Gaussian 09 GINC-KIMIK2077 CBGUSER 000156209 EM64L-G09RevD.01 30-Aug-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 266.03160319999984 0 1 AuxInfo=1/0/N:17,13,12,11,10,16,15,14,9,8,7,6,2,1,3,5,4/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/rA:22ClClFOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4;s5s6;s4;s5s8;s6;s7;s8;s9;s1s10;s2s11s14;s3s12;s13s16;s10;s11;s12;s13;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28580.inp" -scrdir="/scratch/" chk=000156209.chk nprocshared=4 mem=3GB #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 000156209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 16 17 14 15 16 6 8 7 9 7 10 11 9 12 13 14 18 15 19 16 20 17 21 15 17 22 1.7292 1.7292 1.3395 1.3719 1.3719 1.372 1.372 1.394 1.3945 1.3943 1.3941 1.3944 1.3944 1.3951 1.0875 1.3951 1.0874 1.3952 1.0862 1.3951 1.0864 1.396 1.396 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 7 4 4 7 5 5 6 4 4 9 5 5 8 6 6 14 7 7 15 8 8 16 9 9 17 1 1 10 2 2 11 3 3 12 13 13 16 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 7 10 10 6 11 11 9 12 12 8 13 13 14 18 18 15 19 19 16 20 20 17 21 21 10 15 15 11 14 14 12 17 17 16 22 22 115.7175 115.7162 122.1456 117.657 120.1973 122.1403 117.657 120.2027 122.1412 117.6623 120.1965 122.1393 117.6625 120.1982 119.6627 119.6267 120.7106 119.6658 119.6233 120.7109 119.6665 120.6278 119.7057 119.6698 120.6019 119.7283 117.7518 122.1127 120.1355 117.7399 122.1242 120.1359 119.9425 119.9245 120.133 120.136 119.9627 119.9013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 12 12 4 4 9 9 5 5 8 8 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 1 1 10 10 3 3 12 12 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 6 6 8 8 7 7 9 9 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 7 10 9 12 6 11 8 13 5 11 5 11 14 18 14 18 15 19 15 19 5 13 5 13 16 20 16 20 17 21 17 21 1 15 1 15 2 14 2 14 3 17 3 17 16 22 16 22 2 11 2 11 13 22 13 22 0.0095 -179.9907 -0.0192 179.9909 -0.0091 179.9864 -0.0007 -179.9909 0.0047 -179.9907 -179.9951 0.0095 -179.9998 -0.0106 0.0 179.9892 179.9949 -0.0065 -0.0095 179.9891 0.0155 -179.9945 -179.9949 -0.0048 179.9949 -0.0078 0.0048 -179.9979 179.9905 -0.0075 0.0001 -179.998 179.9803 -0.0095 -0.0088 -179.9986 179.9793 0.0 -0.0192 -179.9986 179.9996 0.0 0.0023 -179.9973 0.0047 179.9938 -179.9972 -0.0081 0.0418 -179.9798 -179.9689 0.0095 179.9957 0.0065 -0.0047 -179.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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 22 22 22 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= 7260 NPrTT= 36955 LenC2= 6157 LenP2D= 20496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.22D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02063 0.02115 0.02134 0.02145 0.02146 0.02146 0.02146 0.02148 0.02148 0.02149 0.02149 0.02153 0.02153 0.02157 0.02158 0.02158 0.02158 0.02159 0.02159 0.15675 0.16000 0.16004 0.16010 0.16028 0.18351 0.22592 0.23250 0.23989 0.24198 0.24853 0.25000 0.25000 0.25000 0.25001 0.25015 0.25121 0.31270 0.32591 0.35105 0.35150 0.35235 0.35277 0.35360 0.39201 0.41828 0.42424 0.42477 0.42961 0.45128 0.46383 0.46475 0.46500 0.46516 0.46882 0.47372 0.47456 0.49555 0.50619 0.51182 0.54255 RFO step: Lambda=-4.70118498D-06. 1 2 0.00062368 0.00000030 0.00000020 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.41566 3.41578 2.65497 2.67912 2.68287 2.67481 2.68996 2.67993 2.64832 2.64935 2.68001 2.65137 2.65184 2.66728 2.06482 2.66710 2.06489 2.65884 2.06433 2.67193 2.06611 2.66660 2.65445 2.06465 2.02008 2.01989 2.13245 2.05113 2.09961 2.13298 2.05361 2.09659 2.13144 2.04694 2.10481 2.12953 2.05420 2.09946 2.08782 2.08549 2.10988 2.08838 2.08489 2.10991 2.05552 2.10422 2.12344 2.09662 2.07274 2.11383 2.06706 2.11982 2.09631 2.06656 2.11896 2.09766 2.06000 2.07494 2.14824 2.06172 2.12076 2.10070 0.00010 -3.14150 -0.00010 3.14150 -0.00011 3.14150 0.00011 -3.14150 0.00001 3.14158 -3.14158 -0.00001 -3.14158 0.00002 0.00001 -3.14157 3.14157 -0.00001 0.00000 -3.14158 -0.00001 -3.14158 3.14158 0.00001 3.14158 -0.00001 -0.00001 3.14159 -3.14158 0.00002 0.00000 3.14159 -3.14157 0.00001 0.00001 3.14159 -3.14157 0.00002 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00005 3.14155 3.14156 -0.00002 -3.14159 0.00000 0.00000 3.14159 -0.00040 -0.00039 0.00067 -0.00006 -0.00021 -0.00017 -0.00002 -0.00069 0.00026 0.00028 -0.00063 0.00019 0.00017 -0.00018 -0.00006 -0.00018 -0.00006 -0.00038 -0.00003 -0.00027 -0.00004 -0.00017 0.00012 -0.00006 -0.00019 -0.00018 0.00010 -0.00018 0.00008 0.00010 -0.00014 0.00005 0.00012 -0.00008 -0.00004 0.00005 -0.00025 0.00020 -0.00011 0.00002 0.00009 -0.00010 0.00001 0.00009 -0.00008 0.00014 -0.00006 -0.00013 0.00009 0.00004 -0.00019 0.00015 0.00004 -0.00020 0.00015 0.00005 -0.00005 -0.00008 0.00013 -0.00007 0.00001 0.00006 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 0.00000 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 0.00079 0.00080 0.00136 0.00051 0.00057 0.00041 0.00061 -0.00051 0.00014 0.00016 -0.00060 0.00021 -0.00008 -0.00020 -0.00019 -0.00022 -0.00018 -0.00025 -0.00029 0.00011 -0.00010 -0.00071 -0.00058 -0.00022 -0.00051 -0.00053 0.00024 -0.00035 0.00011 0.00029 -0.00035 0.00006 0.00024 -0.00019 -0.00005 0.00027 -0.00045 0.00019 -0.00030 0.00017 0.00013 -0.00028 0.00017 0.00011 -0.00039 0.00028 0.00011 0.00006 -0.00028 0.00022 -0.00024 0.00004 0.00020 -0.00025 0.00004 0.00021 -0.00032 -0.00039 0.00071 -0.00050 0.00047 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00160 -0.00156 0.00054 -0.00034 -0.00070 -0.00051 -0.00029 -0.00117 0.00053 0.00057 -0.00097 0.00031 0.00050 -0.00021 -0.00003 -0.00020 -0.00004 -0.00066 0.00014 -0.00063 -0.00002 0.00018 0.00076 0.00000 -0.00047 -0.00037 0.00023 -0.00051 0.00027 0.00021 -0.00036 0.00015 0.00036 -0.00019 -0.00017 0.00003 -0.00076 0.00073 -0.00031 -0.00014 0.00045 -0.00028 -0.00016 0.00044 -0.00021 0.00066 -0.00045 -0.00063 0.00059 0.00004 -0.00065 0.00058 0.00007 -0.00068 0.00058 0.00009 -0.00010 -0.00014 0.00024 0.00004 -0.00032 0.00029 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00081 -0.00076 0.00189 0.00017 -0.00013 -0.00009 0.00031 -0.00168 0.00067 0.00073 -0.00157 0.00052 0.00041 -0.00041 -0.00022 -0.00042 -0.00023 -0.00091 -0.00015 -0.00052 -0.00012 -0.00053 0.00019 -0.00022 -0.00098 -0.00090 0.00047 -0.00085 0.00038 0.00050 -0.00072 0.00022 0.00061 -0.00038 -0.00022 0.00029 -0.00122 0.00092 -0.00061 0.00003 0.00058 -0.00056 0.00001 0.00055 -0.00060 0.00095 -0.00034 -0.00057 0.00031 0.00026 -0.00089 0.00062 0.00027 -0.00093 0.00062 0.00031 -0.00042 -0.00053 0.00094 -0.00047 0.00015 0.00032 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 3.41484 3.41502 2.65686 2.67928 2.68274 2.67472 2.69028 2.67825 2.64899 2.65008 2.67844 2.65189 2.65225 2.66688 2.06461 2.66669 2.06466 2.65793 2.06418 2.67141 2.06599 2.66607 2.65464 2.06443 2.01910 2.01900 2.13292 2.05028 2.09999 2.13348 2.05289 2.09681 2.13205 2.04656 2.10458 2.12982 2.05298 2.10038 2.08721 2.08552 2.11046 2.08782 2.08490 2.11046 2.05492 2.10517 2.12310 2.09605 2.07305 2.11408 2.06617 2.12044 2.09658 2.06563 2.11958 2.09797 2.05959 2.07442 2.14918 2.06125 2.12091 2.10102 0.00009 -3.14151 -0.00008 3.14151 -0.00009 3.14151 0.00009 -3.14151 0.00000 3.14158 -3.14159 -0.00001 -3.14158 0.00001 0.00001 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -0.00001 -3.14159 3.14158 0.00000 3.14158 -0.00001 0.00000 -3.14159 -3.14157 0.00001 0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00001 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000693 0.000154 0.002929 0.000624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.073558e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 16 17 14 15 16 6 8 7 9 7 10 11 9 12 13 14 18 15 19 16 20 17 21 15 17 22 1.8075 1.8076 1.4049 1.4177 1.4197 1.4154 1.4235 1.4182 1.4014 1.402 1.4182 1.403 1.4033 1.4115 1.0927 1.4114 1.0927 1.407 1.0924 1.4139 1.0933 1.4111 1.4047 1.0926 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 7 4 4 7 5 5 6 4 4 9 5 5 8 6 6 14 7 7 15 8 8 16 9 9 17 1 1 10 2 2 11 3 3 12 13 13 16 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 7 10 10 6 11 11 9 12 12 8 13 13 14 18 18 15 19 19 16 20 20 17 21 21 10 15 15 11 14 14 12 17 17 16 22 22 115.742 115.7314 122.1803 117.521 120.2986 122.2108 117.6631 120.126 122.1225 117.281 120.5965 122.0129 117.6969 120.2903 119.6231 119.4897 120.8872 119.6554 119.4556 120.889 117.7727 120.5631 121.6642 120.1274 118.7592 121.1134 118.4338 121.4565 120.1097 118.4053 121.4076 120.1871 118.0295 118.8855 123.085 118.128 121.5108 120.3612 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 6 6 9 9 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 12 12 4 4 9 9 5 5 8 8 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 1 1 10 10 3 3 12 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 6 6 8 8 7 7 9 9 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 7 10 9 12 6 11 8 13 5 11 5 11 14 18 14 18 15 19 15 19 5 13 5 13 16 20 16 20 17 21 17 21 1 15 1 15 2 14 2 14 3 17 3 17 16 22 16 22 2 11 2 11 13 22 13 0.0056 -179.9944 -0.0057 179.9946 -0.0065 179.9948 0.0064 -179.9946 0.0005 179.9991 -179.9994 -0.0008 -179.9994 0.0014 0.0006 -179.9986 179.9987 -0.0007 0.0 -179.9993 -0.0004 -179.9993 179.9994 0.0005 179.9993 -0.0003 -0.0005 -180.0001 -179.9992 0.0009 -0.0003 179.9998 -179.9985 0.0005 0.0007 -180.0003 -179.9986 0.001 0.0008 -179.9996 -180.0 0.0003 -0.0003 179.9999 0.0 180.0004 -180.0001 0.0003 -0.0028 179.9976 179.9983 -0.0013 180.0002 -0.0001 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|-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 0 266.03160319999984 AuxInfo=1/0/N:17,13,12,11,10,16,15,14,9,8,7,6,2,1,3,5,4/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/rA:22ClClFOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4;s5s6;s4;s5s8;s6;s7;s8;s9;s1s10;s2s11s14;s3s12;s13s16;s10;s11;s12;s13;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.234773 0.000000 9.775704 10.217524 0.000000 5.041639 5.886218 4.734823 0.000000 5.886321 5.041348 5.496915 2.853837 0.000000 3.984167 4.514615 5.933878 1.371873 2.420850 0.000000 4.514631 3.983887 6.246643 2.420834 1.371963 1.394024 0.000000 6.267623 6.617411 3.634875 1.371905 2.420919 2.323265 2.709486 0.000000 6.617605 6.267409 4.125670 2.420893 1.371961 2.709459 2.323370 1.394119 0.000000 2.680187 4.028692 7.101307 2.366971 3.685740 1.394468 2.417303 3.597505 4.103845 0.000000 4.028592 2.679953 7.620339 3.685620 2.366940 2.417259 1.394342 4.103746 3.597491 2.796852 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 F 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97456 1.00964 1.09183 0.91846 1.78990 1.79622 1.80246 0.22776 0.22737 0.22749 0.76672 0.84629 0.91818 0.65629 0.78308 0.95719 0.74382 1.22403 0.97456 1.00964 1.09181 0.91846 1.78775 1.79838 1.80245 0.22793 0.22719 0.22750 0.73936 0.87380 0.91805 0.61459 0.82487 0.95709 1.13092 0.86136 1.02484 0.90614 1.17927 1.36945 1.39563 0.34896 0.45314 0.49526 1.13219 0.85942 0.94181 0.89411 0.98531 1.19202 1.30811 0.11854 0.35369 0.45440 1.13219 0.85942 0.94146 0.89441 0.98595 1.19039 1.30970 0.11868 0.34999 0.45514 1.17425 0.81398 0.77195 0.23238 0.82707 0.90984 0.87220 -0.07788 0.01946 0.20975 1.17425 0.81398 0.77203 0.23244 0.84965 0.88887 0.86994 -0.09835 0.03239 0.20857 1.17426 0.81399 0.77218 0.22842 0.84694 0.89008 0.86868 -0.09340 -0.00107 0.20901 1.17424 0.81398 0.77038 0.24326 0.82565 0.90761 0.88000 -0.07675 0.03619 0.21016 1.17427 0.81404 0.74598 0.55508 0.89724 0.95682 0.80324 -0.01456 0.19140 0.22100 1.17427 0.81404 0.74584 0.55543 0.89746 0.95652 0.80393 -0.00542 0.18442 0.22145 1.17423 0.81411 0.74307 0.57446 0.90238 0.95639 0.81615 0.12146 0.20271 0.24890 1.17430 0.81409 0.74943 0.54955 0.90927 0.95478 0.78428 -0.00027 0.16021 0.23416 1.17430 0.81396 0.74159 0.63722 0.85547 0.89388 0.86571 0.00647 -0.11248 0.24607 1.17430 0.81395 0.74185 0.63691 0.84103 0.90880 0.86466 -0.00081 -0.10525 0.24597 1.17439 0.81403 0.78007 0.25650 0.76124 0.92459 0.85170 -0.00200 -0.10157 0.18606 1.17430 0.81416 0.74886 0.53836 0.94604 0.90994 0.79726 0.13681 0.06344 0.25251 0.50842 0.20171 0.50852 0.20169 0.50858 0.20317 0.51298 0.21715 0.51323 0.22313 1.2797 0.9388 -0.0002 1.5871 -121.8007 -102.8556 -111.5821 4.8893 -0.0011 -0.0003 -9.7213 9.2239 0.4974 4.8893 -0.0011 -0.0003 214.5832 6.4649 -0.0096 73.9295 34.0727 -0.0120 65.3292 -0.2607 -0.0032 -0.0049 -7403.0833 -1062.9790 -115.7853 110.6297 0.0131 -32.4468 -0.0434 0.0662 -0.0387 -1291.0568 -1211.1454 -220.4401 -0.0027 0.0158 -21.2690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.03160319999984 AuxInfo=1/0/N:17,13,12,11,10,16,15,14,9,8,7,6,2,1,3,5,4/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/rA:22ClClFOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4;s5s6;s4;s5s8;s6;s7;s8;s9;s1s10;s2s11s14;s3s12;s13s16;s10;s11;s12;s13;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.296300 0.000000 9.996542 10.448740 0.000000 5.176113 6.036690 4.821086 0.000000 6.036899 5.176141 5.608474 2.927707 0.000000 4.083294 4.619367 6.059968 1.417727 2.480853 0.000000 4.621812 4.083755 6.378952 2.482483 1.415448 1.418160 0.000000 6.444945 6.798722 3.682660 1.419715 2.485537 2.402896 2.790734 0.000000 6.799737 6.447644 4.185551 2.483568 1.423467 2.790598 2.404007 1.418203 0.000000 2.772856 4.124162 7.230602 2.410416 3.753547 1.401433 2.445519 3.681225 4.192024 0.000000 4.125030 2.772433 7.760432 3.754560 2.410736 2.443870 1.401974 4.192681 3.684626 2.828850 0.000000 7.586195 8.182686 2.410680 2.410422 3.763662 3.680392 4.193777 1.403044 2.450593 4.820054 5.595717 0.000000 8.185586 7.595132 3.701098 3.758648 2.419168 4.193879 3.684508 2.447063 1.403292 5.595309 4.828878 2.840133 0.000000 1.807488 2.813692 8.480119 3.709082 4.229477 2.431408 2.814583 4.834304 5.038689 1.411466 2.446637 6.083791 6.409688 0.000000 2.814293 1.807553 8.710032 4.229197 3.708732 2.812075 2.432191 5.037195 4.836192 2.445767 1.411370 6.405882 6.090278 1.411104 0.000000 8.834149 9.088243 1.404948 3.691125 4.203553 4.808642 5.007524 2.405801 2.780611 6.062450 6.377241 1.406997 2.417638 7.240034 7.373122 0.000000 9.130684 8.869400 2.419428 4.247540 3.723584 5.050537 4.845352 2.828291 2.441352 6.419715 6.097895 2.471942 1.413926 7.414894 7.277541 1.404676 0.000000 2.907009 4.997349 7.299997 2.612413 4.636929 2.159981 3.432329 4.021987 4.826687 1.092658 3.921439 4.925254 6.207934 2.183933 3.441298 6.273104 6.846784 0.000000 4.997935 2.906327 8.208379 4.638499 2.613985 3.431056 2.160129 4.828992 4.027148 3.921481 1.092694 6.211634 4.938005 3.441954 2.183896 6.804446 6.304456 5.014019 0.000000 7.630459 8.650527 2.658839 2.628937 4.654327 4.036401 4.840806 2.172685 3.443242 4.942857 6.220241 1.092398 3.932531 6.305022 6.845369 2.187839 3.462006 4.803133 6.953483 0.000000 8.629863 7.612561 4.602246 4.634558 2.608476 4.818895 4.013566 3.429273 2.154294 6.198186 4.923846 3.933158 1.093337 6.824846 6.285004 3.421315 2.189110 6.930916 4.787736 5.025535 0.000000 10.194937 9.785800 2.651216 5.339568 4.609867 6.121863 5.826739 3.920617 3.440088 7.499559 7.016847 3.453495 2.192647 8.461829 8.252127 2.172153 1.092567 7.939266 7.114847 4.353930 2.549932 0.000000 1.1068460 0.1637780 0.1426677 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= 185 185 185 185 185 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 7260 NPrTT= 36955 LenC2= 6108 LenP2D= 20263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.77D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 184 184 184 184 184 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1629.40704154394 -1629.45547174673 -0.048430202789 -1629.57352327746 -0.118051530734 -1629.57094826405 0.002575013415 -1629.60742265765 -0.036474393598 -1629.60920461990 -0.001781962250 -1629.60930835423 -0.000103734335 -1629.60934677164 -0.000038417411 -1629.60934939141 -0.000002619768 -1629.60955467286 -0.000205281452 -1629.60955483264 -0.000000159784 -1629.60955472497 0.000000107673 -1629.60955506611 -0.000000341137 -1629.60955507463 -0.000000008520 -1629.60955507602 -0.000000001391 -1629.60955507606 -0.000000000041 -1629.60955507606 -0.000000000001 -1629.60955507604 0.000000000016 -1629.60955508 18 1.625071301605e+03 -6.500480115292e+03 1.918456662382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329253. IVT= 136194 IEndB= 136194 NGot= 402653184 MDV= 216146520 LenX= 216146520 LenY= 216107663 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.03482766e-01 3.69340422e-01 -6.80861892e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.032233824 -0.020169575 0.000001632 -0.034269749 0.016534198 0.000002702 0.042302721 -0.022610534 0.000007593 0.001623083 -0.031256507 0.000001666 -0.006012551 0.030714456 -0.000011224 -0.023070166 -0.005921718 0.000002935 -0.022026055 0.004713528 0.000006295 0.025792412 -0.000235448 -0.000009213 0.022767039 0.005611500 0.000011031 0.006966723 -0.003065105 -0.000012903 0.005979099 0.003656807 -0.000005185 0.003235366 -0.012223723 0.000006631 0.000455297 0.002434547 0.000003297 0.015705527 0.006120085 -0.000005551 0.016567448 -0.004428632 0.000012252 -0.039788080 0.022407333 -0.000003037 0.014751175 0.006609055 -0.000014436 0.000983035 -0.003290147 0.000002589 0.000665968 0.003405887 0.000000050 -0.002160928 -0.005275550 -0.000000954 -0.003467877 0.004106479 -0.000000769 0.005234333 0.002163066 0.000004597 0.042302721 0.013903540 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1629.62709679577 -1629.62713643512 -0.000039639353 -1629.62713708077 -0.000000645648 -1629.62715464383 -0.000017563063 -1629.62715565820 -0.000001014368 -1629.62715570056 -0.000000042359 -1629.62715571062 -0.000000010058 -1629.62715571074 -0.000000000126 -1629.62715571077 -0.000000000027 -1629.62715571077 0.000000000000 -1629.62715571 10 1.623820824495e+03 -6.444255265126e+03 1.891170628801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329253. IVT= 136194 IEndB= 136194 NGot= 402653184 MDV= 216146520 LenX= 216146520 LenY= 216107663 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.723384 -100.723302 -24.288966 -18.845968 -18.843990 -10.011721 -10.008688 -10.008410 -10.008368 -10.002153 -9.996137 -9.995763 -9.949268 -9.948987 -9.943917 -9.942582 -9.939583 -9.202267 -9.202172 -7.028515 -7.028436 -7.014135 -7.014040 -7.013561 -7.013473 -1.118576 -1.043835 -1.011770 -0.853401 -0.823240 -0.795026 -0.786358 -0.735746 -0.717192 -0.704581 -0.677206 -0.623736 -0.611114 -0.588536 -0.560381 -0.543234 -0.500991 -0.488230 -0.474277 -0.461055 -0.444489 -0.443531 -0.431769 -0.424847 -0.406826 -0.404625 -0.393023 -0.381442 -0.379216 -0.377750 -0.376274 -0.373724 -0.338371 -0.332141 -0.316566 -0.313132 -0.296047 -0.288643 -0.277398 -0.263575 -0.248331 -0.237969 -0.199707 -0.078605 -0.074007 -0.068229 -0.059217 -0.038632 -0.007898 -0.000716 0.033991 0.063730 0.074346 0.086214 0.100676 0.115646 0.122571 0.130868 0.136760 0.142064 0.158565 0.175000 0.187729 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 F 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97485 1.00987 1.09394 0.92151 1.78857 1.79607 1.80262 0.22823 0.22766 0.22769 0.74503 0.84066 0.91780 0.67548 0.80818 0.96919 0.74384 1.22400 0.97485 1.00988 1.09387 0.92161 1.78630 1.79835 1.80261 0.22844 0.22746 0.22769 0.71583 0.86998 0.91766 0.63495 0.84896 0.96920 1.13099 0.86132 1.02642 0.91665 1.16160 1.35787 1.39697 0.37382 0.46526 0.50678 1.13232 0.85932 0.94720 0.91700 0.96097 1.16494 1.30758 0.15617 0.36183 0.46657 1.13232 0.85932 0.94667 0.91767 0.96056 1.16318 1.31005 0.15739 0.35775 0.46732 1.17434 0.81401 0.76999 0.27835 0.80970 0.89458 0.86238 -0.06816 -0.00842 0.21452 1.17434 0.81401 0.77007 0.27706 0.83325 0.87367 0.85996 -0.08937 0.00451 0.21308 1.17436 0.81401 0.77073 0.28110 0.82798 0.87540 0.85663 -0.08450 -0.03484 0.21538 1.17434 0.81402 0.76798 0.28932 0.80674 0.89063 0.87055 -0.07223 0.01557 0.21534 1.17430 0.81407 0.74704 0.56255 0.88763 0.95659 0.79887 -0.00589 0.18682 0.22432 1.17429 0.81408 0.74680 0.56320 0.88771 0.95595 0.79987 0.00225 0.18001 0.22511 1.17426 0.81413 0.74437 0.58379 0.89283 0.95567 0.81042 0.12309 0.18793 0.24418 1.17433 0.81411 0.74961 0.56328 0.89993 0.95151 0.77921 0.00010 0.15612 0.23711 1.17442 0.81399 0.73871 0.67428 0.82742 0.87407 0.85394 0.00656 -0.12544 0.24668 1.17442 0.81399 0.73904 0.67374 0.81120 0.89070 0.85288 0.00259 -0.12244 0.24651 1.17451 0.81401 0.78010 0.31565 0.73597 0.90963 0.84488 -0.01153 -0.12313 0.19551 1.17433 0.81418 0.74907 0.55176 0.94005 0.90198 0.79328 0.13888 0.06139 0.24967 0.50486 0.20509 0.50494 0.20544 0.50371 0.20594 0.50914 0.22305 0.50815 0.22577 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 Cl Cl F O O C C C C C C C C C C C C H H H H H 0.004793 0.004523 -0.197671 -0.273905 -0.272239 0.258690 0.269416 0.303753 0.227736 -0.346292 -0.349262 -0.530673 -0.325316 -0.084629 -0.082647 0.364398 -0.374578 0.290044 0.289625 0.290351 0.267810 0.266074 0.00000 5.59458365e-01 4.33433244e-01 1.34276861e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4220 1.1017 0.0000 1.7988 -124.7085 -102.7931 -112.4253 5.8145 0.0000 -0.0002 -11.3995 10.5159 0.8836 5.8145 0.0000 -0.0002 221.3968 6.9536 -0.0028 77.3606 40.5118 -0.0038 68.2086 -0.0839 -0.0003 0.0006 -7832.6953 -1095.9520 -117.1275 139.3371 0.0391 -36.7444 0.0232 0.0474 0.0283 -1350.1301 -1273.1241 -227.9780 0.0089 0.0143 -22.9260 0 -1629.6271557 5.701E-9 3.379E-4 -8.4752614,7.8182894,0.656972,4.3229638,0.0000168,-0.0001292 C01 [X(C12H5Cl2F1O2)] 0.5594584 0.4334332 0.0000013 @ 0.000389067 0.000141949 -0.000000874 0.000389923 -0.000098105 0.000000625 0.000604891 -0.000295689 -0.000000080 0.000119507 -0.000116667 0.000000576 -0.000125549 0.000176280 0.000001081 0.000225668 0.001072628 0.000000137 0.000474867 -0.000952071 -0.000001196 -0.000530741 0.000798518 0.000000252 0.000044154 -0.001079841 -0.000001004 -0.000402776 -0.000391309 0.000001038 -0.000479233 0.000330425 -0.000000733 0.000385356 -0.000060307 -0.000000471 0.000228443 0.000257264 0.000000414 -0.000163461 0.000090650 0.000000419 -0.000136119 -0.000121625 0.000000070 -0.001085476 0.000030350 0.000000279 -0.000067119 0.000225592 0.000000110 0.000035345 0.000061179 -0.000000352 0.000038526 -0.000064880 -0.000000092 0.000095259 0.000040054 0.000000070 0.000025713 -0.000035647 -0.000000002 -0.000066243 -0.000008749 -0.000000266 266.03160319999984 AuxInfo=1/0/N:17,13,12,11,10,16,15,14,9,8,7,6,2,1,3,5,4/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/rA:22ClClFOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4;s5s6;s4;s5s8;s6;s7;s8;s9;s1s10;s2s11s14;s3s12;s13s16;s10;s11;s12;s13;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000156209 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H5Cl2FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.03160319999984 0 1 AuxInfo=1/0/N:17,13,12,11,10,16,15,14,9,8,7,6,2,1,3,5,4/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/rA:22ClClFOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4;s5s6;s4;s5s8;s6;s7;s8;s9;s1s10;s2s11s14;s3s12;s13s16;s10;s11;s12;s13;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32181.inp" -scrdir="/scratch/" chk=000156209-Freq.chk nprocshared=4 mem=3GB #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 000156209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001086 0.000337 0.003601 0.000993 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -5.319947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.6366685028 196 452 196 68 68 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 22 22 22 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 0 266.03160319999984 AuxInfo=1/0/N:17,13,12,11,10,16,15,14,9,8,7,6,2,1,3,5,4/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/rA:22ClClFOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4;s5s6;s4;s5s8;s6;s7;s8;s9;s1s10;s2s11s14;s3s12;s13s16;s10;s11;s12;s13;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.296300 0.000000 9.996542 10.448741 0.000000 5.176112 6.036689 4.821086 0.000000 6.036899 5.176140 5.608475 2.927706 0.000000 4.083294 4.619367 6.059968 1.417727 2.480852 0.000000 4.621812 4.083755 6.378953 2.482482 1.415448 1.418159 0.000000 6.444944 6.798722 3.682660 1.419715 2.485536 2.402896 2.790734 0.000000 6.799738 6.447645 4.185551 2.483568 1.423468 2.790599 2.404008 1.418203 0.000000 2.772856 4.124163 7.230602 2.410415 3.753546 1.401432 2.445518 3.681224 4.192024 0.000000 4.125030 2.772434 7.760431 3.754559 2.410735 2.443869 1.401973 4.192680 3.684625 2.828849 0.000000 7.586195 8.182687 2.410680 2.410423 3.763662 3.680393 4.193778 1.403045 2.450593 4.820054 5.595717 0.000000 8.185585 7.595132 3.701099 3.758648 2.419168 4.193879 3.684509 2.447063 1.403291 5.595309 4.828878 2.840134 0.000000 1.807487 2.813692 8.480119 3.709082 4.229477 2.431408 2.814582 4.834304 5.038689 1.411467 2.446636 6.083791 6.409688 0.000000 2.814293 1.807553 8.710032 4.229197 3.708732 2.812075 2.432191 5.037195 4.836193 2.445768 1.411371 6.405882 6.090278 1.411104 0.000000 8.834148 9.088243 1.404949 3.691124 4.203552 4.808642 5.007524 2.405800 2.780610 6.062450 6.377240 1.406997 2.417638 7.240034 7.373122 0.000000 9.130683 8.869400 2.419429 4.247540 3.723584 5.050537 4.845352 2.828291 2.441352 6.419715 6.097894 2.471942 1.413925 7.414894 7.277541 1.404676 0.000000 2.907009 4.997350 7.299996 2.612412 4.636928 2.159980 3.432328 4.021987 4.826687 1.092658 3.921438 4.925253 6.207934 2.183934 3.441298 6.273103 6.846783 0.000000 4.997935 2.906327 8.208378 4.638498 2.613985 3.431055 2.160129 4.828991 4.027148 3.921481 1.092694 6.211633 4.938005 3.441954 2.183896 6.804445 6.304455 5.014019 0.000000 7.630458 8.650527 2.658840 2.628937 4.654326 4.036401 4.840805 2.172685 3.443242 4.942856 6.220240 1.092398 3.932531 6.305021 6.845368 2.187840 3.462006 4.803132 6.953482 0.000000 8.629863 7.612562 4.602247 4.634558 2.608476 4.818895 4.013567 3.429273 2.154293 6.198186 4.923845 3.933159 1.093338 6.824846 6.285004 3.421314 2.189110 6.930916 4.787735 5.025535 0.000000 10.194937 9.785800 2.651217 5.339568 4.609867 6.121863 5.826739 3.920617 3.440088 7.499559 7.016846 3.453495 2.192647 8.461829 8.252127 2.172153 1.092567 7.939266 7.114847 4.353930 2.549932 0.000000 C12H5Cl2FO2 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 0 266.03160319999984 AuxInfo=1/0/N:17,13,12,11,10,16,15,14,9,8,7,6,2,1,3,5,4/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/rA:22ClClFOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4;s5s6;s4;s5s8;s6;s7;s8;s9;s1s10;s2s11s14;s3s12;s13s16;s10;s11;s12;s13;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1068459 0.1637780 0.1426677 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= 7260 NPrTT= 36955 LenC2= 6108 LenP2D= 20263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.77D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 184 184 184 184 184 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1629.44291487640 -1629.47731605152 -0.034401175125 -1629.58638548183 -0.109069430309 -1629.57859749822 0.007787983612 -1629.61773041016 -0.039132911939 -1629.62680435372 -0.009073943565 -1629.62690654975 -0.000102196031 -1629.62697096560 -0.000064415844 -1629.62697312220 -0.000002156598 -1629.62715376213 -0.000180639937 -1629.62715373401 0.000000028125 -1629.62715385311 -0.000000119101 -1629.62715416699 -0.000000313878 -1629.62715417676 -0.000000009777 -1629.62715417913 -0.000000002371 -1629.62715417914 -0.000000000006 -1629.62715417915 -0.000000000013 -1629.62715417914 0.000000000012 -1629.62715418 18 1.623820814784e+03 -6.444255254745e+03 1.891170617279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329569. IVT= 136510 IEndB= 136510 NGot= 402653184 MDV= 216146204 LenX= 216146204 LenY= 216107347 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= 19306 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190199946. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.26D-14 1.45D-09 XBig12= 6.16D+02 1.39D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.26D-14 1.45D-09 XBig12= 1.03D+02 2.61D+00. 66 vectors produced by pass 2 Test12= 1.26D-14 1.45D-09 XBig12= 7.72D-01 1.57D-01. 66 vectors produced by pass 3 Test12= 1.26D-14 1.45D-09 XBig12= 2.28D-03 7.09D-03. 66 vectors produced by pass 4 Test12= 1.26D-14 1.45D-09 XBig12= 5.84D-07 7.33D-05. 20 vectors produced by pass 5 Test12= 1.26D-14 1.45D-09 XBig12= 9.47D-11 1.42D-06. 2 vectors produced by pass 6 Test12= 1.26D-14 1.45D-09 XBig12= 2.35D-14 4.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 352 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.669 -4.601 150.983 -0.003 0.004 56.117 486.180 -3.384 338.295 -0.004 0.010 81.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1189.400S 2017-08-30T18:04:35.000+02:00 -100.72338 -100.72330 -24.28897 -18.84597 -18.84399 -10.01172 -10.00869 -10.00841 -10.00837 -10.00215 -9.99614 -9.99576 -9.94927 -9.94899 -9.94392 -9.94258 -9.93958 -9.20227 -9.20217 -7.02852 -7.02844 -7.01413 -7.01404 -7.01356 -7.01347 -1.11858 -1.04383 -1.01177 -0.85340 -0.82324 -0.79503 -0.78636 -0.73575 -0.71719 -0.70458 -0.67721 -0.62374 -0.61111 -0.58854 -0.56038 -0.54323 -0.50099 -0.48823 -0.47428 -0.46106 -0.44449 -0.44353 -0.43177 -0.42485 -0.40683 -0.40462 -0.39302 -0.38144 -0.37922 -0.37775 -0.37627 -0.37372 -0.33837 -0.33214 -0.31657 -0.31313 -0.29605 -0.28864 -0.27740 -0.26358 -0.24833 -0.23797 -0.19971 -0.07861 -0.07401 -0.06823 -0.05922 -0.03863 -0.00790 -0.00072 0.03399 0.06373 0.07435 0.08621 0.10068 0.11565 0.12257 0.13087 0.13676 0.14206 0.15856 0.17500 0.18773 0.19737 0.20868 0.22580 0.22672 0.24499 0.25289 0.26858 0.27451 0.29314 0.30062 0.30137 0.31260 0.31285 0.31990 0.32660 0.33321 0.33806 0.34503 0.34688 0.35332 0.36123 0.36501 0.36754 0.38249 0.38962 0.39006 0.39750 0.40558 0.41076 0.42212 0.43293 0.45252 0.46215 0.48584 0.49537 0.50009 0.51448 0.54525 0.57065 0.58317 0.58380 0.58719 0.60887 0.63611 0.63827 0.64066 0.66127 0.68540 0.69322 0.69647 0.70328 0.70549 0.79814 0.82887 0.83597 0.84291 0.85290 0.85616 0.88155 0.89454 0.90268 0.92736 0.93170 0.94083 0.96791 0.98148 0.98900 0.99114 1.02034 1.08327 1.09965 1.10432 1.15360 1.16163 1.19500 1.22598 1.27274 1.29329 1.39220 1.44705 1.72238 1.77349 1.92759 5.83908 5.84156 5.87556 5.88029 5.90464 5.94185 8.73211 8.89027 22.19934 22.25306 22.45449 22.47000 22.52188 22.55127 22.58539 22.61928 22.63688 22.64662 22.73882 22.74707 41.52078 41.52432 52.97620 217.62835 217.80401 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 Cl Cl F O O C C C C C C C C C C C C H H H H H 0.004792 0.004522 -0.197671 -0.273901 -0.272236 0.258682 0.269422 0.303758 0.227727 -0.346292 -0.349263 -0.530674 -0.325315 -0.084634 -0.082643 0.364398 -0.374578 0.290044 0.289625 0.290351 0.267809 0.266074 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 Cl Cl F O O C C C C C C C C C C C C 0.004792 0.004522 -0.197671 -0.273901 -0.272236 0.258682 0.269422 0.303758 0.227727 -0.056247 -0.059637 -0.240323 -0.057506 -0.084634 -0.082643 0.364398 -0.108503 0.00000 -5.61197347e-01 4.31192458e-01 -1.03830878e-06 2.78668787e+02 -4.60089426e+00 1.50982979e+02 -2.51785442e-03 3.93521714e-03 5.61174363e+01 -0.0024 -0.0021 0.0011 3.9089 5.3006 6.3297 30.7718 64.6990 132.2799 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 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 30.7685 64.6962 132.2796 136.7460 151.0860 178.9643 205.2878 246.9299 259.1516 274.7785 348.7629 354.9083 367.8657 418.4938 443.7837 448.9723 466.9228 492.6221 527.2134 562.0902 568.1481 590.6850 645.2297 656.1172 675.1836 684.0194 715.5385 755.2240 800.6746 826.6713 840.9044 852.4327 867.6189 890.7043 925.2998 949.0562 1074.1228 1098.2743 1105.8577 1132.3259 1155.4777 1219.9833 1227.5858 1248.7500 1283.0089 1355.0169 1366.1529 1389.4315 1426.4081 1464.4639 1483.8351 1576.4974 1590.1478 1614.5375 1638.7413 3170.3837 3180.9998 3183.7763 3189.3849 3192.6230 13.9902 8.4915 12.3472 10.1930 8.8377 30.2348 7.1388 14.2656 7.3007 13.4104 11.5488 7.6674 11.7945 8.9616 3.0915 3.1185 8.7196 5.8613 9.7760 10.2008 5.5628 9.7825 7.8927 3.8801 3.7944 8.4092 7.3824 7.1084 1.3504 5.9864 1.4285 1.4880 1.3865 7.8472 1.3218 4.6754 2.6634 1.6846 5.6671 1.6669 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