.220906 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 N C C C C C C C C C C C C C C -0.240029 0.064463 0.242517 0.158718 0.212733 0.376363 -0.162485 -0.117163 -0.144432 0.065333 -0.246319 0.003550 -0.149964 -0.059485 -0.003800 0.00000 -1.07796033e-01 6.55785803e-01 9.62218835e-04 2.39114724e+02 8.86924592e+00 1.77145220e+02 -1.50660950e-01 1.00107699e+00 7.04438321e+01 -0.0007 -0.0005 -0.0003 0.4385 9.5507 12.8808 51.0628 93.3858 116.6319 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 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|A|A|A|A|A|A|A|A|A|A|A|A 50.7409 93.3842 116.6272 129.0169 194.2549 199.8984 222.0978 271.5568 304.3952 317.6498 323.4409 413.6440 437.7370 520.1601 521.4320 540.5045 563.0233 579.4231 582.4623 608.0929 668.6919 728.4872 752.6959 763.3068 768.1004 787.7530 802.0023 849.7324 873.2214 926.6014 931.5238 957.5846 971.1130 988.0118 1003.6494 1022.8897 1044.0310 1083.7526 1097.7109 1116.1099 1132.5964 1156.7492 1168.3838 1182.1463 1231.8084 1265.0938 1297.7189 1330.2003 1349.7010 1395.4224 1399.9503 1403.5486 1425.5305 1442.8084 1466.4262 1469.6101 1472.4764 1477.3140 1482.4146 1491.4852 1498.8322 1582.1609 1593.8691 1605.3375 1630.7419 2969.0889 2975.4463 3045.1869 3064.7620 3081.4715 3098.1639 3122.5061 3125.2655 3138.6965 3139.4238 3154.2704 3157.6206 3170.3726 1.0677 3.3431 3.9235 3.0420 3.7897 1.2749 2.1547 2.5126 4.4176 4.9596 3.1828 6.1266 2.9681 3.4904 4.1944 5.6661 5.4232 3.6546 3.7225 5.0477 5.6590 2.0119 1.4666 4.7337 1.8444 3.4142 4.2799 1.5207 1.3571 2.7244 1.3911 1.3261 1.3050 7.3629 2.0023 2.0486 1.5509 1.6602 2.2882 1.3145 1.5445 1.9077 1.1069 1.3571 2.1893 1.8948 2.3098 2.3466 2.8226 1.7174 2.3821 3.5375 1.8973 2.1921 2.0471 1.7140 1.0461 1.0890 1.2891 1.7719 2.3491 6.6757 7.7031 6.9094 7.5794 1.0373 1.0379 1.0975 1.0963 1.0981 1.1007 1.0857 1.0850 1.0913 1.0900 1.0956 1.0988 1.0977 0.0016 0.0172 0.0314 0.0298 0.0843 0.0300 0.0626 0.1092 0.2412 0.2948 0.1962 0.6176 0.3351 0.5564 0.6719 0.9753 1.0129 0.7229 0.7441 1.0997 1.4909 0.6291 0.4895 1.6250 0.6411 1.2483 1.6219 0.6469 0.6097 1.3782 0.7112 0.7165 0.7251 4.2347 1.1884 1.2629 0.9960 1.1489 1.6245 0.9648 1.1673 1.5040 0.8902 1.1174 1.9572 1.7867 2.2918 2.4464 3.0295 1.9703 2.7506 4.1059 2.2717 2.6886 2.5936 2.1811 1.3364 1.4003 1.6690 2.3224 3.1092 9.8457 11.5297 10.4912 11.8756 5.3879 5.4141 5.9961 6.0672 6.1435 6.2247 6.2370 6.2439 6.3340 6.3296 6.4224 6.4547 6.5008 0.0795 0.5417 5.0860 1.4539 0.1910 3.0850 0.5228 0.9996 1.0313 0.1727 0.7231 0.3146 3.3437 2.3563 2.0202 1.7087 8.7761 0.2664 0.4330 1.6176 1.7330 68.9239 39.8839 2.9817 46.0709 24.9903 0.6075 0.1325 0.0903 8.2156 1.4859 0.5817 0.0286 8.1995 2.9248 12.1198 8.1704 14.0071 16.5557 6.3405 4.8767 5.5936 11.3637 0.6388 3.7012 12.9743 12.0155 58.1325 19.3607 14.0720 7.8746 23.7078 15.8844 9.3005 10.3060 42.7114 14.4888 30.9443 13.0501 46.7403 32.6304 1.3522 17.5559 41.0853 11.9329 30.3866 75.2057 19.6109 25.6125 28.5624 10.5705 3.7133 0.6284 20.3175 18.4669 35.8087 31.4151 22.0915 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.06 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 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