Gaussian 09 GINC-KIMIK2072 CBGUSER 000222447 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.01059999999984 0 1 AuxInfo=1/0/N:9,10,11,12,15,16,7,8,13,14,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s7;s8s11;s3s5;s4s6;s1s13;s2s14;s9;s10;s11;s12;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21489.inp" -scrdir="/scratch/" chk=000222447.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000222447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 13 14 15 15 16 16 15 16 7 13 8 14 13 14 9 11 10 12 10 17 18 12 19 20 15 16 21 22 23 24 1.764 1.764 1.4019 1.3916 1.4018 1.3916 1.1966 1.1966 1.3994 1.404 1.4041 1.3993 1.3942 1.0942 1.0897 1.3943 1.0897 1.0942 1.5064 1.5064 1.1133 1.1133 1.1133 1.1133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 3 3 9 4 4 10 7 7 10 8 8 9 7 7 12 8 8 11 3 3 5 4 4 6 1 1 1 13 13 21 2 2 2 14 14 23 3 4 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 15 15 15 16 16 16 16 16 16 13 14 9 11 11 10 12 12 10 17 17 9 18 18 12 19 19 11 20 20 5 15 15 6 16 16 13 21 22 21 22 22 14 23 24 23 24 24 123.5003 123.5532 124.8874 112.1828 122.9037 112.1417 124.9334 122.9015 118.2955 121.254 120.4481 118.8008 120.0595 121.1394 118.8007 120.0637 121.1353 118.2963 121.265 120.4365 124.4188 105.4139 130.1672 124.4342 105.403 130.1628 108.6979 109.6729 109.6085 111.2567 110.6879 106.8976 108.7013 109.6722 109.6113 111.2396 110.7029 106.8942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 14 14 8 8 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 7 7 17 17 7 7 19 19 3 3 3 5 5 5 4 4 4 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 7 7 13 13 8 8 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 9 11 5 15 10 12 6 16 10 17 10 17 12 19 12 19 9 18 9 18 11 20 11 20 8 18 8 18 8 20 8 20 1 21 22 1 21 22 2 23 24 2 23 24 16.1485 -165.6709 -1.6175 178.2882 -166.4616 15.2597 -1.5284 178.3807 178.0052 -2.557 0.0118 179.4496 -177.9062 1.8882 0.3163 -179.8893 -178.0118 1.7958 0.3074 -179.885 178.1216 -2.4185 0.0207 179.4806 -0.3152 179.8794 -179.7577 0.4368 -0.3236 -179.7882 179.8842 0.4196 171.0183 50.1538 -68.5499 -9.0835 -129.948 111.3484 171.5517 50.6965 -68.0016 -8.5465 -129.4017 111.9002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 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 24 24 24 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= 36404 LenC2= 5868 LenP2D= 19063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.87D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00276 0.00682 0.01623 0.01669 0.01792 0.02008 0.02012 0.02034 0.02084 0.02100 0.02105 0.02106 0.02134 0.02135 0.04256 0.04319 0.06036 0.07143 0.07198 0.07650 0.14468 0.15885 0.16000 0.16000 0.16023 0.16070 0.16396 0.16405 0.20364 0.21759 0.22445 0.22990 0.23014 0.23978 0.24735 0.25000 0.25001 0.25005 0.25742 0.26865 0.29173 0.31662 0.31702 0.32226 0.32251 0.32272 0.32506 0.34054 0.34111 0.34823 0.34843 0.37464 0.38429 0.41644 0.42241 0.43218 0.45535 0.45762 0.45789 0.46514 0.48533 0.55214 0.59841 1.00086 1.06571 RFO step: Lambda=-3.76075178D-08. 1 2 3 0.00115331 0.00000105 0.00000000 0.00000083 0.00000010 0.00000010 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 3.50329 3.50329 2.70573 2.66250 2.70574 2.66248 2.34287 2.34288 2.67464 2.66554 2.66554 2.67464 2.66339 2.05939 2.06684 2.66340 2.06684 2.05939 2.88412 2.88412 2.07939 2.07943 2.07941 2.07941 2.18344 2.18346 2.18955 1.97721 2.11643 1.97720 2.18956 2.11642 2.06341 2.11439 2.10539 2.10335 2.07867 2.10116 2.10335 2.07867 2.10116 2.06341 2.11439 2.10539 2.20163 1.84309 2.23847 2.20164 1.84309 2.23845 1.95660 1.88007 1.87995 1.91904 1.91889 1.90813 1.95661 1.88001 1.88000 1.91899 1.91894 1.90813 0.00017 -3.14153 -0.00051 3.14088 -3.14119 0.00058 -0.00037 3.14128 -3.14154 0.00016 0.00017 -3.14132 3.14155 -0.00005 -0.00015 3.14144 -3.14156 0.00000 -0.00014 3.14142 3.14156 0.00001 0.00016 -3.14138 -0.00003 -3.14159 3.14146 -0.00010 -0.00002 3.14152 3.14158 -0.00006 3.13912 1.04825 -1.05344 -0.00268 -2.09355 2.08794 3.14093 1.05017 -1.05153 -0.00060 -2.09137 2.09012 -0.00001 -0.00001 0.00001 -0.00008 0.00001 -0.00008 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00008 0.00008 0.00003 -0.00016 0.00001 -0.00017 -0.00003 -0.00003 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00007 0.00008 0.00003 -0.00002 0.00002 -0.00002 0.00014 0.00004 -0.00004 0.00001 0.00004 0.00004 -0.00009 0.00005 0.00000 -0.00004 0.00004 -0.00004 -0.00004 0.00009 -0.00004 -0.00005 0.00009 0.00000 -0.00004 0.00005 0.00007 0.00008 -0.00014 0.00003 0.00008 -0.00011 0.00003 -0.00006 0.00004 -0.00002 0.00008 -0.00008 0.00004 -0.00006 0.00004 -0.00001 0.00008 -0.00009 -0.00095 -0.00081 0.00069 0.00087 -0.00078 -0.00092 0.00070 0.00081 -0.00001 -0.00009 -0.00017 -0.00025 0.00000 0.00002 0.00015 0.00016 0.00000 0.00003 0.00013 0.00016 -0.00001 -0.00007 -0.00016 -0.00022 0.00004 0.00001 0.00011 0.00008 0.00002 0.00008 0.00001 0.00007 0.00190 0.00197 0.00203 0.00209 0.00216 0.00222 0.00181 0.00186 0.00193 0.00192 0.00197 0.00204 -0.00012 -0.00012 -0.00001 -0.00011 0.00001 -0.00009 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00011 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00000 0.00007 -0.00005 -0.00002 0.00005 0.00006 0.00005 -0.00006 -0.00003 -0.00008 0.00004 0.00006 0.00005 -0.00005 -0.00004 -0.00007 0.00023 0.00029 -0.00007 -0.00010 0.00018 0.00007 -0.00004 -0.00011 0.00001 0.00001 -0.00005 -0.00005 -0.00001 0.00000 0.00004 0.00005 -0.00005 -0.00005 0.00005 0.00005 0.00006 0.00004 -0.00005 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00026 0.00019 0.00034 0.00023 0.00016 0.00031 0.00016 0.00008 0.00023 0.00009 0.00001 0.00016 -0.00004 -0.00004 0.00002 -0.00027 0.00002 -0.00025 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00010 0.00010 0.00002 -0.00001 0.00002 0.00000 0.00017 0.00015 -0.00008 0.00002 0.00005 0.00003 -0.00009 0.00005 0.00001 -0.00005 0.00004 -0.00006 -0.00003 0.00009 -0.00006 -0.00003 0.00009 0.00001 -0.00005 0.00004 0.00012 0.00002 -0.00014 0.00011 0.00003 -0.00014 0.00008 0.00000 0.00009 -0.00007 0.00005 -0.00016 0.00008 0.00001 0.00009 -0.00007 0.00004 -0.00016 -0.00072 -0.00052 0.00062 0.00077 -0.00061 -0.00085 0.00066 0.00070 0.00000 -0.00008 -0.00022 -0.00030 0.00000 0.00002 0.00019 0.00021 -0.00005 -0.00002 0.00018 0.00021 0.00005 -0.00003 -0.00021 -0.00029 0.00004 0.00001 0.00012 0.00009 0.00003 0.00011 0.00001 0.00009 0.00216 0.00216 0.00237 0.00232 0.00231 0.00252 0.00196 0.00195 0.00215 0.00200 0.00199 0.00220 3.50325 3.50325 2.70575 2.66223 2.70575 2.66222 2.34288 2.34288 2.67463 2.66556 2.66556 2.67464 2.66342 2.05940 2.06684 2.66342 2.06684 2.05940 2.88421 2.88421 2.07941 2.07943 2.07943 2.07941 2.18360 2.18361 2.18947 1.97723 2.11648 1.97723 2.18948 2.11648 2.06342 2.11434 2.10543 2.10329 2.07865 2.10125 2.10329 2.07864 2.10125 2.06342 2.11434 2.10542 2.20175 1.84311 2.23833 2.20175 1.84312 2.23832 1.95669 1.88007 1.88004 1.91896 1.91894 1.90797 1.95669 1.88002 1.88009 1.91892 1.91898 1.90797 -0.00055 3.14114 0.00011 -3.14153 3.14139 -0.00027 0.00029 -3.14121 -3.14154 0.00008 -0.00005 3.14157 3.14154 -0.00003 0.00004 -3.14153 3.14158 -0.00002 0.00004 -3.14155 -3.14158 -0.00002 -0.00005 3.14151 0.00001 -3.14158 3.14158 -0.00001 0.00001 -3.14155 3.14158 0.00002 3.14129 1.05041 -1.05108 -0.00036 -2.09124 2.09046 -3.14029 1.05212 -1.04937 0.00140 -2.08938 2.09232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000014 0.004088 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.352807e-08 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 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 13 14 15 15 16 16 15 16 7 13 8 14 13 14 9 11 10 12 10 17 18 12 19 20 15 16 21 22 23 24 1.8539 1.8539 1.4318 1.4089 1.4318 1.4089 1.2398 1.2398 1.4154 1.4105 1.4105 1.4154 1.4094 1.0898 1.0937 1.4094 1.0937 1.0898 1.5262 1.5262 1.1004 1.1004 1.1004 1.1004 -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 = 0.0|-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 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 7 8 3 3 9 4 4 10 7 7 10 8 8 9 7 7 12 8 8 11 3 3 5 4 4 6 1 1 1 13 13 21 2 2 2 14 14 23 3 4 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 15 15 15 16 16 16 16 16 16 13 14 9 11 11 10 12 12 10 17 17 9 18 18 12 19 19 11 20 20 5 15 15 6 16 16 13 21 22 21 22 22 14 23 24 23 24 24 125.1016 125.1033 125.4521 113.2857 121.2622 113.2851 125.4527 121.2622 118.2247 121.1454 120.6299 120.5131 119.0991 120.3878 120.5131 119.0992 120.3877 118.2247 121.1456 120.6297 126.1441 105.6012 128.2547 126.1448 105.6012 128.254 112.1052 107.7202 107.7132 109.9528 109.9441 109.3278 112.1054 107.7167 107.7163 109.9499 109.9472 109.3278 -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 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 13 13 7 7 14 14 8 8 3 3 11 11 3 3 9 9 4 4 12 12 4 4 10 10 7 7 17 17 7 7 19 19 3 3 3 5 5 5 4 4 4 6 6 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 7 7 13 13 8 8 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 9 11 5 15 10 12 6 16 10 17 10 17 12 19 12 19 9 18 9 18 11 20 11 20 8 18 8 18 8 20 8 20 1 21 22 1 21 22 2 23 24 2 23 0.0096 180.0036 -0.0291 -180.0407 180.0229 0.0334 -0.0212 -180.0182 -179.9968 0.0093 0.0097 180.0158 179.9974 -0.0029 -0.0084 -180.0087 180.002 0.0001 -0.008 -180.0099 -180.0019 0.0007 0.0094 180.0121 -0.0016 -179.9997 179.9924 -0.0057 -0.0013 -180.0039 179.999 -0.0036 179.8585 60.0603 -60.3579 -0.1534 -119.9516 119.6302 -180.0377 60.1703 -60.248 -0.0346 -119.8266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.01059999999984 AuxInfo=1/0/N:9,10,11,12,15,16,7,8,13,14,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s7;s8s11;s3s5;s4s6;s1s13;s2s14;s9;s10;s11;s12;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.843866 0.000000 3.870690 9.104433 0.000000 9.102329 3.871395 5.527323 0.000000 2.949097 10.210806 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0.81400 0.80871 0.17744 0.87747 0.74904 0.85371 0.01669 0.13764 0.08562 1.17455 0.81400 0.80869 0.17748 0.87729 0.74880 0.85419 0.01651 0.13788 0.08536 1.17424 0.81412 0.72316 0.84221 0.80299 0.98914 0.88655 0.08907 0.27894 0.13738 1.17424 0.81412 0.72314 0.84227 0.80273 0.98910 0.88685 0.08888 0.27884 0.13764 0.50444 0.19362 0.51215 0.22219 0.51215 0.22222 0.50432 0.19315 0.49776 0.20776 0.49811 0.20715 0.49776 0.20779 0.49809 0.20715 -0.0030 0.8282 -0.0016 0.8282 -119.6562 -104.8272 -107.1619 -0.0237 -25.0438 -0.0757 -9.1078 5.7212 3.3865 -0.0237 -25.0438 -0.0757 -0.4000 -55.5735 0.0034 0.0564 -6.9239 0.0030 -0.1056 -13.4167 0.0332 6.7044 -11584.0762 -151.3894 -712.1702 0.6302 -1197.5530 0.4137 0.0538 -685.0544 -0.3064 -1739.4489 -1969.4471 -151.3389 -0.7133 -219.1164 -0.2261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.01059999999984 AuxInfo=1/0/N:9,10,11,12,15,16,7,8,13,14,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s7;s8s11;s3s5;s4s6;s1s13;s2s14;s9;s10;s11;s12;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.339213 0.000000 4.028343 9.417980 0.000000 9.417936 4.028342 5.649455 0.000000 3.082597 10.616981 2.362786 6.605374 0.000000 10.617050 3.082592 6.605457 2.362787 8.155502 0.000000 5.314365 8.039367 1.431812 4.220721 2.968405 5.324598 0.000000 8.039332 5.314382 4.220720 1.431814 5.324527 2.968443 2.795138 0.000000 5.799169 7.708977 2.530650 3.693999 2.911394 5.373231 1.415360 2.448436 0.000000 7.208205 6.400650 3.779072 2.374125 4.281289 4.345821 2.424148 1.410542 1.409407 0.000000 6.400658 7.208266 2.374131 3.779079 4.345791 4.281375 1.410542 2.424149 2.462719 2.814152 0.000000 7.708973 5.799227 3.694004 2.530659 5.373183 2.911472 2.448437 1.415360 2.860660 2.462719 1.409409 0.000000 2.809900 10.529838 1.408934 6.616537 1.239794 7.843798 2.520956 5.230362 3.062929 4.464650 3.719157 4.951330 0.000000 10.529831 2.809908 6.616566 1.408923 7.843735 1.239798 5.230386 2.520968 4.951335 3.719152 4.464690 3.062970 7.720837 0.000000 1.853859 11.756345 2.339022 7.947809 2.491891 8.929057 3.736434 6.528857 4.530359 5.909158 4.660696 6.020637 1.526208 8.953056 0.000000 11.756297 1.853863 7.947818 2.339015 8.928956 2.491889 6.528863 3.736437 6.020618 4.660671 5.909188 4.530394 8.953024 1.526209 10.264558 0.000000 5.301148 8.577094 2.819192 4.551068 2.238215 6.399102 2.187786 3.438305 1.089785 2.176962 3.452900 3.950445 2.813913 5.881270 4.339857 6.822587 0.000000 7.800576 6.373661 4.694958 2.534082 4.754858 4.811768 3.424339 2.164811 2.177661 1.093726 3.907633 3.443194 5.174815 3.941156 6.675877 4.540797 2.517909 0.000000 6.373701 7.800655 2.534095 4.694967 4.811762 4.754954 2.164812 3.424339 3.443195 3.907633 1.093726 2.177661 3.941182 5.174863 4.540849 6.675919 4.343754 5.001221 0.000000 8.577102 5.301238 4.551073 2.819207 6.399059 2.238314 3.438304 2.187788 3.950444 3.452900 2.176961 1.089784 5.881270 2.813975 6.822616 4.339920 5.040229 4.343754 2.517907 0.000000 2.426804 11.827905 2.590663 8.128439 3.185669 8.940604 3.965234 6.708810 4.898671 6.219598 4.701152 6.076115 2.164784 9.052397 1.100367 10.406646 4.834637 7.045318 4.437777 6.793533 0.000000 2.426722 11.829584 2.592983 8.129590 3.184041 8.942803 3.966880 6.710134 4.898924 6.219996 4.703968 6.078507 2.164689 9.053980 1.100388 10.407787 4.833916 7.045108 4.441708 6.796453 1.795317 0.000000 11.828372 2.426767 8.128933 2.591521 8.941411 3.185044 6.709361 3.965881 6.077086 4.702281 6.219753 4.898744 9.053050 2.164756 10.407228 1.100378 6.794707 4.439339 7.045222 4.834288 10.509651 10.662690 0.000000 11.828971 2.426760 8.129084 2.592117 8.941756 3.184667 6.709573 3.966232 6.077477 4.702775 6.219881 4.898906 9.053227 2.164720 10.407161 1.100376 6.795196 4.440027 7.045267 4.834377 10.661508 10.510075 1.795317 0.000000 2.5891445 0.1014894 0.0977840 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 36404 LenC2= 5784 LenP2D= 18744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.17D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 167 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1605.56198629422 -1605.45042649894 0.111559795285 -1605.72906631890 -0.278639819963 -1605.72573978646 0.003326532440 -1605.81987822968 -0.094138443222 -1605.84068766125 -0.020809431565 -1605.84127444461 -0.000586783363 -1605.84132154297 -0.000047098363 -1605.84142935653 -0.000107813553 -1605.84142740387 0.000001952659 -1605.84142997837 -0.000002574502 -1605.84142997278 0.000000005593 -1605.84143002804 -0.000000055265 -1605.84143003070 -0.000000002663 -1605.84143003085 -0.000000000149 -1605.84143003086 -0.000000000005 -1605.84143003089 -0.000000000032 -1605.84143003 17 1.601256227628e+03 -6.169219575914e+03 1.773067536679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 402653184 MDV= 230869035 LenX= 230869035 LenY= 230831730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16869710e-03 3.25850633e-01 -6.19301671e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.036415912 -0.001385076 -0.022344370 0.036438600 -0.001474118 0.022264882 -0.007370232 0.002804081 0.011733765 0.007410385 0.002688234 -0.011695146 0.003096443 -0.017184651 -0.068584087 -0.003002884 -0.016551166 0.068762348 -0.000284626 -0.000232327 0.010542575 0.000296367 -0.000194094 -0.010601244 -0.006053119 0.000546761 -0.015615436 0.000817310 0.000345844 0.002245269 -0.000845402 0.000372235 -0.002274025 0.006033359 0.000431818 0.015757154 -0.002092830 0.014701364 0.060689450 0.001982304 0.014180698 -0.060874057 0.009131140 0.002337809 0.027846707 -0.009142190 0.002355443 -0.027803800 0.002710643 -0.000029637 0.003347693 0.001844275 0.000217720 -0.001218126 -0.001842015 0.000222738 0.001224101 -0.002716332 -0.000027350 -0.003409537 0.003375554 -0.006097315 -0.005143308 0.002767393 0.003993994 -0.005394889 -0.003363424 -0.006052119 0.005126875 -0.002774806 0.004029115 0.005417207 0.068762348 0.018527941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1605.86141625749 -1605.86150641466 -0.000090157165 -1605.86150571022 0.000000704435 -1605.86152222308 -0.000016512854 -1605.86151917768 0.000003045397 -1605.86152283884 -0.000003661158 -1605.86152285483 -0.000000015990 -1605.86152286123 -0.000000006398 -1605.86152286151 -0.000000000283 -1605.86152286155 -0.000000000041 -1605.86152286157 -0.000000000023 -1605.86152286157 0.000000000005 -1605.86152286 12 1.600205094849e+03 -6.107287363991e+03 1.742708380941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 402653184 MDV= 230869035 LenX= 230869035 LenY= 230831730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.00755 -0.01491 -0.01237 -0.00551 0.00467 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22402 0.97417 1.01198 1.08890 0.92109 1.78825 1.80362 1.79525 0.22874 0.22759 0.22804 0.73596 0.93093 0.82673 0.69247 0.97949 0.80179 0.74384 1.22402 0.97417 1.01198 1.08890 0.92109 1.78825 1.80362 1.79525 0.22874 0.22759 0.22804 0.73595 0.93094 0.82674 0.69245 0.97949 0.80181 1.13232 0.85936 0.94560 0.89230 0.99211 1.24468 1.20438 0.17669 0.47389 0.36762 1.13232 0.85936 0.94560 0.89230 0.99211 1.24468 1.20439 0.17669 0.47389 0.36763 1.13256 0.85911 0.98208 0.85286 1.31308 1.00055 1.05848 0.41761 0.36644 0.20319 1.13256 0.85911 0.98208 0.85286 1.31308 1.00055 1.05847 0.41762 0.36644 0.20319 1.17446 0.81404 0.77393 0.31764 0.72273 0.84082 0.96496 -0.06515 0.20855 -0.11484 1.17446 0.81404 0.77393 0.31764 0.72273 0.84082 0.96496 -0.06516 0.20855 -0.11484 1.17435 0.81411 0.75254 0.53890 0.92770 0.76605 0.93416 0.02793 0.23936 0.11000 1.17435 0.81406 0.75018 0.57646 0.91953 0.77075 0.93386 0.06758 0.23891 0.14023 1.17435 0.81406 0.75018 0.57645 0.91952 0.77075 0.93386 0.06757 0.23891 0.14023 1.17435 0.81411 0.75254 0.53890 0.92770 0.76605 0.93416 0.02794 0.23936 0.11000 1.17465 0.81404 0.80913 0.21652 0.85451 0.73012 0.84632 0.01574 0.15471 0.06875 1.17465 0.81404 0.80913 0.21652 0.85451 0.73012 0.84633 0.01575 0.15472 0.06875 1.17434 0.81411 0.72449 0.84366 0.76915 0.99274 0.87049 0.08673 0.25461 0.16033 1.17434 0.81411 0.72449 0.84365 0.76914 0.99274 0.87049 0.08673 0.25461 0.16033 0.50551 0.18714 0.51024 0.22788 0.51024 0.22788 0.50551 0.18714 0.50251 0.20157 0.50251 0.20157 0.50251 0.20157 0.50251 0.20157 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O O C C C C C C C C C C H H H H H H H H -0.002856 -0.002859 -0.288961 -0.288959 -0.185965 -0.185967 0.362866 0.362876 -0.285110 -0.385908 -0.385902 -0.285118 0.315491 0.315483 -0.690629 -0.690627 0.307354 0.261884 0.261884 0.307351 0.295913 0.295924 0.295917 0.295918 0.00000 -1.23479813e-04 -2.16181357e-03 -1.84577994e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 -0.0055 0.0000 0.0055 -125.6316 -104.8839 -108.6599 0.0373 -27.1562 0.0058 -12.5731 8.1746 4.3986 0.0373 -27.1562 0.0058 -0.0179 -66.4509 0.0148 0.0144 -26.6865 0.0039 0.0011 -22.9254 0.0069 -5.7196 -12607.0330 -145.3998 -735.8921 1.9068 -1261.3905 1.0051 0.2465 -722.8025 0.2511 -1861.5774 -2131.1386 -152.7193 0.1703 -227.1883 0.3095 0 -1605.8615229 3.851E-9 2.848E-5 -9.347823,6.0775801,3.2702429,0.0277456,-20.1899761,0.0043277 C01 [X(C10H8Cl2O4)] -0.0001235 -0.0021618 -0.0000185 @ 0.000003599 -0.000001572 0.000012585 -0.000004884 -0.000001185 -0.000013223 -0.000067656 -0.000000828 -0.000071544 0.000064154 -0.000006996 0.000068717 -0.000020132 -0.000000786 -0.000020212 0.000017296 -0.000005004 0.000014809 0.000017168 0.000007136 0.000008112 -0.000016228 0.000010680 -0.000007674 -0.000009510 0.000001765 0.000004081 0.000004363 -0.000002801 -0.000017077 -0.000003739 -0.000004711 0.000017120 0.000010402 0.000000744 -0.000005423 0.000094160 0.000004131 0.000088575 -0.000091428 0.000013577 -0.000079325 -0.000036132 0.000002677 -0.000023759 0.000037398 0.000001716 0.000023773 -0.000003370 -0.000005113 0.000003117 0.000001810 -0.000000811 0.000002288 -0.000001932 -0.000001109 -0.000002234 0.000004815 -0.000004301 -0.000002469 0.000005361 -0.000006949 0.000010084 0.000002084 0.000004177 0.000014395 -0.000005816 -0.000007665 -0.000010630 -0.000001782 0.000003225 -0.000014086 255.01059999999984 AuxInfo=1/0/N:9,10,11,12,15,16,7,8,13,14,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s7;s8s11;s3s5;s4s6;s1s13;s2s14;s9;s10;s11;s12;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000222447 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.01059999999984 0 1 AuxInfo=1/0/N:9,10,11,12,15,16,7,8,13,14,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s7;s8s11;s3s5;s4s6;s1s13;s2s14;s9;s10;s11;s12;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22289.inp" -scrdir="/scratch/" chk=000222447-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 000222447 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000067 0.004701 0.001462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.669938e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1158.5123751232 192 440 192 67 67 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.01059999999984 AuxInfo=1/0/N:9,10,11,12,15,16,7,8,13,14,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s7;s8s11;s3s5;s4s6;s1s13;s2s14;s9;s10;s11;s12;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.339213 0.000000 4.028343 9.417980 0.000000 9.417936 4.028342 5.649455 0.000000 3.082598 10.616980 2.362786 6.605374 0.000000 10.617051 3.082592 6.605457 2.362787 8.155501 0.000000 5.314365 8.039366 1.431812 4.220720 2.968405 5.324598 0.000000 8.039332 5.314382 4.220720 1.431814 5.324526 2.968442 2.795138 0.000000 5.799169 7.708977 2.530650 3.693999 2.911393 5.373231 1.415359 2.448437 0.000000 7.208205 6.400650 3.779072 2.374126 4.281288 4.345821 2.424148 1.410543 1.409407 0.000000 6.400658 7.208266 2.374130 3.779079 4.345791 4.281375 1.410541 2.424149 2.462718 2.814152 0.000000 7.708974 5.799227 3.694003 2.530659 5.373183 2.911472 2.448437 1.415360 2.860660 2.462719 1.409409 0.000000 2.809901 10.529837 1.408934 6.616536 1.239793 7.843798 2.520956 5.230362 3.062928 4.464649 3.719157 4.951330 0.000000 10.529831 2.809908 6.616566 1.408923 7.843735 1.239798 5.230386 2.520968 4.951335 3.719153 4.464691 3.062970 7.720837 0.000000 1.853859 11.756345 2.339023 7.947809 2.491892 8.929058 3.736435 6.528858 4.530359 5.909158 4.660696 6.020637 1.526209 8.953056 0.000000 11.756298 1.853863 7.947818 2.339015 8.928956 2.491888 6.528864 3.736438 6.020618 4.660672 5.909189 4.530394 8.953024 1.526209 10.264558 0.000000 5.301149 8.577093 2.819192 4.551068 2.238214 6.399102 2.187787 3.438305 1.089785 2.176961 3.452900 3.950445 2.813913 5.881270 4.339857 6.822588 0.000000 7.800576 6.373661 4.694958 2.534082 4.754857 4.811768 3.424338 2.164811 2.177661 1.093725 3.907633 3.443194 5.174814 3.941156 6.675877 4.540797 2.517909 0.000000 6.373701 7.800655 2.534095 4.694966 4.811762 4.754954 2.164812 3.424339 3.443194 3.907633 1.093725 2.177661 3.941182 5.174863 4.540849 6.675919 4.343754 5.001221 0.000000 8.577102 5.301238 4.551072 2.819207 6.399058 2.238315 3.438303 2.187787 3.950443 3.452900 2.176961 1.089783 5.881270 2.813975 6.822616 4.339920 5.040228 4.343753 2.517906 0.000000 2.426804 11.827905 2.590663 8.128439 3.185670 8.940604 3.965235 6.708811 4.898671 6.219598 4.701152 6.076115 2.164785 9.052397 1.100366 10.406646 4.834638 7.045318 4.437777 6.793533 0.000000 2.426722 11.829584 2.592983 8.129589 3.184042 8.942803 3.966880 6.710134 4.898924 6.219995 4.703968 6.078507 2.164690 9.053980 1.100389 10.407788 4.833916 7.045108 4.441707 6.796452 1.795317 0.000000 11.828372 2.426768 8.128933 2.591521 8.941410 3.185044 6.709360 3.965881 6.077085 4.702281 6.219753 4.898744 9.053049 2.164756 10.407228 1.100379 6.794706 4.439338 7.045222 4.834288 10.509651 10.662690 0.000000 11.828971 2.426759 8.129084 2.592118 8.941756 3.184667 6.709573 3.966232 6.077478 4.702776 6.219881 4.898907 9.053227 2.164720 10.407162 1.100376 6.795197 4.440028 7.045267 4.834377 10.661509 10.510075 1.795317 0.000000 C10H8Cl2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.01059999999984 AuxInfo=1/0/N:9,10,11,12,15,16,7,8,13,14,1,2,5,6,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s4;s7;s8s9;s7;s8s11;s3s5;s4s6;s1s13;s2s14;s9;s10;s11;s12;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.5891446 0.1014894 0.0977840 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= 36404 LenC2= 5784 LenP2D= 18744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.17D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 167 168 168 168 168 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1605.57333585693 -1605.36072135476 0.212614502167 -1605.74340404514 -0.382682690373 -1605.76268324053 -0.019279195392 -1605.85237030571 -0.089687065185 -1605.86071858669 -0.008348280973 -1605.86147304784 -0.000754461154 -1605.86150555773 -0.000032509891 -1605.86150752717 -0.000001969443 -1605.86164471992 -0.000137192750 -1605.86164493446 -0.000000214539 -1605.86164473084 0.000000203621 -1605.86164498386 -0.000000253021 -1605.86164499147 -0.000000007612 -1605.86164499181 -0.000000000339 -1605.86164499186 -0.000000000045 -1605.86164499184 0.000000000014 -1605.86164499 17 1.600204610220e+03 -6.107285900154e+03 1.742707269819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 402653184 MDV= 230868723 LenX= 230868723 LenY= 230831418 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254514. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.12D-14 1.33D-09 XBig12= 4.02D+02 1.43D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.12D-14 1.33D-09 XBig12= 1.48D+02 2.93D+00. 72 vectors produced by pass 2 Test12= 1.12D-14 1.33D-09 XBig12= 7.49D-01 1.38D-01. 72 vectors produced by pass 3 Test12= 1.12D-14 1.33D-09 XBig12= 8.92D-04 3.56D-03. 64 vectors produced by pass 4 Test12= 1.12D-14 1.33D-09 XBig12= 4.07D-07 7.38D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.33D-09 XBig12= 3.33D-11 6.38D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.33D-09 XBig12= 2.71D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 369 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.649 12.682 126.893 0.004 0.005 60.875 366.054 45.039 294.515 0.012 0.008 89.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT991.200S 2017-11-30T18:05:04.000+01:00 -100.70795 -100.70795 -18.84633 -18.84633 -18.79714 -18.79714 -10.06854 -10.06854 -9.99822 -9.99820 -9.98772 -9.98772 -9.93699 -9.93697 -9.93516 -9.93514 -9.18652 -9.18651 -7.01315 -7.01315 -6.99810 -6.99810 -6.99798 -6.99798 -1.04590 -1.04568 -0.97738 -0.97698 -0.81416 -0.79822 -0.79475 -0.73477 -0.71106 -0.69439 -0.66117 -0.61666 -0.58319 -0.56440 -0.53232 -0.48767 -0.48038 -0.46536 -0.46463 -0.46177 -0.43784 -0.42269 -0.41812 -0.41263 -0.40848 -0.40725 -0.39993 -0.38558 -0.38545 -0.36026 -0.35301 -0.34297 -0.33743 -0.33144 -0.30147 -0.27178 -0.27174 -0.26926 -0.26844 -0.26359 -0.25736 -0.25730 -0.22915 -0.09239 -0.07642 -0.06713 -0.04606 -0.04562 -0.03822 0.04974 0.05435 0.07391 0.07812 0.07939 0.10382 0.12142 0.12631 0.13259 0.13346 0.14383 0.15686 0.15906 0.15944 0.15976 0.20235 0.21401 0.21699 0.22800 0.23714 0.24464 0.25718 0.26099 0.27188 0.27257 0.27678 0.29181 0.30689 0.30838 0.31075 0.31240 0.33441 0.33488 0.34183 0.35661 0.36963 0.37782 0.37977 0.38830 0.39673 0.40743 0.42961 0.45546 0.46622 0.47139 0.47457 0.48854 0.49346 0.54857 0.58590 0.59041 0.59821 0.60045 0.61494 0.63189 0.64044 0.64277 0.65410 0.65729 0.69650 0.69938 0.70335 0.71761 0.73008 0.77603 0.78000 0.79028 0.79805 0.84852 0.85305 0.85528 0.86875 0.89628 0.89900 0.92872 0.93010 0.93310 0.98250 1.01690 1.02961 1.05020 1.05235 1.05610 1.11074 1.12852 1.18000 1.22128 1.25995 1.30263 1.35873 1.42769 1.62458 1.63270 1.65427 1.73262 5.88230 5.88242 5.89333 5.89349 5.90260 5.90423 8.64634 8.65436 22.24607 22.34410 22.34592 22.49140 22.54623 22.54917 22.55161 22.58876 22.67785 22.74364 41.47077 41.48231 41.49406 41.51084 217.52010 217.52854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O O C C C C C C C C C C H H H H H H H H -0.002851 -0.002853 -0.288889 -0.288887 -0.185837 -0.185839 0.362760 0.362769 -0.285009 -0.385900 -0.385894 -0.285017 0.315285 0.315277 -0.690661 -0.690659 0.307350 0.261889 0.261889 0.307348 0.295927 0.295938 0.295931 0.295932 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 Cl Cl O O O O C C C C C C C C C C -0.002851 -0.002853 -0.288889 -0.288887 -0.185837 -0.185839 0.362760 0.362769 0.022342 -0.124011 -0.124005 0.022331 0.315285 0.315277 -0.098796 -0.098796 0.00000 -1.22566982e-04 -6.72457486e-07 2.16240996e-03 2.49649312e+02 1.26817232e+01 1.26892894e+02 3.91235580e-03 5.00651170e-03 6.08750544e+01 -0.0020 -0.0014 -0.0011 3.2081 5.4451 17.5344 18.0122 24.9658 28.4705 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0122 24.9067 28.4705 41.9320 45.6793 59.1773 75.6414 105.3535 181.1129 183.2087 207.3911 254.9483 284.7194 325.5299 365.0731 374.1846 417.4007 510.0349 513.1285 528.0439 533.2931 609.5156 655.1093 670.1075 686.3325 713.4352 744.9522 769.9452 798.5330 836.2667 857.0075 899.5767 901.8664 912.1014 912.2159 971.1600 982.3580 1004.3896 1082.1502 1091.8804 1120.5369 1144.7669 1152.9062 1152.9157 1160.7075 1207.9635 1281.2138 1281.3245 1300.0711 1377.4033 1415.7759 1421.2007 1421.6040 1478.3830 1581.8161 1617.0527 1679.8148 1682.0219 3059.2211 3059.2590 3134.1534 3134.1566 3168.6360 3170.6948 3213.0564 3214.7873 11.4989 5.4360 12.1792 2.7823 4.7614 13.5989 5.0572 12.8312 10.6856 8.3349 10.3410 12.1786 11.3204 10.3735 5.1604 6.7034 3.0936 12.5509 2.7883 3.1310 2.9141 7.1352 8.1976 8.8829 7.3748 3.8443 6.8058 7.4699 7.9960 1.2564 1.5530 7.1265 6.9097 1.7816 1.7813 1.3146 1.3279 3.0211 4.2001 4.4562 1.3163 2.6904 1.1051 1.1052 1.7208 2.3760 1.3824 1.3876 1.2742 8.3574 3.0109 1.0846 1.1461 2.3868 7.2247 7.0222 10.8614 11.0551 1.0571 1.0571 1.1073 1.1073 1.0913 1.0918 1.0948 1.0955 0.0022 0.0020 0.0058 0.0029 0.0059 0.0281 0.0170 0.0839 0.2065 0.1648 0.2621 0.4664 0.5407 0.6477 0.4052 0.5530 0.3176 1.9236 0.4326 0.5144 0.4883 1.5618 2.0728 2.3501 2.0468 1.1529 2.2253 2.6091 3.0040 0.5177 0.6720 3.3978 3.3113 0.8733 0.8733 0.7305 0.7550 1.7957 2.8979 3.1301 0.9738 2.0773 0.8655 0.8656 1.3659 2.0427 1.3370 1.3422 1.2689 9.3421 3.5558 1.2908 1.3647 3.0736 10.6508 10.8187 18.0575 18.4279 5.8287 5.8290 6.4084 6.4085 6.4559 6.4670 6.6592 6.6706 4.2288 0.0000 0.2224 17.3060 0.0000 2.3898 0.0000 0.0000 0.0002 4.3873 0.7578 0.0000 3.5298 15.3027 0.0000 0.0000 0.1249 0.0022 20.1120 0.0001 1.8994 0.0000 23.3647 42.7109 0.0000 0.0000 0.0000 44.7036 0.0000 0.0000 114.3269 0.0004 116.0406 0.0001 12.4059 0.0000 1.0561 35.4544 1290.6350 0.0011 91.0876 385.3464 0.0028 0.1127 0.0000 0.0000 43.8307 0.0002 0.0000 23.4206 24.8398 0.0001 49.6899 255.2137 0.0000 0.0000 345.1856 0.0099 21.6690 0.0169 0.2814 1.6395 4.1391 0.0000 8.5073 0.0002 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.32 0.00 0.00 0.32 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.18 -0.12 -0.18 -0.21 0.12 0.18 -0.21 0.12 0.18 -0.21 -0.12 -0.18 -0.21 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.10 0.20 0.36 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