Gaussian 09 GINC-KIMIK2076 CBGUSER 000086460 EM64L-G09RevD.01 15-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 372.8457999999999 0 1 AuxInfo=1/0/N:15,18,14,16,9,19,17,12,13,11,10,8,6,5,3,4,2,1,7/E:(8,9)(10,11)(15,16)(17,18)/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:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s8;s3s11;s4s10;s9;s9;s12s13;s5s14;s15;s6s17s18;s14;s16;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6205.inp" -scrdir="/scratch/" chk=000086460.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 000086460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 13 14 14 15 15 16 17 18 18 10 11 12 13 17 19 8 9 10 11 14 15 13 12 16 16 17 20 18 22 21 19 19 23 1.7348 1.7348 1.7297 1.7297 1.7287 1.7287 1.3847 1.3611 1.3858 1.3858 1.3949 1.3949 1.3949 1.3948 1.3948 1.3948 1.3949 1.0855 1.3947 1.0866 1.0883 1.395 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 10 7 7 14 1 1 8 2 2 8 3 3 11 4 4 10 9 9 17 9 9 18 12 12 13 5 5 14 15 15 19 6 6 17 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 19 19 19 9 10 11 11 14 15 15 8 13 13 8 12 12 11 16 16 10 16 16 17 20 20 18 22 22 13 21 21 14 19 19 19 23 23 17 18 18 117.7008 119.3529 119.3359 121.3112 120.0194 119.983 119.9976 119.6634 121.0005 119.336 119.6668 120.9846 119.3486 122.3749 117.6241 120.001 122.3834 117.6106 120.006 120.0025 123.1857 116.8118 120.009 120.3022 119.6888 119.9971 119.9979 120.0049 117.8408 122.1696 119.9896 119.9975 119.0176 120.9849 122.182 117.8142 120.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 7 7 11 11 7 7 10 10 7 7 15 15 7 7 14 14 1 1 8 8 2 2 8 8 3 3 11 11 4 4 10 10 9 9 20 20 9 9 22 22 5 5 14 14 15 15 23 23 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 11 14 15 1 13 1 13 2 12 2 12 17 20 17 20 18 22 18 22 4 16 4 16 3 16 3 16 13 21 13 21 12 21 12 21 5 19 5 19 19 23 19 23 6 18 6 18 6 17 6 17 -89.9651 90.0012 0.0111 -179.9977 -0.0165 179.9663 -179.9821 0.0006 0.0333 -179.9674 179.9989 -0.0018 179.9864 -0.0191 -0.0047 179.9897 -179.9864 0.0018 0.0048 179.993 -0.0166 179.988 -179.9991 0.0055 0.019 179.9961 -179.9804 -0.0032 179.9875 -0.0159 0.0093 -179.9941 179.9939 -0.0026 -0.0105 179.993 179.9912 -0.0048 -0.0036 -179.9996 0.0047 179.993 -179.9836 0.0047 0.0111 -179.9815 -179.9931 0.0143 179.9928 -0.0142 0.0048 179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 51126 LenC2= 8617 LenP2D= 25976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.92D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01895 0.02153 0.02155 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02165 0.02174 0.02181 0.02207 0.02213 0.02220 0.02263 0.02338 0.14926 0.15886 0.16000 0.16008 0.17225 0.22363 0.23481 0.24233 0.24477 0.24727 0.24860 0.24997 0.24999 0.25000 0.25000 0.25000 0.25049 0.25229 0.26580 0.28972 0.32003 0.32088 0.32521 0.32539 0.32673 0.34996 0.35134 0.35248 0.35599 0.41340 0.42626 0.42895 0.43087 0.43421 0.46461 0.46485 0.46487 0.46669 0.46864 0.47657 0.47851 0.51378 0.57346 RFO step: Lambda=-1.16377208D-06. 1 2 3 0.00223426 0.00000252 0.00000000 0.00000135 0.00000016 0.00000016 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 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 3.39332 3.39332 3.40860 3.40860 3.42058 3.41957 2.65012 2.68403 2.68001 2.68000 2.66334 2.66568 2.66765 2.66765 2.66072 2.66072 2.66452 2.06564 2.65931 2.06465 2.06433 2.66459 2.66917 2.06632 2.09566 2.09121 2.09117 2.09595 2.14879 2.01271 2.12169 2.07400 2.12432 2.08484 2.07400 2.12432 2.08484 2.11033 2.06542 2.10743 2.11033 2.06542 2.10744 2.06998 2.12356 2.08964 2.07642 2.08845 2.11831 2.08587 2.09866 2.09865 2.05851 2.11674 2.10793 2.10220 2.09971 2.08127 2.12122 2.07382 2.08814 -1.62340 1.62382 -0.00001 3.14157 0.09840 -3.03566 3.13407 0.00001 -0.09843 3.03565 -3.13410 -0.00002 3.14157 -0.00002 0.00000 3.14159 -3.14157 0.00001 0.00001 3.14159 0.00401 -3.13448 3.13784 -0.00065 -0.00398 3.13452 -3.13783 0.00067 3.13728 -0.00283 -0.00130 -3.14141 -3.13728 0.00283 0.00129 3.14140 3.14158 -0.00001 -0.00001 3.14158 0.00000 3.14158 -3.14158 0.00001 0.00002 -3.14157 -3.14158 0.00001 3.14159 -0.00001 0.00000 3.14159 -0.00014 -0.00014 -0.00009 -0.00010 -0.00023 -0.00021 -0.00026 0.00048 0.00009 0.00009 -0.00009 -0.00007 0.00002 0.00002 0.00010 0.00010 0.00018 0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00010 -0.00001 -0.00016 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00009 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 -0.00005 0.00009 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 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 -0.00018 -0.00018 0.00003 0.00003 -0.00005 -0.00015 -0.00032 0.00055 -0.00006 -0.00006 -0.00005 -0.00021 -0.00022 -0.00022 0.00008 0.00008 0.00002 -0.00007 0.00003 0.00000 -0.00011 -0.00020 0.00004 -0.00008 -0.00057 0.00010 0.00010 -0.00016 -0.00019 -0.00011 0.00030 -0.00008 -0.00001 0.00008 -0.00008 -0.00001 0.00008 0.00007 -0.00023 0.00016 0.00007 -0.00023 0.00016 -0.00028 0.00021 0.00006 -0.00004 -0.00009 0.00014 -0.00032 0.00016 0.00016 -0.00020 0.00016 0.00005 -0.00021 0.00008 0.00013 0.00012 -0.00031 0.00018 0.00020 -0.00020 0.00000 0.00000 -0.00069 -0.00002 -0.00028 0.00039 0.00069 0.00002 0.00028 -0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00043 -0.00067 -0.00026 -0.00002 -0.00043 0.00067 0.00026 -0.00052 0.00004 -0.00012 0.00044 0.00052 -0.00004 0.00012 -0.00044 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 -0.00038 -0.00038 -0.00027 -0.00027 -0.00070 -0.00057 -0.00037 0.00087 0.00023 0.00023 -0.00022 -0.00008 0.00012 0.00012 0.00016 0.00016 0.00040 0.00006 0.00006 0.00004 0.00003 0.00003 0.00019 0.00002 -0.00030 0.00004 0.00004 0.00000 -0.00022 0.00000 0.00022 0.00013 -0.00011 -0.00001 0.00013 -0.00011 -0.00001 0.00023 -0.00020 -0.00003 0.00024 -0.00020 -0.00003 -0.00015 0.00045 -0.00029 -0.00002 0.00003 -0.00002 0.00007 -0.00004 -0.00004 0.00004 -0.00006 0.00002 -0.00004 -0.00008 0.00012 0.00005 -0.00002 -0.00003 0.00043 -0.00040 -0.00001 -0.00001 -0.00006 -0.00197 0.00077 -0.00114 0.00007 0.00197 -0.00076 0.00113 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00010 -0.00166 0.00206 0.00030 -0.00010 0.00165 -0.00205 -0.00030 0.00118 0.00049 -0.00052 -0.00122 -0.00119 -0.00050 0.00052 0.00121 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00055 -0.00055 -0.00024 -0.00024 -0.00074 -0.00073 -0.00070 0.00142 0.00017 0.00017 -0.00026 -0.00029 -0.00010 -0.00010 0.00023 0.00023 0.00042 -0.00001 0.00009 0.00004 -0.00007 -0.00017 0.00023 -0.00007 -0.00087 0.00014 0.00013 -0.00016 -0.00041 -0.00011 0.00052 0.00005 -0.00012 0.00008 0.00005 -0.00012 0.00007 0.00030 -0.00043 0.00013 0.00031 -0.00043 0.00013 -0.00043 0.00066 -0.00023 -0.00006 -0.00006 0.00012 -0.00025 0.00013 0.00012 -0.00016 0.00009 0.00007 -0.00025 0.00000 0.00025 0.00017 -0.00033 0.00015 0.00063 -0.00059 -0.00001 -0.00001 -0.00076 -0.00199 0.00049 -0.00074 0.00076 0.00199 -0.00049 0.00074 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00122 0.00139 0.00005 -0.00012 0.00122 -0.00138 -0.00004 0.00066 0.00053 -0.00064 -0.00078 -0.00067 -0.00054 0.00064 0.00077 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.39276 3.39277 3.40836 3.40836 3.41984 3.41884 2.64943 2.68546 2.68017 2.68017 2.66308 2.66539 2.66754 2.66755 2.66096 2.66096 2.66494 2.06563 2.65940 2.06470 2.06425 2.66442 2.66940 2.06625 2.09479 2.09134 2.09131 2.09579 2.14838 2.01260 2.12220 2.07405 2.12421 2.08491 2.07405 2.12420 2.08491 2.11063 2.06499 2.10756 2.11063 2.06499 2.10757 2.06955 2.12422 2.08941 2.07636 2.08839 2.11844 2.08562 2.09879 2.09877 2.05836 2.11683 2.10800 2.10196 2.09971 2.08152 2.12139 2.07350 2.08830 -1.62277 1.62323 -0.00002 3.14155 0.09764 -3.03765 3.13456 -0.00073 -0.09767 3.03764 -3.13459 0.00072 3.14157 -0.00003 -0.00001 3.14159 -3.14157 0.00001 0.00001 3.14159 0.00413 -3.13570 3.13924 -0.00060 -0.00410 3.13574 -3.13922 0.00063 3.13795 -0.00230 -0.00194 3.14100 -3.13795 0.00229 0.00193 -3.14101 3.14157 -0.00001 -0.00002 3.14159 0.00000 3.14159 -3.14158 0.00001 0.00003 -3.14157 -3.14158 0.00001 3.14158 -0.00001 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000481 0.000076 0.007646 0.002235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.199811e-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 5 6 7 7 8 8 9 9 10 11 12 13 14 14 15 15 16 17 18 18 10 11 12 13 17 19 8 9 10 11 14 15 13 12 16 16 17 20 18 22 21 19 19 23 1.7957 1.7957 1.8038 1.8038 1.8101 1.8096 1.4024 1.4203 1.4182 1.4182 1.4094 1.4106 1.4117 1.4117 1.408 1.408 1.41 1.0931 1.4072 1.0926 1.0924 1.41 1.4125 1.0934 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 8 7 7 10 7 7 14 1 1 8 2 2 8 3 3 11 4 4 10 9 9 17 9 9 18 12 12 13 5 5 14 15 15 19 6 6 17 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 19 19 19 9 10 11 11 14 15 15 8 13 13 8 12 12 11 16 16 10 16 16 17 20 20 18 22 22 13 21 21 14 19 19 19 23 23 17 18 18 120.0723 119.8173 119.8155 120.0889 123.1167 115.3196 121.5637 118.8315 121.7148 119.4523 118.8316 121.7145 119.4525 120.9129 118.3397 120.7471 120.9127 118.3397 120.7474 118.6014 121.6711 119.7275 118.9702 119.6593 121.3705 119.5118 120.2444 120.2438 117.9442 121.2803 120.7755 120.4475 120.3046 119.2479 121.537 118.8213 119.6417 -DE/DX = -0.0002|-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|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 8 8 7 7 11 11 7 7 10 10 7 7 15 15 7 7 14 14 1 1 8 8 2 2 8 8 3 3 11 11 4 4 10 10 9 9 20 20 9 9 22 22 5 5 14 14 15 15 23 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 11 14 15 1 13 1 13 2 12 2 12 17 20 17 20 18 22 18 22 4 16 4 16 3 16 3 16 13 21 13 21 12 21 12 21 5 19 5 19 19 23 19 23 6 18 6 18 6 17 6 -93.0141 93.038 -0.0006 179.9985 5.6378 -173.9305 179.5689 0.0006 -5.6393 173.9299 -179.5706 -0.0013 179.9988 -0.0013 -0.0002 179.9997 -179.9985 0.0006 0.0006 179.9997 0.2299 -179.5925 179.7852 -0.0371 -0.2281 179.5949 -179.7845 0.0385 179.7531 -0.162 -0.0744 180.0105 -179.7531 0.162 0.0737 -180.0112 179.9991 -0.0005 -0.0008 179.9996 -0.0003 179.9995 -179.9993 0.0005 0.0012 -179.9988 -179.9992 0.0008 179.9996 -0.0004 -0.0002 -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 0 372.8457999999999 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7.558564 7.558560 5.724920 4.966075 2.580462 3.981842 2.169986 4.847180 4.847184 6.219095 6.219090 3.443036 1.092568 6.807688 3.915381 2.185132 3.445342 4.351641 7.899467 0.000000 6.264906 6.265320 9.224198 9.223906 4.981150 2.888895 4.565033 5.830777 3.424280 6.625820 6.625998 7.974969 7.974818 3.923503 2.174593 8.575040 3.426609 1.093447 2.167922 5.016481 9.647926 2.527777 0.000000 0.3059494 0.1235733 0.1072423 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= 235 235 235 235 235 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 10731 NPrTT= 51126 LenC2= 8443 LenP2D= 25325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.48D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 229 229 229 229 229 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3293.73814165710 -3293.78287910710 -0.044737450005 -3293.93689194908 -0.154012841980 -3293.94502667650 -0.008134727417 -3293.99173667866 -0.046710002163 -3293.99319936292 -0.001462684254 -3293.99358090397 -0.000381541053 -3293.99359882463 -0.000017920663 -3293.99360525475 -0.000006430115 -3293.99411095595 -0.000505701203 -3293.99411381158 -0.000002855632 -3293.99411315649 0.000000655092 -3293.99411403324 -0.000000876746 -3293.99411405009 -0.000000016853 -3293.99411405194 -0.000000001854 -3293.99411405199 -0.000000000051 -3293.99411405204 -0.000000000046 -3293.99411405206 -0.000000000023 -3293.99411405 18 3.285226329101e+03 -1.219596183880e+04 3.419568850212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203096 IEndB= 203096 NGot= 402653184 MDV= 402527491 LenX= 402527491 LenY= 402466534 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.43111732e-01 5.00125799e-04 3.29723026e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.013269207 -0.025443024 0.009225755 -0.013285983 0.025467922 0.009188544 0.013676110 0.030999792 -0.009498303 0.013628190 -0.031023936 -0.009410989 -0.002475000 -0.000060061 -0.038180836 -0.035614983 -0.000031231 -0.019316109 0.020472207 0.000027726 0.033930437 -0.008005617 0.000005617 0.006764939 -0.020544856 -0.000037333 -0.020052165 0.010418326 -0.003169158 -0.005403860 0.010358347 0.003205645 -0.005353608 -0.000579402 -0.018296706 0.001774944 -0.000634215 0.018273262 0.001766911 -0.001115142 -0.000006101 -0.011309785 -0.000170303 0.000020886 0.016417371 0.005273531 0.000001012 -0.004092068 0.002637013 0.000034298 0.023040408 0.003589692 -0.000001121 0.008570608 0.010232506 0.000030637 0.009071036 0.005515905 -0.000002558 -0.000163266 0.002447918 -0.000011497 -0.001751901 0.002236356 0.000013181 0.004721726 -0.004791392 0.000002748 0.000060212 0.038180836 0.013306248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3294.01758608279 -3294.01761661148 -0.000030528690 -3294.01761037222 0.000006239266 -3294.01761908988 -0.000008717660 -3294.01761924830 -0.000000158426 -3294.01761926018 -0.000000011880 -3294.01761926253 -0.000000002350 -3294.01761926250 0.000000000030 -3294.01761926260 -0.000000000097 -3294.01761926253 0.000000000070 -3294.01761926 10 3.283756213840e+03 -1.205483885483e+04 3.349940021513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203096 IEndB= 203096 NGot= 402653184 MDV= 402527491 LenX= 402527491 LenY= 402466534 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -100.741476 -100.741474 -100.739325 -100.739324 -100.721760 -100.718912 -18.842199 -10.029143 -10.015669 -10.015638 -10.015278 -10.015274 -10.005380 -9.996059 -9.988723 -9.968419 -9.946044 -9.945597 -9.938296 -9.220158 -9.220151 -9.218171 -9.218149 -9.200655 -9.197798 -7.046699 -7.046696 -7.044528 -7.044527 -7.032050 -7.032048 -7.031109 -7.031107 -7.030021 -7.030020 -7.029341 -7.029340 -7.026843 -7.023998 -7.012591 -7.011960 -7.009672 -7.009157 -1.029350 -0.879226 -0.846912 -0.846701 -0.816831 -0.807430 -0.791425 -0.786318 -0.776010 -0.722847 -0.705763 -0.690076 -0.683918 -0.621716 -0.586588 -0.581903 -0.563866 -0.526063 -0.508908 -0.489057 -0.477473 -0.457556 -0.440283 -0.432499 -0.431802 -0.421775 -0.411792 -0.403458 -0.403003 -0.387620 -0.380525 -0.371461 -0.366485 -0.351287 -0.350797 -0.328298 -0.320461 -0.314602 -0.311186 -0.307271 -0.294112 -0.293503 -0.291801 -0.291170 -0.282972 -0.274479 -0.257549 -0.248964 -0.246189 -0.223842 -0.094877 -0.092444 -0.090269 -0.071917 -0.061106 -0.054753 -0.053040 -0.032109 0.001226 0.011976 0.039568 0.053145 0.068112 0.105011 0.116412 0.119116 0.137485 0.147048 0.155264 0.182412 0.190058 0.194456 0.200836 0.210162 0.234135 0.246286 0.254396 0.268706 0.286011 0.292499 0.304629 0.310579 0.315458 0.315715 0.315962 0.322723 0.324617 0.339913 0.340902 0.350574 0.351507 0.352926 0.361125 0.363422 0.373280 0.380170 0.391679 0.392611 0.395957 0.416744 0.427593 0.443125 0.446421 0.477318 0.477539 0.483136 0.492467 0.503706 0.507427 0.507947 0.534110 0.549279 0.567202 0.586929 0.597844 0.607603 0.616186 0.626905 0.639276 0.643669 0.652519 0.661654 0.662693 0.666129 0.683546 0.693301 0.708041 0.709781 0.711318 0.726038 0.735434 0.763719 0.769902 0.807763 0.821691 0.829033 0.857059 0.869163 0.881813 0.903578 0.918332 0.928231 0.943655 0.953041 0.980692 0.990687 0.999470 1.021290 1.055905 1.115248 1.120678 1.139050 1.164101 1.189608 1.202105 1.223202 1.301886 1.322731 1.429957 1.770326 5.828459 5.828539 5.834392 5.835069 5.841944 5.845001 5.857035 5.864714 5.865988 5.870397 5.878731 5.884793 5.886165 5.889710 5.905836 5.928179 5.943043 5.944534 8.673815 8.742793 8.789583 8.893896 8.901699 8.909979 22.186575 22.237424 22.479607 22.480158 22.511129 22.542065 22.603654 22.605330 22.609100 22.656813 22.733951 22.744938 41.539176 217.564497 217.638913 217.695356 217.806875 217.822967 217.824239 137.016828 137.016829 137.016816 137.016889 137.016857 137.016879 29.115237 15.955687 15.953967 15.957314 15.954614 15.955350 15.957225 15.956010 15.955951 15.953764 15.953411 15.955187 15.954354 21.398663 21.398656 21.398380 21.398327 21.398286 21.398288 20.478560 20.478564 20.478552 20.478561 20.498210 20.498215 20.498968 20.498969 20.498033 20.498056 20.498431 20.498445 20.478702 20.478711 20.497859 20.498210 20.497934 20.498160 2.529500 1.882822 1.925197 2.388388 2.634205 2.902456 2.740902 2.343897 2.450993 2.277967 1.949035 2.512981 2.172072 1.855036 1.603633 2.084633 1.907638 1.726947 1.422030 1.740601 1.466732 1.785356 2.300242 2.186586 1.328940 1.615184 1.520432 1.729689 1.684236 1.660925 1.864149 1.926701 1.598143 1.787194 1.661919 2.134202 2.250940 2.308915 1.943111 2.340657 2.536431 2.281083 2.270678 2.358371 2.286455 2.533130 1.903676 1.640355 2.061359 1.940474 1.762729 2.677077 1.817079 1.504251 1.853707 2.648257 2.711387 3.065243 2.964489 2.984621 2.100950 2.548452 1.855405 1.554562 1.391668 1.467836 1.542624 1.119977 2.305237 1.395328 1.457227 1.486374 1.532759 1.639219 1.650660 1.406753 1.411205 1.266452 1.502354 1.888011 1.620026 2.064846 1.692110 1.708872 1.822584 1.717467 1.757527 2.183435 2.600059 1.841425 1.480513 1.831611 2.037085 1.621977 2.258396 2.055210 1.985121 1.609138 2.117848 2.156652 1.707714 2.165401 2.195463 2.291491 2.801961 2.445050 2.592431 2.684350 2.401734 1.805189 2.693841 2.482314 2.835537 2.880301 2.807789 3.097111 3.015411 3.164453 3.132883 2.935509 3.207210 2.939048 3.120214 2.555912 3.026548 3.019744 3.153796 3.042707 2.682529 2.713975 2.661966 2.712844 2.967091 2.875104 2.774908 3.086309 3.155550 2.955818 2.927990 2.938798 2.846787 3.074804 2.965938 3.049302 3.009489 2.977906 3.219942 3.202524 3.047076 3.415754 3.888426 3.006822 3.393707 3.646645 4.130908 3.115068 3.061910 3.494927 3.171036 5.511348 16.521404 16.517706 16.522219 16.516892 16.525790 16.518963 16.571045 16.513077 16.515960 16.578266 16.515119 16.575805 16.576989 16.576499 16.579476 16.518060 16.499980 16.512115 34.813893 34.835849 34.871569 34.910749 34.938733 34.919360 57.405816 57.406363 57.406740 57.406674 57.407347 57.406669 57.395957 57.396005 57.394681 57.397487 57.385350 57.384164 105.840017 561.799575 561.864879 561.945982 562.048275 562.085590 562.084431 3.283756213840D+03 PT1470.800S 2017-06-15T11:18:02.000+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 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.091791 0.091751 0.058104 0.058036 0.030229 0.027999 -0.251127 0.663801 0.396042 -0.325128 -0.324933 -0.137847 -0.137769 -0.266521 -0.385868 -0.234086 -0.130542 -0.157935 -0.173340 0.287631 0.287824 0.267040 0.264849 0.00000 -100.71891 -18.84220 -10.02914 -10.01567 -10.01564 -10.01528 -10.01527 -10.00538 -9.99606 -9.98872 -9.96842 -9.94604 -9.94560 -9.93830 -9.22016 -9.22015 -9.21817 -9.21815 -9.20065 -9.19780 -7.04670 -7.04670 -7.04453 -7.04453 -7.03205 -7.03205 -7.03111 -7.03111 -7.03002 -7.03002 -7.02934 -7.02934 -7.02684 -7.02400 -7.01259 -7.01196 -7.00967 -7.00916 -1.02935 -0.87923 -0.84691 -0.84670 -0.81683 -0.80743 -0.79142 -0.78632 -0.77601 -0.72285 -0.70576 -0.69008 -0.68392 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-0.85234 0.00017 0.29240 -0.00058 -0.12000 0.65344 -0.00038 0.00002 0.00347 -0.57856 -0.15159 -0.34813 0.00013 0.01127 1.00269 0.00045 0.55048 -0.00008 -0.19138 -0.02338 0.00390 1.24816 0.00146 -0.56294 -0.06644 -1.07674 0.00063 0.82977 -1.55930 -1.11060 -0.57120 0.00051 -2.22315 -0.42727 0.57077 0.00095 2.75422 0.95732 1.17018 2.45947 -0.23172 0.00001 -0.00012 0.00744 -0.00003 0.03290 0.00001 0.00751 -0.00003 -0.02182 -0.00001 -0.00001 0.02410 0.00214 0.00000 0.06369 0.00508 0.00002 -0.09043 -0.17220 -0.21363 0.00003 0.14593 0.00007 -0.02118 -0.07071 -0.02853 0.04424 0.00010 -0.03071 -0.15069 -0.07333 -0.00006 -0.03154 0.02147 0.00716 0.07013 -0.03188 -0.03594 -0.04441 0.00001 0.02864 -0.00001 -0.00560 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22398 0.97524 1.00908 1.09952 0.91749 1.79895 1.78660 1.80138 0.22731 0.22840 0.22737 0.87863 0.72009 0.90650 0.85086 0.62678 0.91655 0.74385 1.22398 0.97524 1.00908 1.09952 0.91749 1.79896 1.78656 1.80140 0.22731 0.22840 0.22737 0.87873 0.71967 0.90682 0.85099 0.62625 0.91695 0.74385 1.22399 0.97498 1.00974 1.09610 0.92255 1.79842 1.78732 1.80136 0.22751 0.22829 0.22756 0.87020 0.72953 0.90426 0.85352 0.64795 0.93054 0.74385 1.22399 0.97498 1.00974 1.09610 0.92255 1.79843 1.78729 1.80138 0.22751 0.22830 0.22756 0.87030 0.72912 0.90456 0.85367 0.64740 0.93095 0.74384 1.22400 0.97488 1.00983 1.09358 0.92362 1.80366 1.80250 1.78109 0.22697 0.22770 0.22897 0.93813 0.91627 0.64819 0.94864 0.96875 0.54563 0.74384 1.22401 0.97480 1.00999 1.09276 0.92159 1.78350 1.80263 1.80117 0.22878 0.22772 0.22718 0.67907 0.91759 0.90621 0.58701 0.97142 0.90381 1.13226 0.85941 0.93968 0.91103 0.95399 1.34344 1.15511 0.15440 0.46228 0.36997 1.17435 0.81396 0.76502 0.25737 0.80687 0.92497 0.82149 0.07571 -0.37304 0.12907 1.17448 0.81404 0.77996 0.28678 0.77220 0.82883 0.92520 -0.10050 0.20144 -0.09374 1.17439 0.81392 0.73424 0.72223 0.88375 0.81559 0.86723 0.04392 0.03144 0.19821 1.17439 0.81392 0.73424 0.72225 0.88379 0.81540 0.86737 0.04395 0.03130 0.19831 1.17443 0.81395 0.74096 0.66763 0.87527 0.82670 0.85268 -0.02527 -0.01287 0.16952 1.17443 0.81395 0.74096 0.66764 0.87532 0.82648 0.85284 -0.02526 -0.01295 0.16957 1.17429 0.81408 0.74997 0.49657 0.92341 0.81394 0.91061 0.07556 0.24138 0.08383 1.17433 0.81413 0.75089 0.54631 0.89828 0.78735 0.94806 0.04608 0.23432 0.18169 1.17434 0.81404 0.75107 0.53607 0.92054 0.87835 0.82868 0.17956 -0.03009 0.19781 1.17445 0.81393 0.74134 0.68571 0.93694 0.83890 0.76903 -0.07620 0.24408 -0.07179 1.17439 0.81411 0.75626 0.51353 0.94305 0.76544 0.90403 0.08728 0.22756 -0.02511 1.17442 0.81399 0.73923 0.67890 0.78122 0.85664 0.91795 -0.07147 0.24683 -0.00495 0.50745 0.20881 0.50450 0.20486 0.50914 0.22044 0.50987 0.22613 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 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.061419 0.061415 0.022332 0.022328 -0.006249 -0.003073 -0.281571 0.604243 0.411297 -0.284915 -0.284932 -0.082985 -0.082982 -0.283636 -0.381436 -0.250367 -0.056393 -0.160541 -0.132751 0.283734 0.290647 0.270418 0.263999 0.00000 6.68966747e-01 4.93813866e-04 4.33737139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7003 0.0013 1.1024 2.0265 -148.2324 -154.6853 -148.3108 -0.0167 -11.9300 0.0091 2.1771 -4.2758 2.0987 -0.0167 -11.9300 0.0091 38.7641 0.0862 89.4969 -10.5956 0.0515 50.9895 -12.4049 0.0410 26.9660 -0.0066 -8399.6193 -2557.7581 -1343.4664 -0.3870 -402.7818 -0.0828 0.5374 -236.3320 0.7130 -1888.6561 -1597.2589 -673.5320 0.3417 -68.8169 -0.0851 0 -3294.0176193 3.805E-9 1.596E-4 1.6186219,-3.1789657,1.5603438,-0.0124152,-8.8696801,0.0067774 C01 [X(C12H4Cl6O1)] 0.6689667 0.0004938 0.4337371 @ 0.000073017 0.000115589 -0.000045421 0.000073087 -0.000115859 -0.000045073 -0.000020253 -0.000101856 -0.000001568 -0.000020411 0.000102272 -0.000001913 0.000038882 0.000000474 0.000227214 0.000191215 0.000000091 0.000085019 0.000640934 0.000000738 0.000103053 -0.000310381 -0.000000422 0.000149550 -0.000632462 -0.000000433 -0.000304005 -0.000046314 -0.000166323 0.000064831 -0.000046320 0.000166965 0.000064694 -0.000025400 0.000209240 0.000050529 -0.000025134 -0.000209759 0.000050818 0.000324433 0.000000377 0.000196899 0.000112199 -0.000000383 -0.000033469 0.000132605 -0.000000061 -0.000098490 -0.000203741 -0.000000658 -0.000288743 -0.000080970 0.000000330 0.000075694 -0.000167540 -0.000000260 -0.000217357 -0.000017185 -0.000000006 -0.000062019 -0.000006260 -0.000000041 0.000005708 -0.000000159 -0.000000032 0.000019452 0.000016158 0.000000019 0.000004598 372.8457999999999 AuxInfo=1/0/N:15,18,14,16,9,19,17,12,13,11,10,8,6,5,3,4,2,1,7/E:(8,9)(10,11)(15,16)(17,18)/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:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s8;s3s11;s4s10;s9;s9;s12s13;s5s14;s15;s6s17s18;s14;s16;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000086460 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H4Cl6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.8457999999999 0 1 AuxInfo=1/0/N:15,18,14,16,9,19,17,12,13,11,10,8,6,5,3,4,2,1,7/E:(8,9)(10,11)(15,16)(17,18)/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:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s8;s3s11;s4s10;s9;s9;s12s13;s5s14;s15;s6s17s18;s14;s16;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7152.inp" -scrdir="/scratch/" chk=000086460-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 000086460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000545 0.000147 0.015421 0.004266 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.276554e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2127.1249460258 246 544 246 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.8457999999999 AuxInfo=1/0/N:15,18,14,16,9,19,17,12,13,11,10,8,6,5,3,4,2,1,7/E:(8,9)(10,11)(15,16)(17,18)/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:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s8;s3s11;s4s10;s9;s9;s12s13;s5s14;s15;s6s17s18;s14;s16;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.528923 0.000000 6.422265 3.282334 0.000000 3.282337 6.422267 5.511340 0.000000 6.053161 6.054080 7.645838 7.645060 0.000000 7.293295 7.294099 9.817373 9.816742 3.296375 0.000000 3.005750 3.005712 5.241029 5.241054 5.254014 6.032566 0.000000 2.773414 2.773417 4.117894 4.117894 5.448649 6.906461 1.402385 0.000000 3.564941 3.565277 6.043518 6.043309 4.080126 4.615573 1.420330 2.445450 0.000000 1.795666 4.100208 4.626726 2.804019 5.866463 7.552207 2.440459 1.418198 3.336496 0.000000 4.100204 1.795667 2.804021 4.626725 5.866901 7.552562 2.440434 1.418196 3.336659 2.457490 0.000000 4.618712 2.807543 1.803752 4.081783 6.618321 8.695434 3.722877 2.443940 4.621321 2.823317 1.411660 0.000000 2.807545 4.618710 4.081780 1.803755 6.617923 8.695119 3.722891 2.443938 4.621199 1.411658 2.823312 2.432696 0.000000 3.919096 3.919752 5.980275 5.979816 2.767050 4.130022 2.488177 2.893255 1.409380 3.576190 3.576521 4.642574 4.642312 0.000000 4.442034 4.442291 7.257329 7.257166 4.632749 4.101177 2.391835 3.691425 1.410617 4.554780 4.554892 5.906956 5.906865 2.461201 0.000000 4.117385 4.117383 2.765343 2.765346 6.967391 9.217894 4.227389 2.828935 5.150760 2.451034 2.451033 1.407994 1.407994 5.098071 6.483560 0.000000 5.011017 5.011804 7.171874 7.171289 1.810095 2.816359 3.751621 4.301107 2.424269 4.919018 4.919387 5.959297 5.958985 1.410002 2.822978 6.421000 0.000000 5.426446 5.426919 8.257436 8.257111 4.122069 2.780985 3.689657 4.869352 2.427580 5.664207 5.664412 6.980702 6.980531 2.830118 1.407244 7.558307 2.439935 0.000000 5.674701 5.675405 8.226238 8.225724 2.813377 1.809558 4.224342 5.120158 2.806294 5.821103 5.821418 7.009475 7.009208 2.451714 2.447426 7.538171 1.410039 1.412463 0.000000 3.778551 3.779238 5.255052 5.254521 2.874678 4.986955 2.771448 2.608827 2.190646 3.114505 3.114891 3.927667 3.927352 1.093089 3.457448 4.282150 2.170597 3.923145 3.437495 0.000000 4.981224 4.981230 2.887172 2.887161 7.753371 10.180849 5.319371 3.921329 6.224983 3.440109 3.440114 2.173755 2.173747 6.089336 7.569113 1.092394 7.368402 8.620768 8.539913 5.203420 0.000000 4.666211 4.666229 7.558565 7.558559 5.724921 4.966075 2.580462 3.981843 2.169987 4.847180 4.847184 6.219095 6.219091 3.443037 1.092568 6.807689 3.915381 2.185132 3.445342 4.351641 7.899467 0.000000 6.264905 6.265320 9.224198 9.223905 4.981151 2.888895 4.565033 5.830777 3.424280 6.625820 6.625997 7.974969 7.974818 3.923502 2.174593 8.575041 3.426609 1.093447 2.167922 5.016481 9.647926 2.527776 0.000000 C12H4Cl6O 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 0 372.8457999999999 AuxInfo=1/0/N:15,18,14,16,9,19,17,12,13,11,10,8,6,5,3,4,2,1,7/E:(8,9)(10,11)(15,16)(17,18)/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:23ClClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s7;s1s8;s2s8;s3s11;s4s10;s9;s9;s12s13;s5s14;s15;s6s17s18;s14;s16;s15;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3059494 0.1235733 0.1072423 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= 10731 NPrTT= 51126 LenC2= 8443 LenP2D= 25325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.48D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 229 229 229 229 229 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3293.79219046394 -3293.82029913589 -0.028108671950 -3293.94591839276 -0.125619256868 -3293.96921459213 -0.023296199377 -3294.01510971164 -0.045895119503 -3294.01673860557 -0.001628893937 -3294.01712959866 -0.000390993082 -3294.01714939400 -0.000019795340 -3294.01715654732 -0.000007153325 -3294.01758361859 -0.000427071270 -3294.01758596898 -0.000002350386 -3294.01758533296 0.000000636012 -3294.01758619812 -0.000000865157 -3294.01758621726 -0.000000019140 -3294.01758621930 -0.000000002040 -3294.01758621949 -0.000000000190 -3294.01758621950 -0.000000000008 -3294.01758621952 -0.000000000020 -3294.01758622 18 3.283756502998e+03 -1.205483929180e+04 3.349940256560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203488 IEndB= 203488 NGot= 402653184 MDV= 402527099 LenX= 402527099 LenY= 402466142 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.98D-14 1.39D-09 XBig12= 4.26D+02 1.08D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.98D-14 1.39D-09 XBig12= 7.79D+01 1.47D+00. 69 vectors produced by pass 2 Test12= 1.98D-14 1.39D-09 XBig12= 7.90D-01 1.64D-01. 69 vectors produced by pass 3 Test12= 1.98D-14 1.39D-09 XBig12= 1.73D-03 5.90D-03. 69 vectors produced by pass 4 Test12= 1.98D-14 1.39D-09 XBig12= 1.07D-06 2.01D-04. 31 vectors produced by pass 5 Test12= 1.98D-14 1.39D-09 XBig12= 1.52D-10 1.64D-06. 3 vectors produced by pass 6 Test12= 1.98D-14 1.39D-09 XBig12= 2.66D-14 2.30D-08. 1 vectors produced by pass 7 Test12= 1.98D-14 1.39D-09 XBig12= 1.22D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 380 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.383 -0.004 182.668 23.050 0.010 150.628 404.243 -0.012 347.778 52.212 0.032 306.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2040.200S 2017-06-17T21:07:54.000+02:00 -100.74146 -100.74146 -100.73932 -100.73932 -100.72175 -100.71892 -18.84219 -10.02913 -10.01566 -10.01563 -10.01527 -10.01526 -10.00539 -9.99606 -9.98873 -9.96841 -9.94606 -9.94561 -9.93831 -9.22015 -9.22014 -9.21817 -9.21815 -9.20065 -9.19780 -7.04669 -7.04669 -7.04452 -7.04452 -7.03204 -7.03204 -7.03110 -7.03110 -7.03002 -7.03002 -7.02934 -7.02934 -7.02684 -7.02400 -7.01259 -7.01196 -7.00967 -7.00916 -1.02935 -0.87922 -0.84692 -0.84670 -0.81683 -0.80743 -0.79143 -0.78632 -0.77601 -0.72285 -0.70577 -0.69007 -0.68392 -0.62172 -0.58659 -0.58190 -0.56387 -0.52606 -0.50890 -0.48905 -0.47748 -0.45756 -0.44028 -0.43249 -0.43180 -0.42177 -0.41180 -0.40346 -0.40300 -0.38762 -0.38052 -0.37147 -0.36648 -0.35128 -0.35080 -0.32829 -0.32046 -0.31460 -0.31119 -0.30727 -0.29411 -0.29351 -0.29180 -0.29117 -0.28297 -0.27448 -0.25755 -0.24897 -0.24618 -0.22384 -0.09487 -0.09243 -0.09026 -0.07192 -0.06111 -0.05476 -0.05304 -0.03211 0.00122 0.01198 0.03957 0.05316 0.06811 0.10501 0.11642 0.11912 0.13748 0.14707 0.15526 0.18242 0.19010 0.19455 0.20085 0.21017 0.23414 0.24633 0.25431 0.26871 0.28603 0.29248 0.30462 0.31059 0.31548 0.31574 0.31600 0.32275 0.32461 0.33992 0.34091 0.35055 0.35151 0.35290 0.36110 0.36340 0.37329 0.38017 0.39163 0.39265 0.39596 0.41677 0.42759 0.44315 0.44642 0.47731 0.47753 0.48314 0.49247 0.50372 0.50744 0.50797 0.53412 0.54927 0.56721 0.58694 0.59784 0.60760 0.61620 0.62692 0.63929 0.64362 0.65252 0.66165 0.66270 0.66614 0.68355 0.69329 0.70805 0.70977 0.71133 0.72604 0.73546 0.76371 0.76990 0.80775 0.82168 0.82903 0.85707 0.86917 0.88183 0.90357 0.91834 0.92822 0.94364 0.95305 0.98070 0.99071 0.99949 1.02128 1.05593 1.11525 1.12071 1.13906 1.16411 1.18964 1.20213 1.22321 1.30188 1.32272 1.42996 1.77036 5.82847 5.82857 5.83440 5.83509 5.84193 5.84499 5.85704 5.86474 5.86601 5.87040 5.87872 5.88479 5.88616 5.88971 5.90583 5.92818 5.94305 5.94452 8.67382 8.74279 8.78959 8.89390 8.90170 8.90998 22.18658 22.23742 22.47960 22.48017 22.51114 22.54206 22.60365 22.60534 22.60910 22.65681 22.73396 22.74493 41.53918 217.56450 217.63891 217.69536 217.80688 217.82297 217.82425 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 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.061353 0.061348 0.022329 0.022326 -0.006260 -0.003041 -0.281717 0.604504 0.411623 -0.284954 -0.284970 -0.083005 -0.083004 -0.283947 -0.381344 -0.250358 -0.056290 -0.160566 -0.132832 0.283730 0.290651 0.270424 0.264001 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 19 Cl Cl Cl Cl Cl Cl O C C C C C C C C C C C C 0.061353 0.061348 0.022329 0.022326 -0.006260 -0.003041 -0.281717 0.604504 0.411623 -0.284954 -0.284970 -0.083005 -0.083004 -0.000217 -0.110921 0.040293 -0.056290 0.103436 -0.132832 0.00000 6.93540803e-01 -7.06255270e-05 -3.92364443e-01 2.45382986e+02 -3.50235863e-03 1.82667969e+02 2.30501223e+01 1.01714903e-02 1.50628457e+02 -4.5298 -3.9780 -0.0028 -0.0024 -0.0021 3.5379 10.3922 19.4501 33.7110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2751 19.4464 33.7034 68.1792 79.4067 90.0233 144.7060 165.0627 167.9147 180.7048 184.4259 194.9444 225.6988 261.8694 274.7382 302.7206 320.7467 329.1216 332.7273 357.8125 394.9570 430.7966 438.3353 481.6197 534.3940 539.7043 557.0736 586.7773 620.0214 631.8995 653.5229 674.0396 680.6019 742.1004 812.7873 816.4616 831.9603 855.3736 857.3721 926.4231 947.5810 998.6581 1061.7577 1109.0473 1130.6093 1160.9049 1179.3051 1217.3440 1249.9110 1342.6832 1346.8457 1370.9701 1390.3632 1390.4147 1450.7085 1548.4608 1550.1838 1579.8237 1599.1605 3168.3645 3172.0911 3187.2139 3188.4441 26.0162 11.9251 19.4680 33.9841 22.9158 9.4090 11.4903 15.9059 5.8064 33.1168 28.4680 31.4115 14.4157 11.1537 8.3098 16.3533 12.7149 27.8676 11.6160 8.6539 10.1365 11.1393 3.0818 7.7866 6.7909 7.0816 4.8389 12.0659 6.5385 7.3905 13.5363 8.1109 3.6951 8.8910 1.3574 11.4554 9.3274 1.5125 1.4156 9.4476 1.3368 5.1725 10.4579 1.9720 1.2839 1.5013 6.0300 5.8751 1.4902 11.9954 9.3668 5.9643 4.8722 3.4217 2.6689 11.1459 8.6269 8.0292 7.6405 1.0891 1.0923 1.0931 1.0975 0.0016 0.0027 0.0130 0.0931 0.0851 0.0449 0.1418 0.2553 0.0965 0.6371 0.5705 0.7033 0.4327 0.4506 0.3696 0.8830 0.7707 1.7785 0.7577 0.6528 0.9316 1.2180 0.3489 1.0642 1.1426 1.2153 0.8848 2.4477 1.4810 1.7387 3.4062 2.1712 1.0085 2.8849 0.5283 4.4992 3.8038 0.6520 0.6131 4.7774 0.7072 3.0394 6.9462 1.4291 0.9670 1.1921 4.9410 5.1297 1.3717 12.7413 10.0110 6.6049 5.5492 3.8974 3.3093 15.7459 12.2144 11.8069 11.5122 6.4415 6.4758 6.5424 6.5737 0.0049 0.2665 0.1000 0.0007 0.0420 0.6474 0.0837 0.7947 0.2315 0.0210 0.0241 0.0492 0.2108 0.0041 1.6427 0.9717 0.2011 0.0050 1.4741 2.3214 4.7110 9.4346 6.5589 5.4532 0.4023 8.0566 3.3818 0.0168 2.6454 25.5344 72.7960 9.0894 2.5938 0.2391 31.2733 2.2557 44.7606 25.6258 18.5672 136.1461 0.0439 60.3961 16.6329 95.0001 3.3968 34.0410 97.2583 57.6220 46.7862 0.0023 181.1401 115.8357 1.1924 129.4811 254.5600 45.6265 18.5058 41.8615 40.8705 1.4744 0.5181 3.5371 0.5273 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.28 -0.19 0.09 0.28 -0.19 -0.09 0.30 0.04 -0.12 -0.30 0.04 0.12 0.00 0.16 0.00 0.00 0.38 0.00 0.00 -0.29 0.00 0.00 -0.18 0.00 0.00 -0.11 0.00 -0.13 -0.13 0.05 0.13 -0.13 -0.05 0.13 -0.03 -0.05 -0.13 -0.03 0.05 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.12 0.00 0.00 0.18 0.00 0.00 -0.14 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 0.19 0.00 0.00 0.02 0.10 0.00 0.02 -0.10 0.00 -0.05 -0.11 0.00 -0.05 0.11 0.00 0.40 0.00 0.00 -0.20 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 -0.03 -0.05 0.00 -0.03 0.05 0.00 0.18 0.00 0.00 -0.25 0.00 0.00 -0.04 0.00 0.00 0.13 0.00 0.00 -0.30 0.00 0.00 -0.11 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 -0.39 0.00 0.00 -0.48 0.00 -0.03 0.00 0.21 -0.03 0.00 0.21 0.24 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