Gaussian 09 GINC-KIMIK2021 CBGUSER 000096106 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 277.03929999999986 0 1 AuxInfo=1/0/N:18,16,17,12,13,9,10,11,7,14,15,8,1,2,6,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:25ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;s3;s3;s7;s7;s6;s9s11;s10s11;s1s8;s2s8;s14;s15;s16s17;s9;s10;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5962.inp" -scrdir="/scratch/" chk=000096106.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 000096106 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 14 15 7 8 6 6 11 9 10 14 15 12 19 13 20 12 13 21 22 16 17 18 23 18 24 25 1.7257 1.7256 1.3611 1.3847 1.2547 1.2548 1.42 1.3949 1.395 1.3853 1.3854 1.3948 1.0866 1.395 1.0847 1.3949 1.3949 1.087 1.0871 1.3949 1.3949 1.3948 1.0871 1.3949 1.0871 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|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 7 4 4 5 3 3 9 3 3 14 7 7 12 7 7 13 6 6 12 9 9 11 10 10 11 1 1 8 2 2 8 14 14 18 15 15 18 16 16 17 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 5 11 11 9 10 10 14 15 15 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 8 16 16 8 17 17 18 23 23 18 24 24 17 25 25 117.7043 122.0298 118.9887 118.9814 119.9865 120.0202 119.9933 119.3081 119.307 121.3849 120.014 120.2822 119.7038 119.995 124.1965 115.8085 120.0432 119.9485 120.0083 119.9892 117.9863 122.0244 120.0002 118.0229 121.9769 121.8296 118.8626 119.3077 121.8312 118.8696 119.2992 120.0 120.8975 119.1025 120.0078 120.8924 119.0997 120.0004 120.0018 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 4 4 5 5 3 3 10 10 3 3 9 9 3 3 15 15 3 3 14 14 7 7 19 19 7 7 20 20 6 6 13 13 6 6 12 12 1 1 8 8 2 2 8 8 14 14 23 23 15 15 24 24 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 8 8 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 10 14 15 12 13 12 13 12 19 12 19 13 20 13 20 1 16 1 16 2 17 2 17 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 18 23 18 23 18 24 18 24 17 25 17 25 16 25 16 25 179.9929 -0.0158 89.9937 -90.0107 0.0 179.9572 179.9739 -0.0689 179.9913 -0.0078 0.0 -179.9991 -179.9913 0.0093 0.0 -179.9994 0.0055 179.9896 -179.9901 -0.006 -0.0194 -179.9927 179.9762 0.0029 0.0 179.9918 179.9991 -0.0092 0.0 -179.9929 179.9994 0.0066 179.9572 -0.0342 0.0 -179.9914 -179.9573 0.0353 0.0 179.9926 179.9821 -0.0242 -0.0025 179.9912 -179.9655 0.032 0.0086 -179.9939 0.0139 179.9896 -179.9799 -0.0042 -0.017 -179.9927 179.9855 0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 8515 NPrTT= 43175 LenC2= 7362 LenP2D= 23820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.77D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01427 0.01894 0.01940 0.02154 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02164 0.02165 0.02183 0.02197 0.02206 0.02225 0.02245 0.02278 0.09817 0.13096 0.15526 0.16000 0.16000 0.16000 0.16003 0.16013 0.17996 0.21936 0.22022 0.23022 0.23495 0.23530 0.24437 0.24826 0.24999 0.25000 0.25000 0.25075 0.25160 0.28334 0.30097 0.32972 0.34836 0.35147 0.35151 0.35158 0.35220 0.35246 0.35503 0.38835 0.42218 0.42430 0.42653 0.42836 0.43497 0.46387 0.46478 0.46488 0.46519 0.46688 0.47016 0.47908 0.50011 0.54110 0.72956 0.81513 RFO step: Lambda=-1.63767504D-06. 1 2 0.00063154 0.00000038 0.00000829 0.00000829 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 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 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 3.41899 3.41899 2.66288 2.66395 2.44429 2.44486 2.78920 2.67464 2.67472 2.67492 2.67492 2.65077 2.06556 2.65703 2.06690 2.67470 2.66892 2.06490 2.06538 2.66090 2.66089 2.66981 2.06584 2.66981 2.06584 2.06751 2.09882 2.16159 2.06042 2.06118 2.00594 2.15599 2.12125 2.10578 2.10581 2.06584 2.08412 2.07662 2.12245 2.07778 2.10589 2.09952 2.07978 2.07838 2.12503 2.07667 2.12272 2.08380 2.08152 2.11981 2.08186 2.07737 2.08839 2.11742 2.07738 2.08837 2.11743 2.07931 2.09106 2.11281 2.07931 2.09106 2.11281 2.10705 2.08807 2.08807 -3.14156 0.00005 1.62944 -1.62907 0.00031 -3.14126 3.14097 -0.00060 -3.14155 0.00004 0.00002 -3.14157 3.14156 -0.00004 -0.00002 3.14157 -0.10812 3.03096 -3.13542 0.00366 0.10810 -3.03097 3.13540 -0.00367 0.00000 3.14158 -3.14158 -0.00001 -0.00002 3.14159 3.14158 0.00000 3.14158 0.00001 -0.00004 3.14157 -3.14158 0.00000 0.00004 -3.14156 3.13705 -0.00082 -0.00201 -3.13988 -3.13702 0.00083 0.00203 3.13988 0.00028 -3.13824 3.13811 -0.00042 -0.00029 3.13824 -3.13810 0.00043 0.00015 0.00015 0.00046 -0.00048 -0.00029 -0.00030 0.00013 -0.00007 -0.00005 0.00012 0.00012 0.00008 0.00002 0.00013 0.00003 0.00004 0.00008 0.00003 0.00002 0.00004 0.00004 0.00011 0.00002 0.00011 0.00002 0.00001 0.00000 0.00016 -0.00008 -0.00007 -0.00006 -0.00005 0.00011 0.00007 0.00007 -0.00014 -0.00004 0.00003 0.00000 -0.00006 0.00010 -0.00004 0.00000 0.00004 -0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00008 0.00009 -0.00001 -0.00008 0.00009 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -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 0.00000 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 0.00034 0.00035 0.00071 -0.00069 -0.00045 -0.00047 -0.00015 -0.00027 -0.00027 -0.00026 -0.00026 -0.00002 -0.00006 -0.00001 -0.00012 -0.00013 -0.00017 -0.00008 -0.00008 -0.00024 -0.00024 -0.00001 -0.00011 -0.00001 -0.00011 -0.00007 -0.00018 -0.00007 0.00016 0.00008 0.00000 -0.00029 0.00029 0.00034 0.00035 -0.00060 -0.00015 -0.00013 0.00028 -0.00013 0.00025 -0.00013 -0.00010 -0.00008 0.00018 -0.00009 0.00016 -0.00007 -0.00011 0.00011 0.00000 -0.00002 -0.00047 0.00049 -0.00002 -0.00047 0.00049 -0.00010 0.00018 -0.00008 -0.00010 0.00018 -0.00008 -0.00017 0.00009 0.00009 0.00000 0.00000 -0.00045 0.00046 -0.00042 -0.00043 0.00047 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00071 0.00043 -0.00025 -0.00052 -0.00071 -0.00043 0.00025 0.00052 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00008 -0.00006 0.00035 0.00022 -0.00007 0.00006 -0.00035 -0.00022 -0.00017 0.00020 -0.00004 0.00033 0.00017 -0.00020 0.00004 -0.00033 0.00062 0.00062 0.00073 -0.00072 -0.00005 -0.00004 0.00058 0.00002 0.00001 0.00047 0.00046 0.00019 0.00008 0.00031 0.00015 0.00021 0.00029 0.00015 0.00011 0.00022 0.00022 0.00027 0.00013 0.00027 0.00013 0.00010 -0.00004 0.00085 -0.00050 -0.00034 -0.00036 -0.00004 0.00041 0.00021 0.00021 -0.00044 -0.00020 0.00024 -0.00004 -0.00031 0.00037 -0.00006 -0.00001 0.00013 -0.00012 0.00009 -0.00018 0.00009 0.00014 -0.00025 0.00012 -0.00019 -0.00006 0.00025 -0.00019 -0.00006 0.00025 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00007 0.00004 0.00004 0.00002 0.00000 0.00011 -0.00004 -0.00002 -0.00003 0.00013 0.00011 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00011 0.00028 -0.00001 0.00039 0.00011 -0.00028 0.00001 -0.00038 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00040 -0.00036 0.00000 -0.00003 0.00039 0.00036 0.00040 -0.00035 0.00036 -0.00039 -0.00040 0.00035 -0.00037 0.00038 0.00096 0.00096 0.00144 -0.00141 -0.00051 -0.00051 0.00043 -0.00025 -0.00025 0.00021 0.00021 0.00017 0.00002 0.00030 0.00004 0.00008 0.00013 0.00007 0.00003 -0.00002 -0.00002 0.00026 0.00002 0.00026 0.00002 0.00003 -0.00022 0.00072 -0.00040 -0.00032 -0.00036 -0.00034 0.00070 0.00056 0.00056 -0.00103 -0.00034 0.00011 0.00024 -0.00044 0.00062 -0.00018 -0.00011 0.00005 0.00006 0.00000 -0.00002 0.00002 0.00002 -0.00014 0.00012 -0.00021 -0.00053 0.00074 -0.00021 -0.00053 0.00074 -0.00010 0.00016 -0.00005 -0.00010 0.00015 -0.00005 -0.00024 0.00012 0.00012 0.00002 0.00000 -0.00034 0.00042 -0.00044 -0.00046 0.00059 0.00057 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00060 0.00071 -0.00025 -0.00014 -0.00060 -0.00071 0.00026 0.00014 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00008 -0.00002 -0.00004 -0.00014 -0.00008 0.00002 0.00004 0.00014 0.00023 -0.00015 0.00032 -0.00005 -0.00022 0.00015 -0.00032 0.00005 3.41995 3.41996 2.66432 2.66254 2.44378 2.44435 2.78963 2.67440 2.67446 2.67513 2.67513 2.65094 2.06558 2.65733 2.06694 2.67477 2.66905 2.06497 2.06541 2.66087 2.66087 2.67007 2.06587 2.67007 2.06587 2.06754 2.09860 2.16231 2.06002 2.06086 2.00558 2.15565 2.12195 2.10633 2.10637 2.06481 2.08377 2.07672 2.12269 2.07735 2.10651 2.09933 2.07966 2.07843 2.12509 2.07667 2.12270 2.08382 2.08154 2.11967 2.08198 2.07717 2.08785 2.11816 2.07717 2.08784 2.11817 2.07921 2.09121 2.11275 2.07921 2.09121 2.11276 2.10680 2.08819 2.08819 -3.14154 0.00005 1.62910 -1.62865 -0.00013 3.14147 3.14156 -0.00003 -3.14156 0.00003 0.00003 -3.14157 3.14156 -0.00004 -0.00003 3.14156 -0.10752 3.03167 -3.13567 0.00352 0.10750 -3.03168 3.13565 -0.00353 0.00000 3.14158 -3.14159 -0.00001 0.00001 -3.14159 -3.14158 0.00000 3.14158 0.00000 -0.00002 3.14158 -3.14159 0.00001 0.00001 -3.14157 3.13713 -0.00084 -0.00205 -3.14002 -3.13710 0.00085 0.00207 3.14002 0.00051 -3.13839 3.13843 -0.00047 -0.00051 3.13839 -3.13842 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000484 0.000088 0.002501 0.000632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.545652e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 14 15 7 8 6 6 11 9 10 14 15 12 19 13 20 12 13 21 22 16 17 18 23 18 24 25 1.8093 1.8093 1.4091 1.4097 1.2935 1.2938 1.476 1.4154 1.4154 1.4155 1.4155 1.4027 1.093 1.406 1.0938 1.4154 1.4123 1.0927 1.0929 1.4081 1.4081 1.4128 1.0932 1.4128 1.0932 1.0941 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 = 0.0|-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 = 0.0|-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 A40 7 4 4 5 3 3 9 3 3 14 7 7 12 7 7 13 6 6 12 9 9 11 10 10 11 1 1 8 2 2 8 14 14 18 15 15 18 16 16 17 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 5 11 11 9 10 10 14 15 15 12 19 19 13 20 20 12 13 13 11 21 21 11 22 22 8 16 16 8 17 17 18 23 23 18 24 24 17 25 25 120.2535 123.8499 118.0533 118.0967 114.9321 123.5289 121.5389 120.6523 120.6541 118.3641 119.4112 118.9813 121.6075 119.0482 120.6585 120.2934 119.1624 119.0824 121.7552 118.9845 121.6228 119.3928 119.2621 121.4561 119.2819 119.0248 119.6557 121.3194 119.0254 119.6549 121.3196 119.136 119.8088 121.0549 119.1358 119.8088 121.0551 120.7248 119.6374 119.6375 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 8 8 7 7 4 4 5 5 3 3 10 10 3 3 9 9 3 3 15 15 3 3 14 14 7 7 19 19 7 7 20 20 6 6 13 13 6 6 12 12 1 1 8 8 2 2 8 8 14 14 23 23 15 15 24 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 8 8 11 11 11 11 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 10 14 15 12 13 12 13 12 19 12 19 13 20 13 20 1 16 1 16 2 17 2 17 11 21 11 21 11 22 11 22 9 21 9 21 10 22 10 22 18 23 18 23 18 24 18 24 17 25 17 25 16 25 16 -179.9982 0.0028 93.36 -93.3391 0.0176 180.0193 179.9641 -0.0343 -179.9976 0.0021 0.0014 -179.9989 179.9979 -0.0025 -0.001 179.9987 -6.1948 173.6612 -179.6463 0.2097 6.1936 -173.6615 179.6449 -0.2102 0.0002 179.9991 -179.9995 -0.0006 -0.001 -180.0001 -180.0006 0.0003 179.9996 0.0006 -0.0022 179.9989 -179.9992 0.0 0.0026 -179.9983 179.7399 -0.047 -0.1152 -179.9021 -179.7381 0.0477 0.1161 179.9019 0.0161 -179.8081 179.8003 -0.0238 -0.0165 179.8076 -179.7996 -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|-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 0 277.03929999999986 AuxInfo=1/0/N:18,16,17,12,13,9,10,11,7,14,15,8,1,2,6,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:25ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;s3;s3;s7;s7;s6;s9s11;s10s11;s1s8;s2s8;s14;s15;s16s17;s9;s10;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.438704 0.000000 2.984507 2.984558 0.000000 7.600049 7.599919 6.276239 0.000000 7.277011 7.278338 6.275105 2.195192 0.000000 6.805444 6.806037 5.570910 1.254735 1.254784 0.000000 3.509416 3.509868 1.361117 4.941837 4.940707 4.209793 0.000000 2.723743 2.723771 1.384701 7.208064 6.823348 6.334516 2.350000 0.000000 4.425906 4.426112 2.386675 4.122708 4.721389 3.714469 1.394897 3.636763 0.000000 3.785164 3.786412 2.387157 4.721616 4.120821 3.713911 1.394984 2.702856 2.416026 0.000000 5.557261 5.558433 4.150911 2.306022 2.305977 1.419999 2.789794 4.949186 2.415831 2.416071 0.000000 5.373350 5.373979 3.658603 2.728652 3.570212 2.438311 2.416155 4.765788 1.394842 2.789964 1.394870 0.000000 4.859182 4.860661 3.658903 3.569438 2.726581 2.437144 2.416112 4.097809 2.789671 1.394972 1.394864 2.416082 0.000000 1.725683 4.014737 2.390516 7.808306 7.275326 6.887378 3.190233 1.385336 4.446551 3.308943 5.559525 5.489812 4.616845 0.000000 4.014794 1.725624 2.390566 7.808150 7.275790 6.887528 3.190408 1.385408 4.446604 3.309479 5.559947 5.490017 4.617423 2.416102 0.000000 2.692170 4.515270 3.662702 8.910606 8.120125 7.897189 4.432193 2.399343 5.755612 4.282311 6.633041 6.730872 5.524104 1.394929 2.789856 0.000000 4.515146 2.692151 3.662607 8.910349 8.120418 7.897196 4.432186 2.399236 5.755532 4.282583 6.633266 6.730917 5.524453 2.789673 1.394854 2.415902 0.000000 3.993949 3.994066 4.155134 9.413390 8.511349 8.356512 4.937373 2.770433 6.309046 4.694071 7.109411 7.272438 5.926093 2.415945 2.416070 1.394763 1.394874 0.000000 4.719228 4.718920 2.634109 4.777822 5.680113 4.587249 2.157542 4.010991 1.086584 3.402635 3.398555 2.151341 3.876245 4.840233 4.840094 6.197932 6.197713 6.775378 0.000000 3.640515 3.641991 2.700275 5.644614 4.718062 4.543517 2.196197 2.428213 3.425249 1.084663 3.368856 3.872533 2.107111 2.840656 2.841385 3.526198 3.526635 3.823419 4.336783 0.000000 6.210536 6.210861 4.517533 2.462061 3.947054 2.699811 3.387207 5.722400 2.133131 3.876511 2.176098 1.087033 3.414358 6.453378 6.453457 7.735976 7.735924 8.303284 2.443417 4.959474 0.000000 5.397734 5.399393 4.518557 3.944515 2.457905 2.697155 3.387595 4.703984 3.876353 2.133740 2.175697 3.414166 1.087146 5.081371 5.082024 5.771856 5.772300 6.088095 4.962928 2.378022 4.335706 0.000000 2.845587 5.602126 4.550969 9.538730 8.680477 8.517737 5.257964 3.392169 6.533398 5.050464 7.310698 7.455641 6.197455 2.164480 3.876853 1.087093 3.394939 2.145239 6.973266 4.288649 8.446383 6.365791 0.000000 5.601991 2.845540 4.550878 9.538407 8.681067 8.517851 5.258022 3.392059 6.533346 5.050953 7.311156 7.455800 6.198100 3.876660 2.164350 3.394892 1.087083 2.145300 6.972985 4.289361 8.446386 6.366601 4.281503 0.000000 4.846267 4.846304 5.241296 10.352292 9.315470 9.255504 5.996527 3.856594 7.376483 5.656571 8.058780 8.301010 6.818437 3.400264 3.400319 2.154097 2.154153 1.086161 7.860322 4.714458 9.344748 6.863553 2.466624 2.466618 0.000000 0.5879434 0.1980757 0.1751869 -14.20947 -10.00918 -10.00474 -9.99516 -9.99513 -9.96893 -9.94521 -9.94509 -9.94455 -9.94074 -9.94045 -9.93415 -9.93358 -9.21758 -9.21757 -7.04336 -7.04335 -7.02943 -7.02942 -7.02853 -7.02852 -1.13902 -1.05372 -0.96822 -0.87115 -0.84682 -0.83250 -0.79242 -0.76584 -0.72618 -0.71650 -0.69819 -0.65852 -0.60615 -0.59380 -0.58830 -0.55477 -0.53920 -0.49260 -0.48829 -0.48526 -0.48122 -0.47633 -0.44269 -0.43432 -0.43083 -0.42877 -0.41566 -0.40184 -0.39883 -0.39474 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1.38165 1.41965 1.47686 1.55732 1.78300 1.81046 5.85348 5.85834 5.87405 5.88056 5.89152 5.89333 8.87130 8.89071 22.21647 22.27344 22.49805 22.51878 22.53270 22.54535 22.60848 22.61812 22.62664 22.68728 22.75827 22.76628 31.35609 41.46969 41.55313 41.58897 217.79207 217.81657 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73699 -100.73698 -18.84049 -18.78768 -18.78758 -14.20947 -10.00918 -10.00474 -9.99516 -9.99513 -9.96893 -9.94521 -9.94509 -9.94455 -9.94074 -9.94045 -9.93415 -9.93358 -9.21758 -9.21757 -7.04336 -7.04335 -7.02943 -7.02942 -7.02853 -7.02852 -1.13902 -1.05372 -0.96822 -0.87115 -0.84682 -0.83250 -0.79242 -0.76584 -0.72618 -0.71650 -0.69819 -0.65852 -0.60615 -0.59380 -0.58830 -0.55477 -0.53920 -0.49260 -0.48829 -0.48526 -0.48122 -0.47633 -0.44269 -0.43432 -0.43083 -0.42877 -0.41566 -0.40184 -0.39883 -0.39474 -0.37853 -0.36531 -0.36506 -0.35442 -0.33316 -0.32763 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97481 1.00909 1.09434 0.91947 1.80070 1.78655 1.80115 0.22709 0.22810 0.22711 0.90163 0.72368 0.90686 0.88926 0.59325 0.89816 0.74383 1.22402 0.97481 1.00909 1.09435 0.91945 1.80071 1.78652 1.80118 0.22709 0.22810 0.22711 0.90169 0.72329 0.90721 0.88934 0.59262 0.89866 1.13215 0.85949 0.93522 0.89395 0.98473 1.32328 1.18683 0.13431 0.44897 0.34222 1.13267 0.85890 0.98450 0.91993 1.09145 1.04584 1.18580 0.28786 0.36555 0.33656 1.13266 0.85890 0.98433 0.91972 1.37209 1.04677 0.90474 0.44362 0.36601 0.17997 1.15952 0.83050 0.89780 0.58218 1.01989 0.98200 0.97042 0.15692 0.30690 0.06535 1.17441 0.81395 0.78570 0.24274 0.80248 0.80570 0.95284 -0.08789 0.18679 -0.04021 1.17427 0.81384 0.76662 0.22149 0.82725 0.94973 0.82057 0.09789 -0.32537 0.08562 1.17429 0.81409 0.74854 0.54629 0.90946 0.79031 0.95385 -0.00206 0.23409 0.17347 1.17427 0.81407 0.75220 0.49632 0.94731 0.79917 0.91761 0.09512 0.25410 0.05118 1.17425 0.81399 0.76799 0.30390 0.82148 0.87211 0.94161 -0.07858 0.22090 -0.22660 1.17436 0.81405 0.75746 0.54550 0.95705 0.73882 0.93122 0.13157 0.20966 0.08016 1.17436 0.81399 0.75560 0.56554 0.91866 0.73599 0.97102 0.09336 0.20708 0.16076 1.17430 0.81388 0.74448 0.66399 0.90020 0.83561 0.88579 0.13783 -0.02485 0.19709 1.17430 0.81388 0.74448 0.66393 0.90024 0.83540 0.88599 0.13788 -0.02498 0.19720 1.17434 0.81406 0.75350 0.51267 0.84925 0.95492 0.83046 0.08591 0.12316 0.12754 1.17434 0.81406 0.75350 0.51269 0.84926 0.95484 0.83052 0.08593 0.12288 0.12774 1.17437 0.81413 0.75664 0.52594 0.87132 0.91375 0.84166 0.17786 -0.05354 0.18949 0.51300 0.21815 0.51546 0.20949 0.50987 0.19688 0.51045 0.20045 0.51368 0.21977 0.51369 0.21978 0.51683 0.23462 7.1133 -0.0009 0.3906 7.1240 -132.9735 -115.2987 -113.3279 -0.0190 18.2246 -0.0025 -12.4401 5.2346 7.2054 -0.0190 18.2246 -0.0025 164.8965 -0.0483 4.7248 -23.2055 -0.0423 5.6667 -14.6236 0.0317 12.7582 -0.0238 -6411.8118 -1394.1472 -747.7049 -0.2965 364.7540 -0.1372 -0.2746 97.0193 -0.3496 -1114.1056 -1077.8007 -366.0934 0.0371 23.2640 -0.1109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.03929999999986 AuxInfo=1/0/N:18,16,17,12,13,9,10,11,7,14,15,8,1,2,6,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:25ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;s3;s3;s7;s7;s6;s9s11;s10s11;s1s8;s2s8;s14;s15;s16s17;s9;s10;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.559994 0.000000 3.038281 3.038338 0.000000 7.772529 7.772192 6.358597 0.000000 7.500759 7.500400 6.396137 2.282795 0.000000 6.994974 6.994255 5.665703 1.293463 1.293766 0.000000 3.597007 3.596745 1.409135 5.000762 5.000110 4.259616 0.000000 2.786073 2.786083 1.409699 7.407010 7.074145 6.550488 2.444294 0.000000 4.481087 4.480987 2.381258 4.177680 4.804586 3.774966 1.415361 3.692231 0.000000 3.948749 3.948097 2.488444 4.807382 4.178948 3.777367 1.415398 2.901432 2.470296 0.000000 5.687889 5.687259 4.190047 2.376397 2.377188 1.475981 2.783636 5.099500 2.427985 2.431656 0.000000 5.466316 5.465993 3.678199 2.775596 3.654044 2.493554 2.433271 4.872842 1.402727 2.844610 1.415388 0.000000 5.039736 5.038973 3.748645 3.649855 2.773341 2.489917 2.431638 4.305459 2.838528 1.406037 1.412332 2.470246 0.000000 1.809254 4.097719 2.454703 8.119465 7.653564 7.220648 3.348334 1.415507 4.569959 3.596381 5.818230 5.684603 4.936996 0.000000 4.097713 1.809254 2.454727 8.119310 7.653393 7.220328 3.348198 1.415509 4.569906 3.596052 5.817946 5.684455 4.936639 2.431275 0.000000 2.788750 4.629477 3.745963 9.355783 8.675237 8.377304 4.640463 2.461398 5.926431 4.673682 7.015784 7.007252 5.986502 1.408086 2.820238 0.000000 4.629482 2.788738 3.745980 9.355643 8.675078 8.377021 4.640362 2.461401 5.926388 4.673422 7.015542 7.007129 5.986199 2.820243 1.408084 2.455935 0.000000 4.101499 4.101489 4.237222 9.909583 9.137120 8.892651 5.157972 2.831858 6.491249 5.119821 7.536292 7.574943 6.440105 2.432258 2.432255 1.412803 1.412803 0.000000 4.695779 4.695975 2.559273 4.860526 5.787822 4.673625 2.167294 3.968473 1.093045 3.447809 3.433354 2.183925 3.931046 4.846729 4.846806 6.220183 6.220244 6.795729 0.000000 3.788233 3.787489 2.761388 5.778862 4.840390 4.661029 2.185972 2.603217 3.460236 1.093757 3.427788 3.938328 2.173644 3.119389 3.118977 3.950398 3.950063 4.297591 4.345631 0.000000 6.312971 6.312730 4.563577 2.431365 3.976766 2.692061 3.436997 5.841052 2.183794 3.936876 2.171504 1.092699 3.449363 6.652392 6.652281 8.005249 8.005154 8.594885 2.548517 5.030632 0.000000 5.656783 5.655878 4.663657 3.969967 2.425081 2.685503 3.435470 4.999034 3.931023 2.185257 2.167763 3.449296 1.092949 5.507569 5.507145 6.389695 6.389319 6.781130 5.023753 2.528137 4.333014 0.000000 2.914243 5.722594 4.620868 10.002397 9.269107 9.019138 5.453658 3.446411 6.694563 5.433626 7.704749 7.731273 6.670676 2.169838 3.913382 1.093198 3.450948 2.187363 6.981638 4.704766 8.712647 7.009066 0.000000 5.722599 2.914223 4.620890 10.002165 9.268848 9.018673 5.453507 3.446413 6.694495 5.433231 7.704360 7.731074 6.670197 3.913387 2.169836 3.450949 1.093197 2.187365 6.981731 4.704272 8.712491 7.008463 4.362478 0.000000 4.961639 4.961628 5.330801 10.920430 10.036312 9.867522 6.234971 3.925937 7.579397 6.114989 8.544062 8.641645 7.392398 3.423832 3.423830 2.172964 2.172965 1.094081 7.888830 5.224297 9.671278 7.642623 2.517814 2.517819 0.000000 0.5904840 0.1834735 0.1608392 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= 205 205 205 205 205 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8515 NPrTT= 43175 LenC2= 7258 LenP2D= 23335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.53D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1660.40519651799 -1660.39771737522 0.007479142770 -1660.76369405316 -0.365976677934 -1660.77637593809 -0.012681884934 -1660.79855208881 -0.022176150720 -1660.79996499582 -0.001412907008 -1660.80040052062 -0.000435524795 -1660.80049981817 -0.000099297559 -1660.80053669867 -0.000036880498 -1660.80078453466 -0.000247835992 -1660.80078511344 -0.000000578773 -1660.80078497631 0.000000137131 -1660.80078547960 -0.000000503297 -1660.80078552357 -0.000000043963 -1660.80078552825 -0.000000004684 -1660.80078553108 -0.000000002834 -1660.80078553112 -0.000000000040 -1660.80078553112 0.000000000006 -1660.80078553 18 1.656208842916e+03 -6.880571291377e+03 2.080981627017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 939524096 MDV= 693937587 LenX= 693937587 LenY= 693893046 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.79859539e+00 -3.34756693e-04 1.53673892e-01 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 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.016273195 -0.031239799 -0.013697242 -0.016276078 0.031294915 -0.013623181 0.010654923 0.000061122 -0.034622502 -0.036456121 0.000114252 -0.038724576 -0.000096717 -0.000082761 0.053293074 0.001015310 -0.000082359 -0.000699117 -0.010091794 -0.000032798 0.012890179 -0.010135642 0.000047850 -0.009659404 -0.003163664 0.000009257 -0.013014936 -0.011034950 -0.000036867 0.019850984 0.017425205 0.000055604 -0.005472168 0.000035614 0.000035048 -0.017557251 0.008297257 -0.000017666 0.011091771 0.020913230 0.008205044 0.015298753 0.020878924 -0.008337416 0.015246632 0.008927376 -0.009809247 0.006527259 0.008998749 0.009752862 0.006602774 0.004359070 0.000061929 0.004273115 0.002789248 0.000006298 -0.004315999 0.007858886 0.000001442 -0.001128610 -0.006276863 -0.000002889 0.001687831 -0.006079986 -0.000005221 0.003023273 -0.000083330 -0.005680495 -0.000340482 -0.000073758 0.005685664 -0.000316026 0.003888306 -0.000003769 0.003385850 0.053293074 0.013689480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1660.82134071482 -1660.82337190210 -0.002031187275 -1660.82337206396 -0.000000161862 -1660.82337908449 -0.000007020533 -1660.82336323060 0.000015853894 -1660.82340250464 -0.000039274045 -1660.82370712401 -0.000304619372 -1660.82370795143 -0.000000827418 -1660.82370789679 0.000000054639 -1660.82370799106 -0.000000094268 -1660.82370800525 -0.000000014192 -1660.82370801571 -0.000000010459 -1660.82370801611 -0.000000000397 -1660.82370801616 -0.000000000048 -1660.82370801617 -0.000000000018 -1660.82370802 15 1.654852513164e+03 -6.801904733269e+03 2.042645756423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 939524096 MDV= 693937587 LenX= 693937587 LenY= 693893046 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V V V V V V V V V -100.733280 -100.733277 -18.842772 -18.796666 -18.796501 -14.208333 -10.017979 -10.009591 -10.004536 -10.004512 -9.976640 -9.954001 -9.953884 -9.953494 -9.947337 -9.945689 -9.943502 -9.939813 -9.212083 -9.212074 -7.038254 -7.038252 -7.024055 -7.024053 -7.023364 -7.023362 -1.105274 -1.028737 -0.949681 -0.853359 -0.823360 -0.821355 -0.780638 -0.753390 -0.720718 -0.712184 -0.699311 -0.651358 -0.603419 -0.586065 -0.585376 -0.552764 -0.531644 -0.493664 -0.479123 -0.478327 -0.468966 -0.465745 -0.437681 -0.432035 -0.431349 -0.421738 -0.415229 -0.402019 -0.396582 -0.391040 -0.376543 -0.364384 -0.361658 -0.341477 -0.334721 -0.323205 -0.305354 -0.297531 -0.292203 -0.268753 -0.260637 -0.256194 -0.253698 -0.250263 -0.238916 -0.235224 -0.135172 -0.083232 -0.082727 -0.071115 -0.066395 -0.045568 -0.017262 0.042983 0.051979 0.059801 0.073725 0.095292 0.103966 0.109850 0.114452 0.121597 0.135001 0.139323 0.148272 0.161751 0.174525 0.181464 0.201705 0.202342 0.209193 0.216752 0.236021 0.245589 0.248741 0.255643 0.278043 0.280781 0.301087 0.303474 0.308115 0.310328 0.318565 0.322841 0.328241 0.329988 0.342460 0.344643 0.350647 0.357232 0.358333 0.366113 0.375774 0.380767 0.390645 0.390771 0.398010 0.406472 0.414518 0.426947 0.437760 0.446936 0.455842 0.476246 0.494374 0.495437 0.514895 0.528644 0.536068 0.543003 0.564832 0.572420 0.573066 0.589612 0.596637 0.625241 0.634601 0.637749 0.664609 0.671852 0.674071 0.686751 0.687289 0.706985 0.722668 0.726766 0.733558 0.759548 0.793532 0.823867 0.850040 0.852144 0.872492 0.881225 0.887621 0.907667 0.916547 0.931644 0.941223 0.984008 1.004609 1.014545 1.034781 1.053674 1.081800 1.133118 1.147313 1.161976 1.202229 1.217567 1.237186 1.326752 1.378983 1.402477 1.452170 1.544854 1.745696 1.779884 5.855438 5.860263 5.876372 5.886649 5.891965 5.894570 8.811187 8.842305 22.208571 22.252631 22.489975 22.499477 22.518849 22.540752 22.586935 22.603716 22.604381 22.677264 22.730573 22.737737 31.347820 41.450559 41.540943 41.557736 217.717358 217.753541 137.016852 137.016853 29.115109 29.116873 29.116979 22.046888 15.955510 15.957135 15.954318 15.956523 15.954645 15.955207 15.954442 15.956014 15.954442 15.954625 15.954242 15.954161 21.398464 21.398451 20.478865 20.478871 20.497916 20.497918 20.498391 20.498392 2.491844 2.542505 2.816192 1.876360 1.633502 2.542994 2.450395 1.919166 1.727041 1.887208 2.137174 2.029373 1.719173 1.799685 1.698577 1.824677 1.377702 2.169412 1.432218 1.715479 1.657839 1.695927 1.923303 2.235062 1.296941 1.787451 1.287955 1.491286 1.526336 1.467269 1.581692 1.576634 1.745447 1.751740 1.607548 1.661486 1.912627 2.391819 2.465179 1.770504 1.848933 1.924625 2.220203 1.780813 1.802846 2.586029 2.493514 1.639432 1.566419 1.441111 2.761888 1.950515 2.775530 2.270204 2.011216 2.806670 1.865750 1.792825 1.768404 1.237949 1.353529 1.364475 1.480453 1.948291 1.933206 2.468200 1.171381 1.585385 1.809350 1.826327 1.790044 1.242529 1.696896 1.349963 2.524010 1.410059 1.285873 1.440610 1.472430 2.033313 1.720636 1.351356 1.536542 1.648764 2.431057 1.553623 1.600750 1.855734 1.577481 1.740894 1.832350 1.703120 2.140816 2.442525 1.500135 2.171392 2.100141 2.055199 1.985682 1.969826 1.543254 2.019317 2.122687 1.727705 2.436233 2.638274 2.306363 2.033970 2.592824 2.429772 3.137438 2.959053 1.889836 2.407565 2.809472 2.342061 2.655422 3.097449 2.317280 2.777724 2.701596 2.430412 3.050435 2.510766 2.530376 2.817592 2.637508 2.742953 2.649864 2.244622 2.467451 2.933218 2.913990 2.719455 2.776487 2.801219 3.069889 2.860781 2.888720 3.050091 3.017109 3.069024 3.107261 2.902361 2.939913 2.899112 3.343762 2.893782 2.843946 3.199124 2.876804 2.774025 3.884458 3.118014 3.131941 4.790945 5.362872 5.497997 16.515331 16.514291 16.576441 16.576797 16.514758 16.512938 34.878974 34.896830 57.407664 57.407156 57.410272 57.405903 57.407394 57.406958 57.394447 57.395327 57.393820 57.398521 57.383829 57.383406 80.066494 105.852010 105.839840 105.838634 561.962130 562.001846 1.654852513164D+03 PT1305.300S 2017-06-29T14:58:07.000+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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H 0.050895 0.050943 -0.241146 -0.209058 -0.208816 0.028532 0.363471 0.568098 -0.342336 -0.301347 0.388951 -0.339851 -0.396376 -0.328314 -0.328329 -0.225805 -0.225760 -0.211630 0.268849 0.275049 0.293247 0.289094 0.266551 0.266534 0.248554 0.00000 -14.20833 -10.01798 -10.00959 -10.00454 -10.00451 -9.97664 -9.95400 -9.95388 -9.95349 -9.94734 -9.94569 -9.94350 -9.93981 -9.21208 -9.21207 -7.03825 -7.03825 -7.02405 -7.02405 -7.02336 -7.02336 -1.10527 -1.02874 -0.94968 -0.85336 -0.82336 -0.82136 -0.78064 -0.75339 -0.72072 -0.71218 -0.69931 -0.65136 -0.60342 -0.58607 -0.58538 -0.55276 -0.53164 -0.49366 -0.47912 -0.47833 -0.46897 -0.46574 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1.05367 1.08180 1.13312 1.14731 1.16198 1.20223 1.21757 1.23719 1.32675 1.37898 1.40248 1.45217 1.54485 1.74570 1.77988 5.85544 5.86026 5.87637 5.88665 5.89197 5.89457 8.81119 8.84231 22.20857 22.25263 22.48998 22.49948 22.51885 22.54075 22.58693 22.60372 22.60438 22.67726 22.73057 22.73774 31.34782 41.45056 41.54094 41.55774 217.71736 217.75354 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73328 -100.73328 -18.84277 -18.79667 -18.79650 -14.20833 -10.01798 -10.00959 -10.00454 -10.00451 -9.97664 -9.95400 -9.95388 -9.95349 -9.94734 -9.94569 -9.94350 -9.93981 -9.21208 -9.21207 -7.03825 -7.03825 -7.02405 -7.02405 -7.02336 -7.02336 -1.10527 -1.02874 -0.94968 -0.85336 -0.82336 -0.82136 -0.78064 -0.75339 -0.72072 -0.71218 -0.69931 -0.65136 -0.60342 -0.58607 -0.58538 -0.55276 -0.53164 -0.49366 -0.47912 -0.47833 -0.46897 -0.46574 -0.43768 -0.43204 -0.43135 -0.42174 -0.41523 -0.40202 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148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97501 1.00956 1.09449 0.92506 1.79961 1.78627 1.80127 0.22743 0.22853 0.22749 0.88462 0.71461 0.90375 0.88900 0.63569 0.92714 0.74385 1.22400 0.97501 1.00956 1.09449 0.92506 1.79961 1.78624 1.80130 0.22743 0.22853 0.22749 0.88460 0.71423 0.90416 0.88897 0.63517 0.92769 1.13226 0.85940 0.94038 0.90993 0.96357 1.32688 1.16176 0.15752 0.45568 0.35986 1.13276 0.85883 0.99086 0.93063 1.12722 1.04285 1.11573 0.32298 0.37425 0.31804 1.13276 0.85883 0.99073 0.93036 1.35718 1.04398 0.88499 0.44762 0.37484 0.19340 1.15966 0.83047 0.89435 0.64683 0.99979 0.96197 0.94690 0.16556 0.31467 0.05807 1.17452 0.81399 0.78447 0.30507 0.76613 0.79883 0.94841 -0.09243 0.19333 -0.07817 1.17435 0.81396 0.76398 0.27267 0.81047 0.92910 0.81740 0.08989 -0.30428 0.11541 1.17433 0.81410 0.75011 0.56056 0.90634 0.78123 0.94507 0.01543 0.23405 0.16053 1.17432 0.81411 0.75082 0.52125 0.93751 0.79429 0.90723 0.08376 0.25298 0.05386 1.17437 0.81404 0.76636 0.35896 0.78744 0.85851 0.93693 -0.08236 0.22817 -0.22508 1.17439 0.81407 0.75743 0.55494 0.95071 0.73647 0.92407 0.12174 0.21400 0.08124 1.17439 0.81404 0.75619 0.56936 0.91113 0.73583 0.96323 0.07863 0.21129 0.13890 1.17446 0.81390 0.74393 0.70526 0.88963 0.79686 0.86065 0.09680 -0.01844 0.20218 1.17446 0.81390 0.74393 0.70524 0.88962 0.79665 0.86088 0.09680 -0.01853 0.20228 1.17438 0.81410 0.75455 0.52282 0.85884 0.94971 0.80844 0.06557 0.11540 0.16336 1.17438 0.81410 0.75455 0.52282 0.85883 0.94965 0.80850 0.06555 0.11521 0.16357 1.17441 0.81417 0.75707 0.53640 0.89174 0.90153 0.81173 0.16916 -0.05349 0.20689 0.50913 0.22021 0.51069 0.22518 0.50610 0.20277 0.50588 0.20642 0.50948 0.22443 0.50948 0.22443 0.51273 0.24116 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H 0.002618 0.002619 -0.267256 -0.214148 -0.214698 0.021732 0.385853 0.517059 -0.341759 -0.290132 0.382669 -0.329067 -0.352991 -0.265243 -0.265235 -0.227158 -0.227162 -0.209608 0.270663 0.264131 0.291128 0.287692 0.266091 0.266092 0.246110 0.00000 2.92992253e+00 -8.54515851e-05 2.76719096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4471 -0.0002 0.7033 7.4803 -131.2570 -116.9462 -113.5243 -0.0267 16.5593 -0.0029 -10.6812 3.6296 7.0516 -0.0267 16.5593 -0.0029 219.5307 -0.0269 -4.3019 -20.5989 0.0022 11.3540 -18.0484 0.0379 9.4469 -0.0089 -6983.8806 -1462.0113 -670.8426 -0.4578 331.4608 0.0591 -0.5571 26.8923 -0.6581 -1212.1969 -1178.0906 -368.6499 -0.0464 11.4571 0.0337 0 -1660.823708 9.044E-9 1.902E-4 -7.9411975,2.698533,5.2426645,-0.0198448,12.3114216,-0.0021675 C01 [X(C12H7Cl2N1O3)] 2.9299225 -0.0000855 0.2767191 @ -0.000046551 -0.000141655 -0.000038503 -0.000047055 0.000142527 -0.000038170 0.000788699 -0.000001184 0.000150855 0.000277169 0.000041976 0.000139762 0.000149773 0.000043967 -0.000271869 -0.000550264 -0.000121853 0.000169962 -0.000663891 0.000001885 0.000211309 -0.000619956 0.000002207 -0.000514109 0.000180762 -0.000002517 -0.000058043 0.000288187 -0.000002858 -0.000094323 0.000023863 0.000027414 -0.000027187 -0.000039289 0.000007455 0.000059567 -0.000088685 0.000006931 0.000022446 0.000144919 0.000168616 0.000104054 0.000144846 -0.000170829 0.000104242 -0.000053711 -0.000145426 -0.000027952 -0.000053092 0.000145298 -0.000027401 0.000128847 0.000000076 0.000059966 -0.000010698 -0.000000360 -0.000017712 -0.000028705 -0.000000872 0.000068907 -0.000002410 -0.000000265 -0.000036835 0.000034078 -0.000000394 0.000025814 0.000017718 -0.000010119 0.000012242 0.000017627 0.000010082 0.000012463 0.000007819 -0.000000101 0.000010514 277.03929999999986 AuxInfo=1/0/N:18,16,17,12,13,9,10,11,7,14,15,8,1,2,6,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:25ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;s3;s3;s7;s7;s6;s9s11;s10s11;s1s8;s2s8;s14;s15;s16s17;s9;s10;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000096106 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H7Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.03929999999986 0 1 AuxInfo=1/0/N:18,16,17,12,13,9,10,11,7,14,15,8,1,2,6,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:25ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;s3;s3;s7;s7;s6;s9s11;s10s11;s1s8;s2s8;s14;s15;s16s17;s9;s10;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6417.inp" -scrdir="/scratch/" chk=000096106-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 000096106 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000789 0.000190 0.002116 0.000585 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.095294e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1443.5828101206 210 484 210 72 72 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 25 25 25 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 0 277.03929999999986 AuxInfo=1/0/N:18,16,17,12,13,9,10,11,7,14,15,8,1,2,6,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:25ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;s3;s3;s7;s7;s6;s9s11;s10s11;s1s8;s2s8;s14;s15;s16s17;s9;s10;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.559994 0.000000 3.038281 3.038338 0.000000 7.772529 7.772192 6.358597 0.000000 7.500759 7.500399 6.396136 2.282795 0.000000 6.994973 6.994255 5.665702 1.293464 1.293765 0.000000 3.597006 3.596744 1.409134 5.000763 5.000110 4.259616 0.000000 2.786073 2.786083 1.409700 7.407010 7.074145 6.550488 2.444294 0.000000 4.481087 4.480987 2.381258 4.177680 4.804586 3.774966 1.415361 3.692232 0.000000 3.948749 3.948097 2.488444 4.807382 4.178948 3.777367 1.415399 2.901432 2.470296 0.000000 5.687889 5.687259 4.190047 2.376397 2.377187 1.475980 2.783637 5.099500 2.427984 2.431657 0.000000 5.466315 5.465993 3.678198 2.775596 3.654044 2.493554 2.433272 4.872842 1.402727 2.844610 1.415388 0.000000 5.039736 5.038973 3.748645 3.649855 2.773341 2.489916 2.431638 4.305459 2.838528 1.406038 1.412332 2.470246 0.000000 1.809254 4.097719 2.454704 8.119465 7.653564 7.220648 3.348334 1.415507 4.569959 3.596381 5.818231 5.684603 4.936996 0.000000 4.097713 1.809255 2.454728 8.119310 7.653393 7.220328 3.348198 1.415509 4.569906 3.596052 5.817947 5.684456 4.936639 2.431275 0.000000 2.788750 4.629476 3.745963 9.355783 8.675236 8.377304 4.640462 2.461398 5.926431 4.673682 7.015784 7.007252 5.986501 1.408085 2.820237 0.000000 4.629481 2.788738 3.745980 9.355642 8.675078 8.377021 4.640362 2.461401 5.926388 4.673421 7.015542 7.007128 5.986199 2.820243 1.408084 2.455935 0.000000 4.101498 4.101489 4.237222 9.909582 9.137119 8.892651 5.157972 2.831858 6.491249 5.119821 7.536292 7.574943 6.440105 2.432258 2.432254 1.412803 1.412804 0.000000 4.695778 4.695975 2.559272 4.860526 5.787821 4.673625 2.167294 3.968473 1.093045 3.447809 3.433354 2.183925 3.931045 4.846729 4.846806 6.220182 6.220243 6.795729 0.000000 3.788232 3.787489 2.761388 5.778862 4.840390 4.661029 2.185971 2.603217 3.460236 1.093756 3.427788 3.938328 2.173644 3.119389 3.118976 3.950397 3.950063 4.297590 4.345630 0.000000 6.312971 6.312730 4.563576 2.431365 3.976765 2.692061 3.436997 5.841052 2.183794 3.936876 2.171504 1.092698 3.449362 6.652392 6.652281 8.005249 8.005154 8.594885 2.548518 5.030632 0.000000 5.656782 5.655878 4.663657 3.969967 2.425081 2.685503 3.435470 4.999034 3.931023 2.185256 2.167763 3.449296 1.092950 5.507569 5.507145 6.389694 6.389319 6.781129 5.023753 2.528137 4.333014 0.000000 2.914244 5.722595 4.620869 10.002397 9.269107 9.019138 5.453659 3.446412 6.694563 5.433626 7.704750 7.731274 6.670677 2.169838 3.913382 1.093198 3.450948 2.187363 6.981638 4.704766 8.712648 7.009066 0.000000 5.722598 2.914223 4.620890 10.002165 9.268848 9.018673 5.453506 3.446413 6.694495 5.433231 7.704360 7.731074 6.670197 3.913386 2.169836 3.450948 1.093197 2.187365 6.981731 4.704272 8.712491 7.008463 4.362479 0.000000 4.961639 4.961628 5.330802 10.920430 10.036311 9.867521 6.234971 3.925937 7.579397 6.114988 8.544062 8.641645 7.392398 3.423832 3.423830 2.172964 2.172966 1.094081 7.888830 5.224296 9.671278 7.642623 2.517814 2.517819 0.000000 C12H7Cl2NO3 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 0 277.03929999999986 AuxInfo=1/0/N:18,16,17,12,13,9,10,11,7,14,15,8,1,2,6,4,5,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:25ClClOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4s5;s3;s3;s7;s7;s6;s9s11;s10s11;s1s8;s2s8;s14;s15;s16s17;s9;s10;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.5904840 0.1834735 0.1608392 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= 8515 NPrTT= 43175 LenC2= 7258 LenP2D= 23335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.53D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1660.43199226165 -1660.36426769856 0.067724563084 -1660.77950640784 -0.415238709278 -1660.79095335665 -0.011446948813 -1660.82010279685 -0.029149440200 -1660.81978597461 0.000316822248 -1660.81933849662 0.000447477985 -1660.82327015681 -0.003931660190 -1660.82339340898 -0.000123252167 -1660.82339617065 -0.000002761672 -1660.82370771218 -0.000311541533 -1660.82370837281 -0.000000660623 -1660.82370802011 0.000000352697 -1660.82370835734 -0.000000337229 -1660.82370857779 -0.000000220455 -1660.82370863261 -0.000000054822 -1660.82370863461 -0.000000002000 -1660.82370863463 -0.000000000011 -1660.82370863464 -0.000000000017 -1660.82370863 19 1.654852510873e+03 -6.801904823380e+03 2.042645793751e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283710. IVT= 153760 IEndB= 153760 NGot= 939524096 MDV= 693937247 LenX= 693937247 LenY= 693892706 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= 22155 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250137675. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.27D-14 1.28D-09 XBig12= 6.60D+02 1.93D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.27D-14 1.28D-09 XBig12= 4.55D+02 4.57D+00. 75 vectors produced by pass 2 Test12= 1.27D-14 1.28D-09 XBig12= 1.16D+00 1.14D-01. 75 vectors produced by pass 3 Test12= 1.27D-14 1.28D-09 XBig12= 1.97D-03 6.19D-03. 72 vectors produced by pass 4 Test12= 1.27D-14 1.28D-09 XBig12= 8.02D-07 1.37D-04. 23 vectors produced by pass 5 Test12= 1.27D-14 1.28D-09 XBig12= 7.42D-11 9.01D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.28D-09 XBig12= 1.15D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 398 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.613 0.003 140.889 -19.753 -0.009 132.815 456.400 0.008 268.212 -50.433 -0.034 336.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1503.800S 2017-06-29T15:04:56.000+02:00 -100.73328 -100.73328 -18.84277 -18.79667 -18.79650 -14.20833 -10.01798 -10.00959 -10.00454 -10.00451 -9.97664 -9.95400 -9.95388 -9.95349 -9.94734 -9.94569 -9.94350 -9.93981 -9.21208 -9.21207 -7.03825 -7.03825 -7.02406 -7.02405 -7.02337 -7.02336 -1.10527 -1.02874 -0.94968 -0.85336 -0.82336 -0.82136 -0.78064 -0.75339 -0.72072 -0.71218 -0.69931 -0.65136 -0.60342 -0.58607 -0.58538 -0.55276 -0.53164 -0.49366 -0.47912 -0.47833 -0.46897 -0.46574 -0.43768 -0.43203 -0.43135 -0.42174 -0.41523 -0.40202 -0.39658 -0.39104 -0.37654 -0.36438 -0.36166 -0.34148 -0.33472 -0.32321 -0.30535 -0.29753 -0.29220 -0.26875 -0.26064 -0.25619 -0.25370 -0.25026 -0.23892 -0.23522 -0.13517 -0.08323 -0.08273 -0.07111 -0.06640 -0.04557 -0.01726 0.04298 0.05198 0.05980 0.07373 0.09529 0.10397 0.10985 0.11445 0.12160 0.13500 0.13932 0.14827 0.16175 0.17452 0.18146 0.20170 0.20234 0.20919 0.21675 0.23602 0.24559 0.24874 0.25564 0.27804 0.28078 0.30109 0.30347 0.30812 0.31033 0.31856 0.32284 0.32824 0.32999 0.34246 0.34464 0.35065 0.35723 0.35833 0.36611 0.37578 0.38077 0.39064 0.39077 0.39801 0.40647 0.41452 0.42695 0.43776 0.44694 0.45584 0.47625 0.49437 0.49544 0.51490 0.52864 0.53607 0.54300 0.56483 0.57242 0.57306 0.58961 0.59664 0.62524 0.63460 0.63775 0.66461 0.67185 0.67407 0.68675 0.68729 0.70699 0.72267 0.72677 0.73356 0.75955 0.79353 0.82387 0.85004 0.85214 0.87249 0.88123 0.88762 0.90767 0.91655 0.93164 0.94122 0.98401 1.00461 1.01455 1.03478 1.05367 1.08180 1.13312 1.14731 1.16198 1.20223 1.21757 1.23719 1.32675 1.37898 1.40248 1.45217 1.54485 1.74570 1.77988 5.85544 5.86026 5.87637 5.88665 5.89196 5.89457 8.81119 8.84230 22.20857 22.25263 22.48998 22.49948 22.51885 22.54075 22.58694 22.60372 22.60438 22.67726 22.73057 22.73774 31.34782 41.45056 41.54094 41.55774 217.71736 217.75354 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H 0.002620 0.002620 -0.267254 -0.214149 -0.214698 0.021733 0.385854 0.517053 -0.341762 -0.290127 0.382664 -0.329064 -0.352988 -0.265243 -0.265235 -0.227156 -0.227161 -0.209606 0.270662 0.264129 0.291127 0.287690 0.266091 0.266093 0.246110 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 16 17 18 Cl Cl O O O N C C C C C C C C C C C C 0.002620 0.002620 -0.267254 -0.214149 -0.214698 0.021733 0.385854 0.517053 -0.071100 -0.025999 0.382664 -0.037937 -0.065298 -0.265243 -0.265235 0.038935 0.038931 0.036504 0.00000 -2.93052777e+00 -4.69487842e-04 2.70482016e-01 2.46613374e+02 2.64462073e-03 1.40888642e+02 -1.97530056e+01 -8.61366531e-03 1.32814758e+02 -5.9642 -0.0003 0.0006 0.0025 1.0736 4.0645 12.5599 32.2671 50.9067 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 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 12.3741 32.2427 50.8980 74.7704 86.0577 87.8183 157.2974 193.8500 205.5799 234.9995 262.5636 296.8726 302.4515 366.5425 382.3628 416.0552 420.7185 485.4154 502.0503 511.7251 513.0420 514.1748 600.5636 620.0274 635.4301 661.7050 716.5493 727.3960 746.3745 750.9320 775.8107 794.5288 829.1743 855.5521 858.1634 892.9686 969.0039 979.4343 989.3669 996.3878 1048.5752 1067.0695 1094.7968 1107.5592 1158.5792 1159.6954 1188.6957 1197.9136 1221.7342 1234.1862 1286.4298 1356.6094 1360.5200 1405.6442 1423.2465 1426.8215 1431.4079 1472.6464 1568.8120 1577.8830 1596.5833 1612.5148 3156.9445 3162.2845 3172.9617 3174.9143 3186.3038 3186.5333 3192.1591 16.2719 6.2713 6.7326 6.4509 15.8086 9.4159 15.2592 4.7830 10.6910 10.1709 9.1069 6.4367 8.2467 13.8889 7.8468 2.9977 7.5580 3.1991 6.8283 5.6333 5.4936 6.7237 5.3768 7.9209 6.7795 4.6867 5.8656 5.0297 9.2309 6.0008 1.4183 8.2928 1.2561 1.6157 6.6156 1.3559 1.3257 1.3293 1.3447 2.9143 4.3144 2.9892 3.1892 1.2397 1.3581 1.4446 2.6946 1.4510 5.1450 4.2398 1.2712 8.5280 11.3303 7.2232 2.2512 3.6951 4.4251 2.4708 7.3454 7.6119 7.7896 7.0630 1.0874 1.0895 1.0893 1.0931 1.0997 1.0957 1.0974 0.0015 0.0038 0.0103 0.0212 0.0690 0.0428 0.2224 0.1059 0.2662 0.3309 0.3699 0.3342 0.4445 1.0994 0.6759 0.3057 0.7882 0.4441 1.0140 0.8691 0.8520 1.0473 1.1426 1.7941 1.6128 1.2091 1.7744 1.5680 3.0297 1.9937 0.5030 3.0844 0.5088 0.6968 2.8705 0.6370 0.7334 0.7513 0.7755 1.7047 2.7949 2.0054 2.2522 0.8959 1.0741 1.1447 2.2433 1.2267 4.5247 3.8051 1.2395 9.2471 12.3566 8.4088 2.6867 4.4322 5.3419 3.1571 10.6514 11.1659 11.6989 10.8205 6.3851 6.4192 6.4616 6.4918 6.5782 6.5552 6.5887 0.0048 0.0243 0.9495 0.0170 0.3128 4.0927 1.9850 0.0000 3.3730 1.8234 3.2670 0.1046 0.1619 2.9579 2.1862 0.0124 0.9100 9.3067 4.8531 0.2931 0.9286 1.8183 0.5214 8.6146 0.4764 14.1208 13.7203 12.1644 76.8622 8.5464 63.2338 10.7963 1.6551 68.2417 48.5681 0.0004 0.5910 3.5471 0.0499 5.2362 30.4547 7.6747 14.9732 22.6709 4.4428 204.2557 8.6853 8.1254 723.8932 80.9578 1.3695 98.0782 0.4277 8.7596 53.0484 167.4339 16.5384 89.5556 36.0448 14.1237 52.5749 171.2774 3.2395 3.3877 0.4164 0.3363 4.4825 1.5974 3.8847 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.33 -0.12 0.11 -0.33 -0.12 -0.11 0.00 -0.23 0.00 0.00 0.25 0.00 0.00 0.30 0.00 0.00 0.23 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.15 -0.05 0.05 -0.15 -0.05 -0.05 0.15 0.06 0.06 -0.15 0.06 -0.06 0.00 0.12 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.13 0.00 0.27 0.10 0.10 -0.27 0.10 -0.10 0.00 0.20 0.00 0.02 -0.02 -0.09 -0.02 -0.02 0.09 0.00 -0.03 0.00 0.00 0.30 0.00 0.00 -0.26 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.19 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 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