Gaussian 09 GINC-KIMIK2125 CBGUSER 000026446 EM64L-G09RevD.01 28-Apr-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 196.11859999999996 0 1 AuxInfo=1/0/N:13,14,15,11,12,10,9,6,7,8,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:23O1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1;s2s3;;s4s6;s5s6;s8;s4s9;s6;s7;s9;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8284.inp" -scrdir="/scratch/" chk=000026446.chk nprocshared=8 mem=31GB #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 000026446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 6 6 6 7 8 9 9 10 11 11 12 12 13 13 13 14 14 15 4 5 5 7 10 8 7 8 11 12 9 10 13 16 14 17 15 18 19 20 21 15 22 23 1.279 1.2506 1.2507 1.3961 1.3816 1.4285 1.4145 1.4003 1.4035 1.4013 1.3905 1.3886 1.4942 1.0812 1.3967 1.0754 1.3941 1.0866 1.0954 1.0954 1.0989 1.394 1.0868 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 2 2 3 7 7 8 4 4 6 5 5 6 8 8 10 4 4 9 6 6 14 7 7 15 9 9 9 19 19 20 11 11 15 12 12 14 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 7 10 10 3 8 8 8 11 11 6 12 12 6 9 9 10 13 13 9 16 16 14 17 17 15 18 18 19 20 21 20 21 21 15 22 22 14 23 23 121.7385 118.6348 119.6268 122.716 118.6376 118.6464 119.0973 118.779 122.1238 119.9733 119.7446 120.2821 121.1675 118.4117 120.4209 119.6163 121.9909 118.3927 121.2655 114.2993 124.4352 120.5514 130.2736 109.175 120.0285 121.5994 118.3721 112.4793 112.483 109.641 113.2932 104.1005 104.0908 120.2475 120.123 119.6295 120.1116 119.958 119.9304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 10 10 1 1 7 7 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 5 5 6 6 8 8 13 13 8 8 8 10 10 10 6 6 17 17 7 7 18 18 11 11 22 22 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 7 7 7 7 10 10 10 10 8 8 8 8 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 12 6 12 9 16 9 16 6 9 6 9 4 12 4 12 5 9 5 9 14 17 14 17 15 18 15 18 10 13 10 13 4 16 4 16 19 20 21 19 20 21 15 22 15 22 14 23 14 23 12 23 12 23 -179.9879 0.012 -0.0046 179.9953 179.9887 -0.0098 0.0049 -179.9936 -0.0005 179.9438 179.9853 -0.0704 -0.0003 179.9998 -179.9951 0.005 179.9482 0.005 -0.0572 179.9996 -0.0002 179.9395 -179.9948 -0.0551 179.9952 0.002 -0.0049 -179.9981 -179.9495 0.0416 -0.0048 179.9863 -0.0002 179.9981 -179.9916 0.0067 -64.6974 64.6788 179.9858 115.2938 -115.3301 -0.023 -0.0047 179.9912 -179.956 0.04 0.0 -179.9966 179.9933 -0.0033 0.0049 -179.9985 -179.9911 0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5288 LenP2D= 18512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00841 0.01300 0.01642 0.01833 0.01857 0.01900 0.01935 0.02026 0.02049 0.02086 0.02098 0.02100 0.02120 0.02150 0.02153 0.02168 0.02194 0.06633 0.07282 0.09576 0.13426 0.14515 0.15999 0.16002 0.16006 0.16010 0.16035 0.16063 0.21957 0.22098 0.23516 0.23830 0.24625 0.24834 0.25000 0.25125 0.27283 0.29869 0.32711 0.33794 0.34180 0.34204 0.35186 0.35209 0.35267 0.35847 0.35977 0.37544 0.38505 0.41888 0.43309 0.44019 0.45416 0.45889 0.45989 0.46251 0.47075 0.47566 0.63739 0.70267 0.80195 0.82871 0.98337 RFO step: Lambda=-4.25943201D-07. 1 2 0.00038384 0.00000012 0.00000314 0.00000314 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 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 2.50324 2.45208 2.45324 2.69903 2.59097 2.78287 2.72878 2.75809 2.71847 2.68108 2.69423 2.66839 2.86688 2.06008 2.64546 2.05451 2.63891 2.06454 2.08357 2.08354 2.08489 2.68886 2.06947 2.06824 2.09815 2.10075 2.08429 2.11533 2.09369 2.07417 2.06527 2.01163 2.20629 2.09633 2.03778 2.14908 2.11505 2.07349 2.09465 2.06585 2.21837 1.99896 2.15999 1.99168 2.13151 2.12024 2.07021 2.09273 2.08456 2.05430 2.14432 1.94750 1.94746 1.91746 1.84079 1.90430 1.90434 2.12034 2.07337 2.08947 2.08053 2.09968 2.10298 -3.14143 0.00019 0.00016 -3.14140 3.14156 -0.00002 -0.00003 3.14158 -0.00298 3.13847 3.13919 -0.00254 -0.00011 3.14145 -3.14145 0.00011 3.14138 -0.00007 -0.00050 3.14123 -0.00003 -3.14150 -3.14135 0.00037 3.14148 -0.00007 -0.00009 3.14155 -3.14125 0.00008 0.00020 3.14153 -0.00015 3.14142 -3.14152 0.00006 -1.02622 1.02814 -3.14062 2.11512 -2.11370 0.00072 -0.00008 3.14157 3.14139 -0.00015 -0.00002 -3.14158 3.14152 -0.00003 0.00010 -3.14152 -3.14154 0.00002 0.00005 0.00013 0.00015 0.00000 0.00010 0.00009 0.00008 0.00026 0.00001 0.00000 0.00025 -0.00004 0.00002 0.00003 0.00007 0.00000 0.00002 0.00002 0.00000 0.00000 0.00009 0.00008 0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00011 0.00007 0.00004 0.00002 -0.00007 0.00005 0.00003 -0.00010 0.00006 0.00009 0.00003 -0.00012 0.00002 0.00006 -0.00008 0.00005 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00004 -0.00001 0.00012 0.00055 0.00017 0.00013 -0.00010 -0.00011 0.00005 -0.00010 0.00018 0.00002 0.00008 0.00003 0.00004 0.00004 -0.00003 -0.00003 0.00000 -0.00006 0.00000 -0.00001 -0.00010 0.00012 -0.00002 0.00005 -0.00008 -0.00004 -0.00015 -0.00010 0.00025 0.00006 -0.00010 0.00004 -0.00014 0.00004 0.00011 -0.00004 0.00007 -0.00003 0.00005 -0.00018 0.00014 0.00007 -0.00010 0.00004 0.00004 -0.00003 0.00000 -0.00006 -0.00006 -0.00015 0.00014 0.00008 0.00008 0.00001 -0.00015 0.00014 -0.00005 -0.00008 0.00013 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00040 0.00042 0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00016 -0.00007 -0.00012 -0.00014 -0.00005 -0.00009 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00010 0.00013 0.00006 0.00011 -0.00032 0.00001 0.00028 0.00004 0.00012 0.00033 0.00003 -0.00009 0.00006 0.00006 0.00001 0.00004 -0.00001 0.00003 0.00002 0.00024 0.00024 0.00006 0.00004 0.00005 0.00003 -0.00008 -0.00020 0.00013 0.00007 0.00022 -0.00005 -0.00017 -0.00001 -0.00009 0.00010 0.00028 0.00005 -0.00033 0.00009 -0.00002 -0.00007 0.00010 0.00003 -0.00013 0.00002 0.00002 -0.00004 -0.00003 0.00003 0.00000 0.00005 0.00003 0.00006 0.00008 -0.00012 -0.00011 0.00002 0.00001 -0.00003 -0.00006 0.00005 0.00001 0.00001 0.00002 0.00003 0.00005 0.00003 0.00003 0.00001 0.00001 -0.00104 -0.00104 -0.00106 -0.00106 -0.00005 -0.00007 0.00004 0.00003 0.00002 0.00003 -0.00008 -0.00008 -0.00001 0.00003 0.00009 0.00013 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00006 0.00002 -0.00007 -0.00004 -0.00004 0.00004 0.00004 0.00034 0.00048 0.00041 0.00026 0.00040 0.00033 -0.00002 0.00000 -0.00006 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00006 0.00015 0.00018 0.00004 0.00023 0.00023 0.00018 0.00041 -0.00006 0.00000 0.00039 -0.00006 0.00009 0.00007 0.00014 0.00004 0.00008 0.00003 0.00000 0.00000 0.00024 0.00018 0.00006 0.00003 -0.00005 0.00015 -0.00010 -0.00013 0.00008 0.00005 0.00007 -0.00015 0.00008 0.00006 -0.00019 0.00013 0.00014 0.00009 -0.00023 0.00005 0.00004 -0.00009 0.00015 -0.00015 0.00000 0.00009 -0.00008 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00009 0.00022 -0.00004 -0.00003 0.00003 -0.00014 0.00011 -0.00011 -0.00002 0.00013 0.00000 0.00001 0.00003 0.00005 0.00003 0.00004 0.00000 0.00000 -0.00064 -0.00062 -0.00105 -0.00103 -0.00003 -0.00005 0.00004 0.00003 0.00002 0.00001 -0.00007 -0.00008 -0.00002 0.00002 0.00007 0.00010 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00002 -0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00017 0.00041 0.00029 0.00012 0.00036 0.00023 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00001 0.00000 2.50331 2.45223 2.45341 2.69907 2.59120 2.78310 2.72896 2.75850 2.71841 2.68109 2.69462 2.66832 2.86697 2.06015 2.64560 2.05455 2.63899 2.06457 2.08357 2.08353 2.08513 2.68904 2.06953 2.06827 2.09810 2.10090 2.08419 2.11520 2.09376 2.07422 2.06534 2.01148 2.20637 2.09638 2.03759 2.14921 2.11519 2.07357 2.09442 2.06590 2.21841 1.99887 2.16014 1.99153 2.13151 2.12033 2.07013 2.09273 2.08457 2.05430 2.14432 1.94749 1.94743 1.91737 1.84101 1.90426 1.90431 2.12037 2.07323 2.08959 2.08042 2.09966 2.10311 -3.14143 0.00020 0.00020 -3.14135 -3.14159 0.00002 -0.00004 3.14157 -0.00362 3.13785 3.13815 -0.00357 -0.00015 3.14140 -3.14141 0.00014 3.14140 -0.00007 -0.00057 3.14115 -0.00005 -3.14148 -3.14127 0.00047 3.14145 -0.00009 -0.00010 3.14155 -3.14125 0.00003 0.00022 3.14150 -0.00018 3.14140 -3.14149 0.00008 -1.02605 1.02856 -3.14033 2.11523 -2.11334 0.00096 -0.00009 3.14157 3.14135 -0.00018 -0.00004 -3.14158 3.14150 -0.00004 0.00013 -3.14151 -3.14152 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000052 0.002065 0.000384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.221612e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 6 6 6 7 8 9 9 10 11 11 12 12 13 13 13 14 14 15 4 5 5 7 10 8 7 8 11 12 9 10 13 16 14 17 15 18 19 20 21 15 22 23 1.3247 1.2976 1.2982 1.4283 1.3711 1.4726 1.444 1.4595 1.4386 1.4188 1.4257 1.412 1.5171 1.0901 1.3999 1.0872 1.3965 1.0925 1.1026 1.1026 1.1033 1.4229 1.0951 1.0945 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 7 2 2 3 7 7 8 4 4 6 5 5 6 8 8 10 4 4 9 6 6 14 7 7 15 9 9 9 19 19 20 11 11 15 12 12 14 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 7 10 10 3 8 8 8 11 11 6 12 12 6 9 9 10 13 13 9 16 16 14 17 17 15 18 18 19 20 21 20 21 21 15 22 22 14 23 23 120.215 120.3642 119.4208 121.1995 119.9595 118.8409 118.331 115.258 126.4109 120.1108 116.7563 123.1329 121.1837 118.802 120.0143 118.3646 127.1032 114.5322 123.7585 114.1149 122.1266 121.4807 118.6144 119.9048 119.4365 117.703 122.8605 111.5838 111.5813 109.8624 105.4695 109.1084 109.1109 121.4864 118.7956 119.718 119.2054 120.3029 120.4917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 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 1 1 10 10 1 1 7 7 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 5 5 6 6 8 8 13 13 8 8 8 10 10 10 6 6 17 17 7 7 18 18 11 11 22 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 7 7 7 7 10 10 10 10 8 8 8 8 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 12 6 12 9 16 9 16 6 9 6 9 4 12 4 12 5 9 5 9 14 17 14 17 15 18 15 18 10 13 10 13 4 16 4 16 19 20 21 19 20 21 15 22 15 22 14 23 14 23 12 23 12 -179.9906 0.0111 0.0094 -179.9889 -180.0018 -0.0009 -0.0019 179.9991 -0.171 179.821 179.8626 -0.1455 -0.0063 179.9919 -179.9918 0.0064 179.9876 -0.0042 -0.0287 179.9795 -0.0017 -179.9945 -179.9859 0.0213 179.9933 -0.0043 -0.0049 179.9975 -179.9805 0.0046 0.0115 179.9966 -0.0087 179.9903 -179.9957 0.0033 -58.7983 58.9083 -179.9442 121.1873 -121.1061 0.0414 -0.0043 179.9985 179.9884 -0.0089 -0.0014 -179.9994 179.9961 -0.0019 0.006 -179.9961 -179.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 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5.345164 4.495449 2.661200 6.095311 5.756846 0.000000 5.800951 2.006656 4.024453 4.653842 2.761960 2.179327 3.426634 2.834120 4.242850 4.931222 1.087200 3.922618 5.412848 2.158560 3.443468 6.018611 0.000000 2.329458 6.320009 7.035868 2.588061 5.991110 3.480431 2.155838 4.648852 4.838416 3.956766 3.926874 1.092508 6.278462 3.444654 2.190722 4.554093 5.014069 0.000000 5.504841 4.293022 2.407504 4.452998 3.054769 4.341959 4.921228 2.979926 2.178961 3.218738 5.494634 6.322220 1.102577 6.752248 7.120908 3.442241 5.561182 6.882572 0.000000 5.504219 4.295851 2.407331 4.452568 3.056160 4.342310 4.921132 2.980521 2.178917 3.218203 5.495093 6.322032 1.102560 6.752493 7.120894 3.441393 5.561936 6.882188 1.754938 0.000000 4.633308 5.418804 3.726371 3.859896 4.124284 4.649903 4.767889 3.507565 2.157805 2.490499 6.014351 6.122255 1.103274 7.111619 7.172991 2.207042 6.338369 6.447113 1.797028 1.797043 0.000000 6.054206 4.474927 6.418747 5.310425 5.125111 3.457746 3.883108 4.735490 5.951824 6.133941 2.153129 3.422921 7.352602 1.095115 2.183758 7.178072 2.469515 4.357126 7.627577 7.627894 8.106667 0.000000 4.778229 6.195049 7.647791 4.588512 6.394479 3.988744 3.428673 5.445019 6.218375 5.811982 3.450683 2.165705 7.735067 2.191538 1.094464 6.658985 4.341665 2.541626 8.194679 8.194601 8.195999 2.521126 0.000000 0.8774547 0.5753432 0.3482367 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5272 LenP2D= 18338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.54D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -719.575752943922 -719.695427441978 -0.119674498057 -719.688905681292 0.006521760687 -715.913759938071 3.775145743221 -715.913594685039 0.000165253031 -714.591149063591 1.322445621448 -716.661735396645 -2.070586333054 -697.839049116158 18.822686280486 -717.890590116450 -20.051541000292 -719.558945185592 -1.668355069142 -719.664578491145 -0.105633305553 -719.615295621587 0.049282869558 -719.805542473989 -0.190246852402 -719.950138006142 -0.144595532153 -719.973064469164 -0.022926463022 -719.987026576740 -0.013962107575 -719.989465056165 -0.002438479426 -719.989683325613 -0.000218269447 -719.989698242106 -0.000014916493 -719.989700352876 -0.000002110770 -719.989700821088 -0.000000468212 -719.989700864899 -0.000000043810 -719.989700871337 -0.000000006438 -719.989700872597 -0.000000001260 -719.989700872668 -0.000000000071 -719.989700872666 0.000000000002 -719.989700873 26 7.180527505754e+02 -3.627912869011e+03 1.216863471139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.89700059e-01 -2.53081892e-01 -1.09851515e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.037091516 -0.029298336 0.000006158 -0.001004147 0.057016693 0.000077911 -0.057303532 -0.004655666 -0.000012026 -0.034140150 0.000421229 0.000020309 0.018898795 -0.013287559 -0.000069619 -0.005266669 0.015610599 -0.000010997 0.012162157 0.009966663 -0.000001862 -0.007736439 -0.010609247 0.000047366 -0.017876418 -0.007526153 -0.000010219 0.009200249 0.003612697 -0.000020803 0.040786670 0.033686049 -0.000077246 0.018436834 -0.001348500 -0.000005471 -0.002951039 -0.035197611 -0.000023571 -0.003751348 0.000531755 0.000010053 0.014102058 -0.009917291 0.000020423 -0.001786422 -0.005282553 0.000001219 -0.017333566 -0.007779813 0.000025480 -0.001777085 -0.007602608 0.000001986 -0.005564339 0.007960570 -0.002877603 -0.005550662 0.007967350 0.002890652 0.004985528 -0.009438885 0.000012314 -0.000110964 0.005679823 -0.000005476 0.006488972 -0.000509206 0.000001022 0.057303532 0.015789372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -720.020628774351 -720.021344840404 -0.000716066053 -720.021342828964 0.000002011439 -720.021324190365 0.000018638599 -720.021352181782 -0.000027991417 -720.021354589316 -0.000002407533 -720.021301174090 0.000053415225 -720.021301302620 -0.000000128530 -720.021300890803 0.000000411817 -720.021301337363 -0.000000446560 -720.021301358400 -0.000000021037 -720.021301358976 -0.000000000576 -720.021301359100 -0.000000000124 -720.021301359094 0.000000000006 -720.021301359095 -0.000000000001 -720.021301359 15 7.168077870111e+02 -3.580402141465e+03 1.193902554779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795896 -18.795428 -18.783139 -14.213085 -14.164854 -9.995731 -9.986783 -9.978896 -9.975521 -9.972750 -9.939213 -9.937730 -9.937401 -9.930745 -9.916748 -1.106975 -1.043266 -0.947799 -0.860868 -0.806042 -0.787542 -0.739878 -0.714935 -0.694684 -0.646545 -0.616983 -0.591008 -0.556581 -0.524442 -0.502206 -0.487777 -0.472261 -0.461509 -0.451640 -0.449829 -0.430923 -0.425524 -0.406620 -0.405365 -0.390768 -0.387380 -0.364884 -0.358706 -0.347230 -0.338503 -0.312918 -0.266845 -0.265346 -0.257027 -0.255036 -0.233492 -0.231947 -0.219693 -0.150850 -0.100512 -0.082844 -0.049333 0.005364 0.046884 0.067708 0.079725 0.083847 0.090017 0.113549 0.116127 0.120534 0.129802 0.137664 0.152797 0.156744 0.160721 0.170917 0.175220 0.188778 0.200239 0.217340 0.217589 0.228215 0.232077 0.248162 0.259863 0.271991 0.285108 0.287512 0.292704 0.294420 0.314133 0.321446 0.332515 0.333372 0.339555 0.344057 0.349293 0.352845 0.373170 0.378618 0.383647 0.399233 0.402924 0.409569 0.447927 0.455976 0.470097 0.486386 0.498098 0.510676 0.546156 0.552547 0.553964 0.583991 0.586630 0.592397 0.606714 0.621475 0.648502 0.651854 0.662883 0.677873 0.684612 0.712750 0.741490 0.742708 0.777913 0.819338 0.843226 0.880363 0.892146 0.904119 0.917926 0.933586 0.946030 0.974687 0.987513 1.001208 1.011550 1.079733 1.083346 1.114865 1.132120 1.144954 1.165670 1.245749 1.261225 1.323131 1.351704 1.373197 1.413316 1.466663 1.583325 1.642188 1.766670 22.237553 22.451809 22.541064 22.559527 22.572681 22.612541 22.649769 22.657109 22.709132 22.746639 31.343721 31.404689 41.458806 41.502253 41.562285 29.116441 29.116573 29.118765 22.047293 22.045251 15.954622 15.953125 15.955227 15.952402 15.954344 15.955212 15.953859 15.955159 15.953680 15.955350 2.479065 2.358563 2.808614 1.901416 1.581661 2.068080 1.665206 1.637951 1.933093 1.747139 1.619001 1.604446 1.822609 1.443144 1.749381 1.940753 1.575525 2.110532 1.852722 1.495750 1.787230 1.608991 1.338680 1.717284 1.043498 1.506403 1.293743 1.149890 1.494271 1.483384 1.214693 2.333789 1.229328 1.498532 2.364602 2.443620 2.590878 1.923122 2.340866 2.148472 1.498125 1.716931 1.769626 2.743138 2.669549 1.651904 1.523310 1.929452 1.534175 1.522049 1.571088 1.549082 1.727593 2.264423 0.888753 1.594928 1.586356 1.592383 2.151734 1.769544 1.481573 1.742993 1.411605 1.395254 1.332161 1.578099 1.864309 1.323255 1.952390 2.450861 1.395717 1.312420 1.760419 1.395584 2.391865 1.911594 2.225258 1.492318 1.806533 2.237233 2.131595 1.517321 1.969667 2.367505 1.531513 2.076586 1.628538 2.541513 1.580825 2.349831 3.018410 2.572321 2.299108 2.071374 2.698080 2.479535 2.445129 2.819059 2.133698 2.166848 2.193150 2.399033 2.655561 2.735837 2.423545 2.381797 2.288391 2.144228 2.522204 2.803761 2.535981 2.788656 2.840543 2.732714 2.929272 2.643423 2.962600 2.798664 2.886136 2.765016 2.794016 2.538337 3.063552 2.738805 2.697556 2.999118 2.769788 2.898224 2.975763 3.027194 3.832845 3.469016 3.331291 4.819901 5.050503 5.325587 57.412424 57.408339 57.404440 57.411234 57.405887 57.398786 57.399503 57.394282 57.390220 57.379972 80.066702 80.069198 105.851607 105.846464 105.837925 7.168077870111D+02 PT1293.900S 2017-04-28T20:21:22.000+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 O O O N N C C C C C C C C C C H H H H H H H H -0.281938 -0.218016 -0.189361 -0.027993 0.030145 0.213237 0.220478 0.121401 0.382678 -0.445504 -0.293808 -0.374226 -0.791375 -0.299096 -0.192707 0.309120 0.313143 0.295123 0.263204 0.263239 0.211704 0.245786 0.244767 0.00000 -9.99573 -9.98678 -9.97890 -9.97552 -9.97275 -9.93921 -9.93773 -9.93740 -9.93074 -9.91675 -1.10698 -1.04327 -0.94780 -0.86087 -0.80604 -0.78754 -0.73988 -0.71493 -0.69468 -0.64655 -0.61698 -0.59101 -0.55658 -0.52444 -0.50221 -0.48778 -0.47226 -0.46151 -0.45164 -0.44983 -0.43092 -0.42552 -0.40662 -0.40537 -0.39077 -0.38738 -0.36488 -0.35871 -0.34723 -0.33850 -0.31292 -0.26685 -0.26535 -0.25703 -0.25504 -0.23349 -0.23195 -0.21969 -0.15085 -0.10051 -0.08284 -0.04933 0.00536 0.04688 0.06771 0.07973 0.08385 0.09002 0.11355 0.11613 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0.00028 -0.00003 0.00085 0.00095 -0.00032 0.00009 0.00069 -0.00065 0.00202 0.00142 0.00235 -0.00034 0.00011 0.00138 -0.00814 0.00240 -0.00015 -0.01114 -0.00283 -0.00159 0.00781 -0.00165 0.00473 0.00393 -0.00358 -0.00488 -0.02373 -0.00647 0.00184 0.00010 0.05601 -0.06022 -0.00002 -0.08980 0.00631 0.01618 -0.01720 -0.00011 0.08633 -0.05164 -0.00008 0.12584 0.09886 0.00007 -0.00010 -0.00002 0.00028 -0.03041 0.01747 0.01624 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00002 0.05569 0.32770 -0.61544 -0.03434 0.00077 -0.52063 -0.45772 0.07087 0.11847 -0.35092 -0.47865 0.00410 -0.40303 -0.34917 -0.05067 -0.14632 0.88904 0.01256 -0.44887 0.47657 -0.14288 0.00032 -0.23060 0.60361 0.00142 -0.13310 -0.28974 0.00993 0.59936 -0.45943 -0.00425 -0.27887 -1.59309 0.71998 -0.00429 -2.27615 0.11171 -0.07074 0.00142 -0.93806 -0.06157 0.00021 -0.08721 0.00038 0.60134 0.00106 -0.25083 0.80698 1.04965 1.00776 0.04353 -1.18702 -0.90899 1.79643 1.31962 1.70136 1.11754 0.01259 1.07354 -0.01460 0.17215 0.00171 -0.75484 -0.04403 -0.34888 -0.03384 0.04466 -0.17217 0.25640 -0.01135 0.71727 0.95992 -0.14573 1.06863 0.14066 -1.12531 0.02986 -0.67932 0.00006 0.08191 -1.65242 -2.51129 -0.94397 -1.49692 0.61123 -0.29212 1.76147 0.08988 2.13150 -1.50730 0.14372 -0.01092 0.14409 -0.08672 -0.08067 -0.05999 -0.04475 0.04183 0.01995 -0.01850 0.02584 -0.08348 -0.03701 0.00711 -0.04982 -0.01525 -0.02318 0.01085 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13275 0.85891 0.98279 0.96689 1.10982 1.07286 1.09999 0.33829 0.32325 0.40750 1.13274 0.85885 0.98726 0.93333 1.34827 0.89063 1.05691 0.43242 0.19894 0.38886 1.13275 0.85885 0.98848 0.93589 0.91037 1.32915 1.05279 0.20828 0.40815 0.38540 1.15943 0.83070 0.86692 0.67467 1.00536 0.98936 1.00523 0.08541 0.07254 0.35091 1.15966 0.83049 0.89083 0.65498 0.96880 0.96427 0.97593 0.11009 0.10644 0.31542 1.17434 0.81384 0.75283 0.45820 0.89116 0.93029 0.78598 -0.16791 -0.10934 0.21976 1.17433 0.81383 0.75923 0.39196 0.94756 0.80035 0.84127 -0.10718 -0.03020 0.21431 1.17431 0.81389 0.74950 0.44140 0.84814 0.85813 0.87201 -0.08056 -0.03607 0.22607 1.17443 0.81389 0.76092 0.41518 0.93094 0.90700 0.73206 -0.08735 -0.23665 0.19783 1.17431 0.81403 0.76070 0.50033 0.81609 0.97230 0.82744 0.15325 0.20436 0.21224 1.17438 0.81397 0.75506 0.57483 0.94933 0.92818 0.73638 0.06701 0.12149 0.22448 1.17436 0.81403 0.75438 0.55039 0.91301 0.96065 0.74914 0.10991 0.11115 0.21887 1.17419 0.81427 0.72638 0.73851 0.86824 0.92048 0.94388 0.13836 0.20245 0.24334 1.17443 0.81407 0.75673 0.55276 0.92172 0.94526 0.73355 -0.00816 0.11887 0.23466 1.17442 0.81412 0.75682 0.55335 0.94880 0.91541 0.73969 0.12101 -0.04601 0.23370 0.50874 0.19041 0.50545 0.18048 0.50536 0.19206 0.50271 0.23360 0.50271 0.23347 0.51265 0.27709 0.51423 0.24519 0.51392 0.24213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C H H H H H H H H -0.293056 -0.228196 -0.210098 -0.040546 0.023115 0.250846 0.194555 0.133191 0.391748 -0.435047 -0.345108 -0.355894 -0.770094 -0.243892 -0.211315 0.300853 0.314076 0.302572 0.263683 0.263821 0.210258 0.240581 0.243947 0.00000 8.17578069e-01 -3.76087371e-01 -9.08494965e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0781 -0.9559 -0.0023 2.2874 -87.9859 -89.6445 -87.2194 20.5905 -0.0078 -0.0121 0.2974 -1.3613 1.0639 20.5905 -0.0078 -0.0121 74.4245 7.7179 0.0074 1.4269 -8.5379 0.0320 -6.8904 -2.5215 -0.0486 0.0143 -2227.3943 -1503.0995 -93.4455 113.3344 -0.2124 129.3402 -0.1322 -0.0137 -0.0058 -653.2683 -398.1416 -275.4880 -0.0098 0.0292 -24.6565 0 -720.0213014 7.714E-9 6.488E-5 0.2210874,-1.0120677,0.7909803,15.3085344,-0.0058086,-0.0089958 C01 [X(C10H8N2O3)] 0.8175781 -0.3760874 -0.0009085 @ 0.000068249 -0.000007885 -0.000000947 -0.000049895 0.000135374 -0.000006904 -0.000166723 0.000001631 -0.000035452 0.000096208 -0.000022072 0.000001583 0.000130767 -0.000101780 0.000058970 0.000117599 0.000053724 -0.000004089 0.000033951 0.000037316 -0.000000233 -0.000172945 0.000185356 -0.000009435 0.000018928 -0.000230962 0.000000566 -0.000146188 0.000073925 -0.000002796 -0.000010443 -0.000028083 -0.000007033 -0.000014495 -0.000045104 -0.000000322 -0.000025233 0.000064601 0.000002810 -0.000010768 0.000045090 -0.000001948 0.000077507 -0.000021353 0.000001132 0.000010739 -0.000029383 0.000000724 -0.000007059 -0.000002082 0.000002943 0.000011784 -0.000003009 -0.000000161 0.000010799 -0.000019771 0.000009619 0.000014134 -0.000022982 -0.000011852 0.000017429 -0.000099207 0.000003206 -0.000015266 0.000033168 -0.000000622 0.000010922 0.000003490 0.000000242 196.11859999999996 AuxInfo=1/0/N:13,14,15,11,12,10,9,6,7,8,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:23O1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1;s2s3;;s4s6;s5s6;s8;s4s9;s6;s7;s9;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000026446 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:13,14,15,11,12,10,9,6,7,8,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:23O1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1;s2s3;;s4s6;s5s6;s8;s4s9;s6;s7;s9;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9262.inp" -scrdir="/scratch/" chk=000026446-Freq.chk nprocshared=8 mem=31GB #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 000026446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000065 0.006733 0.001196 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.330520e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.6704918626 166 392 166 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:13,14,15,11,12,10,9,6,7,8,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:23O1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1;s2s3;;s4s6;s5s6;s8;s4s9;s6;s7;s9;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.425488 0.000000 6.349283 2.261476 0.000000 1.324659 5.119483 5.059867 0.000000 5.649903 1.297585 1.298198 4.325704 0.000000 3.698517 2.879036 3.720299 2.488860 2.554331 0.000000 2.387239 4.318882 4.880235 1.428264 3.854584 1.444007 0.000000 4.178084 2.400186 2.387122 2.853589 1.472630 1.459518 2.493129 0.000000 3.653865 3.676399 2.788007 2.454675 2.494878 2.498934 2.858199 1.425728 0.000000 2.338965 4.836021 4.198981 1.371081 3.780197 2.826720 2.417371 2.437097 1.412049 0.000000 4.821639 2.744995 4.373291 3.759138 3.077600 1.438551 2.434609 2.586916 3.857855 4.260105 0.000000 2.736347 5.290239 6.189219 2.424329 5.068775 2.517467 1.418767 3.820349 4.274574 3.683395 2.835556 0.000000 4.794461 4.349029 2.633355 3.769902 3.051464 3.943400 4.366057 2.635120 1.517086 2.464617 5.214720 5.777331 0.000000 4.985749 4.077511 5.770240 4.215340 4.476174 2.476392 2.788010 3.850521 4.970890 5.061691 1.399918 2.431822 6.416734 0.000000 4.132798 5.196245 6.564267 3.709378 5.321171 2.894344 2.431126 4.350647 5.155207 4.846076 2.462746 1.396453 6.669311 1.422885 0.000000 2.490485 5.819697 4.892070 2.071143 4.684601 3.914758 3.369590 3.444833 2.195339 1.090145 5.345163 4.495450 2.661200 6.095311 5.756845 0.000000 5.800951 2.006657 4.024454 4.653841 2.761960 2.179327 3.426634 2.834121 4.242851 4.931222 1.087200 3.922618 5.412848 2.158560 3.443468 6.018610 0.000000 2.329458 6.320009 7.035868 2.588060 5.991110 3.480431 2.155838 4.648852 4.838416 3.956766 3.926874 1.092508 6.278462 3.444654 2.190722 4.554093 5.014069 0.000000 5.504841 4.293022 2.407503 4.452999 3.054770 4.341959 4.921229 2.979926 2.178962 3.218738 5.494634 6.322220 1.102577 6.752249 7.120908 3.442241 5.561183 6.882573 0.000000 5.504219 4.295850 2.407330 4.452568 3.056160 4.342310 4.921132 2.980521 2.178917 3.218202 5.495092 6.322032 1.102560 6.752493 7.120894 3.441392 5.561936 6.882187 1.754939 0.000000 4.633308 5.418804 3.726371 3.859897 4.124284 4.649904 4.767889 3.507565 2.157805 2.490499 6.014351 6.122256 1.103274 7.111620 7.172991 2.207042 6.338369 6.447113 1.797028 1.797043 0.000000 6.054206 4.474927 6.418747 5.310424 5.125110 3.457746 3.883107 4.735490 5.951824 6.133940 2.153129 3.422920 7.352602 1.095114 2.183758 7.178071 2.469515 4.357125 7.627577 7.627894 8.106667 0.000000 4.778229 6.195050 7.647792 4.588512 6.394479 3.988745 3.428672 5.445019 6.218376 5.811982 3.450684 2.165704 7.735067 2.191538 1.094465 6.658984 4.341665 2.541625 8.194680 8.194601 8.195999 2.521126 0.000000 C10H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:13,14,15,11,12,10,9,6,7,8,4,5,1,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:23O1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1;s2s3;;s4s6;s5s6;s8;s4s9;s6;s7;s9;s11;s12s14;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8774547 0.5753432 0.3482367 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5272 LenP2D= 18338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.54D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -719.592529795261 -719.522489803001 0.070039992260 -717.509472003878 2.013017799123 -719.301255245415 -1.791783241537 -719.951253776641 -0.649998531225 -719.985044931830 -0.033791155189 -719.980434135269 0.004610796561 -720.007115489538 -0.026681354269 -720.021027109380 -0.013911619842 -720.021292368712 -0.000265259332 -720.021349420051 -0.000057051339 -720.021353303504 -0.000003883452 -720.021355029003 -0.000001725499 -720.021302011083 0.000053017919 -720.021296728850 0.000005282234 -720.021302192532 -0.000005463682 -720.021302321420 -0.000000128888 -720.021302355367 -0.000000033947 -720.021302371663 -0.000000016297 -720.021302373028 -0.000000001364 -720.021302373147 -0.000000000119 -720.021302373160 -0.000000000013 -720.021302373 22 7.168077847896e+02 -3.580402131316e+03 1.193902552290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503099. IVT= 103860 IEndB= 103860 NGot= 4160749568 MDV= 4064575118 LenX= 4064575118 LenY= 4064547121 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749168 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406231. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.32D-15 1.39D-09 XBig12= 1.39D+03 3.05D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.32D-15 1.39D-09 XBig12= 1.16D+03 7.27D+00. 69 vectors produced by pass 2 Test12= 8.32D-15 1.39D-09 XBig12= 3.24D+00 1.89D-01. 69 vectors produced by pass 3 Test12= 8.32D-15 1.39D-09 XBig12= 2.69D-03 7.22D-03. 61 vectors produced by pass 4 Test12= 8.32D-15 1.39D-09 XBig12= 4.24D-07 5.45D-05. 15 vectors produced by pass 5 Test12= 8.32D-15 1.39D-09 XBig12= 3.88D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 8.32D-15 1.39D-09 XBig12= 6.41D-15 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 354 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.516 0.533 183.245 -0.023 0.014 54.712 618.096 139.531 584.630 -0.204 0.126 83.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT804.800S 2017-04-28T20:23:19.000+02:00 -18.79590 -18.79543 -18.78314 -14.21308 -14.16485 -9.99573 -9.98678 -9.97890 -9.97552 -9.97275 -9.93921 -9.93773 -9.93740 -9.93075 -9.91675 -1.10698 -1.04327 -0.94780 -0.86087 -0.80604 -0.78754 -0.73988 -0.71493 -0.69468 -0.64655 -0.61698 -0.59101 -0.55658 -0.52444 -0.50221 -0.48778 -0.47226 -0.46151 -0.45164 -0.44983 -0.43092 -0.42552 -0.40662 -0.40537 -0.39077 -0.38738 -0.36488 -0.35871 -0.34723 -0.33850 -0.31292 -0.26685 -0.26535 -0.25703 -0.25504 -0.23349 -0.23195 -0.21969 -0.15085 -0.10051 -0.08284 -0.04933 0.00536 0.04688 0.06771 0.07972 0.08385 0.09002 0.11355 0.11613 0.12053 0.12980 0.13766 0.15280 0.15674 0.16072 0.17092 0.17522 0.18878 0.20024 0.21734 0.21759 0.22821 0.23208 0.24816 0.25986 0.27199 0.28511 0.28751 0.29270 0.29442 0.31413 0.32145 0.33251 0.33337 0.33955 0.34406 0.34929 0.35285 0.37317 0.37862 0.38365 0.39923 0.40292 0.40957 0.44793 0.45598 0.47010 0.48639 0.49810 0.51068 0.54616 0.55255 0.55396 0.58399 0.58663 0.59240 0.60671 0.62147 0.64850 0.65185 0.66288 0.67787 0.68461 0.71275 0.74149 0.74271 0.77791 0.81934 0.84323 0.88036 0.89215 0.90412 0.91793 0.93359 0.94603 0.97469 0.98751 1.00121 1.01155 1.07973 1.08335 1.11486 1.13212 1.14495 1.16567 1.24575 1.26122 1.32313 1.35170 1.37320 1.41332 1.46666 1.58332 1.64219 1.76667 22.23755 22.45181 22.54106 22.55953 22.57268 22.61254 22.64977 22.65711 22.70913 22.74664 31.34372 31.40469 41.45881 41.50225 41.56228 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C H H H H H H H H -0.293056 -0.228196 -0.210098 -0.040547 0.023114 0.250847 0.194554 0.133193 0.391747 -0.435047 -0.345111 -0.355894 -0.770094 -0.243892 -0.211314 0.300853 0.314078 0.302573 0.263683 0.263821 0.210258 0.240581 0.243947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N C C C C C C C C C C -0.293056 -0.228196 -0.210098 -0.040547 0.023114 0.250847 0.194554 0.133193 0.391747 -0.134194 -0.031033 -0.053321 -0.032332 -0.003311 0.032633 0.00000 8.17930150e-01 3.75322836e-01 9.09340445e-04 2.11516000e+02 5.32589273e-01 1.83245361e+02 -2.34334433e-02 1.44821019e-02 5.47118224e+01 -67.9582 -4.1409 -0.0011 -0.0008 -0.0008 3.1518 7.1309 51.2384 107.2806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -67.9570 51.2077 107.2788 169.2743 231.7054 261.0327 275.1622 311.3196 336.2463 336.7324 360.9429 394.4500 427.3965 445.5269 508.0472 511.0579 594.1736 616.8692 634.4575 634.9933 648.0063 697.4920 749.2107 758.2078 787.7298 793.8170 865.0899 898.6368 932.6292 993.0388 1012.4867 1026.2900 1031.8178 1037.0262 1051.7865 1090.9968 1157.0989 1172.6518 1179.1013 1198.6093 1241.9298 1270.8058 1319.4016 1333.6621 1358.7591 1389.4400 1403.1497 1426.8184 1448.6764 1451.3212 1462.9799 1506.6804 1529.5892 1581.7950 1614.9763 3001.3689 3092.4128 3100.9984 3145.8278 3164.8087 3187.5287 3205.7008 3229.3649 10.0242 5.3513 4.0434 5.5398 3.6222 8.0774 1.0755 7.6688 5.9378 11.3645 3.3123 10.7649 3.4948 6.2483 3.3710 6.9950 5.2566 7.0742 6.3110 3.3215 5.8580 6.4073 7.6950 4.7502 1.3683 6.0389 1.4459 1.4003 5.7630 1.3460 1.3247 2.5742 2.0208 1.5369 2.4487 3.3102 1.9320 1.2868 5.7347 2.3196 2.4813 2.6576 3.5073 3.2770 5.1447 3.2346 1.3370 3.4046 1.0464 2.2936 1.2741 3.5241 5.0555 6.6364 6.5414 1.0364 1.0962 1.1015 1.0880 1.0937 1.0966 1.0933 1.0928 0.0273 0.0083 0.0274 0.0935 0.1146 0.3243 0.0480 0.4379 0.3955 0.7592 0.2542 0.9868 0.3761 0.7307 0.5126 1.0764 1.0934 1.5860 1.4968 0.7891 1.4493 1.8366 2.5449 1.6089 0.5003 2.2421 0.6375 0.6662 2.9534 0.7820 0.8001 1.5975 1.2676 0.9738 1.5960 2.3214 1.5241 1.0425 4.6974 1.9635 2.2549 2.5287 3.5973 3.4342 5.5962 3.6792 1.5509 4.0837 1.2938 2.8464 1.6066 4.7135 6.9689 9.7833 10.0520 5.5008 6.1763 6.2407 6.3438 6.4542 6.5644 6.6200 6.7148 0.0005 8.3033 0.2096 0.1632 0.3643 4.7954 1.5915 6.3721 0.0870 0.6781 0.9845 5.1769 3.7262 0.3388 0.1626 2.8263 17.3341 18.9484 9.5080 1.3651 0.3235 0.6964 2.2358 1.9119 88.7055 5.2654 23.5804 0.0009 1.1872 5.4090 0.1809 1.4706 24.0869 10.6621 8.8341 8.4963 59.3680 68.2365 342.1271 19.5266 74.7187 53.0322 25.2699 19.7407 66.7236 40.4356 19.0181 26.2226 13.6624 7.4623 28.1570 8.1643 72.2961 52.2759 3.2826 11.9118 3.5410 26.1298 7.9368 13.0427 7.2890 0.5406 13.2387 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.53 0.00 0.00 -0.54 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 -0.02 0.07 0.26 -0.01 -0.07 -0.26 -0.01 0.00 0.00 0.46 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 0.25 0.00 0.00 0.21 0.00 0.00 0.16 0.00 0.00 0.09 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.32 0.00 0.00 -0.18 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 -0.22 0.00 0.00 0.11 0.05 -0.17 -0.28 -0.05 0.17 -0.28 0.00 0.00 -0.53 0.00 0.00 -0.28 0.00 0.00 -0.08 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 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