Gaussian 09 GINC-KIMIK2022 CBGUSER 000055122 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.48679999999985 0 1 AuxInfo=1/0/N:15,10,9,14,12,16,13,6,5,11,8,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s4s5;s4s6;s5;s6;s1s7;s8;s2s9;s11s13;s10;s3s12s15;s9;s10;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18220.inp" -scrdir="/scratch/" chk=000055122.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000055122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 12 13 14 15 15 11 13 16 7 8 6 7 9 8 10 11 12 13 17 15 18 14 16 19 14 20 16 21 1.7128 1.7238 1.724 1.362 1.3622 1.4257 1.3914 1.4072 1.3913 1.4071 1.3939 1.3938 1.4014 1.0865 1.4013 1.086 1.3978 1.398 1.0843 1.3968 1.089 1.3966 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 7 5 5 8 4 4 5 4 4 6 5 5 13 6 6 15 1 1 7 8 8 16 2 2 9 11 11 13 10 10 16 3 3 12 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 7 9 9 8 10 10 5 11 11 6 12 12 13 17 17 15 18 18 7 14 14 16 19 19 9 14 14 13 20 20 16 21 21 12 15 15 107.1675 105.9931 135.6299 118.377 105.988 135.6277 118.3843 110.4234 125.455 124.1216 110.4279 125.4524 124.1197 118.8015 120.2428 120.9557 118.793 121.0789 120.1281 122.1905 121.3401 116.4694 116.4665 121.2087 122.3248 119.3617 119.628 121.0103 121.2202 119.2584 119.5214 121.0229 118.5652 120.4119 119.2879 119.4985 121.2136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 8 7 7 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 4 4 5 5 4 4 6 6 5 5 17 17 6 6 18 18 1 1 7 7 8 8 19 19 2 2 9 9 10 10 21 21 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 7 7 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 5 11 6 12 8 10 8 10 4 11 4 11 13 17 13 17 4 12 4 12 15 18 15 18 1 14 1 14 16 19 16 19 2 14 2 14 16 21 16 21 13 20 13 20 3 15 3 15 11 20 11 20 3 12 3 12 -0.0088 179.9962 0.0145 -179.9883 0.0086 -179.9942 179.9969 -0.0058 0.0 179.995 -179.9907 0.0043 179.9945 0.0009 -0.0182 179.9881 -0.0144 179.9883 179.9878 -0.0095 179.9981 0.0119 -0.0049 -179.9911 0.0103 179.9945 -179.984 0.0003 -179.9877 -0.0059 0.0091 179.9909 179.9977 0.0283 -0.0086 -179.9781 0.0193 -179.9807 -179.9944 0.0057 179.9939 -0.0144 0.0095 -179.9988 179.9255 0.0057 -0.0561 -179.9759 -179.9936 0.0147 -0.0242 179.9841 -179.9396 -0.02 0.0603 179.98 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 7021 NPrTT= 34801 LenC2= 5984 LenP2D= 19645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.60D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01925 0.01998 0.02025 0.02030 0.02039 0.02065 0.02076 0.02098 0.02100 0.02124 0.02124 0.02125 0.02126 0.02146 0.02146 0.02170 0.02172 0.02188 0.15192 0.16000 0.16002 0.16003 0.16037 0.16247 0.22495 0.23538 0.23590 0.24618 0.24906 0.25000 0.25000 0.25003 0.25016 0.25079 0.28104 0.33161 0.34057 0.34947 0.35064 0.35238 0.35296 0.35491 0.38426 0.39643 0.41615 0.41742 0.42007 0.44337 0.45255 0.45316 0.45759 0.45875 0.46335 0.46489 0.48307 0.49752 0.51438 RFO step: Lambda=-5.38473809D-06. 1 2 0.00070471 0.00000031 0.00000032 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D53 D54 D55 D56 3.41170 3.44084 3.43753 2.67108 2.67997 2.76268 2.69893 2.67016 2.69625 2.67132 2.64591 2.64506 2.65843 2.06518 2.66690 2.06827 2.66414 2.66319 2.06360 2.67789 2.06499 2.68075 2.06621 1.83149 1.84474 2.34597 2.09247 1.85293 2.35874 2.07152 1.95114 2.20119 2.13085 1.94447 2.17215 2.16656 2.04391 2.13003 2.10924 2.07645 2.11704 2.08970 2.11036 2.10506 2.06777 2.01071 2.13405 2.13842 2.07521 2.05468 2.15330 2.07807 2.09924 2.10588 2.09180 2.10567 2.08572 2.06709 2.06676 2.14933 -0.00004 3.14157 0.00005 -3.14157 0.00001 3.14159 -3.14157 0.00001 0.00001 -3.14159 -3.14158 -0.00001 -3.14159 0.00000 0.00001 -3.14159 -0.00004 3.14158 3.14157 0.00000 3.14158 0.00003 -0.00003 -3.14158 -0.00004 3.14158 3.14157 0.00000 -3.14156 -0.00001 0.00000 3.14156 3.14156 -0.00002 -0.00002 3.14158 0.00006 -3.14153 -3.14158 0.00002 -3.14157 0.00004 0.00000 -3.14157 3.14159 0.00003 0.00003 -3.14153 -3.14157 0.00000 0.00001 3.14158 3.14157 -0.00006 -0.00003 3.14153 -0.00005 0.00011 0.00004 -0.00086 0.00000 -0.00058 -0.00059 0.00016 -0.00091 0.00011 -0.00016 0.00010 -0.00021 -0.00009 0.00000 -0.00008 -0.00017 -0.00014 -0.00017 -0.00028 -0.00012 -0.00047 -0.00010 0.00001 0.00008 0.00000 -0.00008 0.00004 -0.00014 0.00010 -0.00003 -0.00003 0.00006 -0.00010 -0.00003 0.00013 -0.00006 -0.00002 0.00007 -0.00011 0.00001 0.00010 -0.00008 -0.00008 0.00016 -0.00023 0.00011 0.00011 -0.00025 0.00008 0.00016 -0.00024 0.00008 0.00016 -0.00011 -0.00009 0.00020 -0.00016 -0.00006 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00144 0.00166 0.00151 0.00033 0.00083 -0.00016 -0.00046 0.00008 -0.00059 -0.00018 -0.00046 0.00002 -0.00026 -0.00021 0.00012 -0.00006 -0.00010 -0.00023 -0.00023 -0.00037 -0.00032 -0.00044 -0.00022 -0.00034 0.00014 -0.00020 0.00006 0.00017 -0.00023 0.00006 0.00006 0.00026 -0.00033 -0.00004 -0.00026 0.00030 -0.00034 0.00031 0.00004 0.00003 -0.00009 0.00006 -0.00048 -0.00042 0.00090 -0.00068 0.00049 0.00020 -0.00040 -0.00040 0.00080 -0.00109 0.00060 0.00049 -0.00053 0.00045 0.00008 -0.00043 -0.00040 0.00082 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00003 -0.00096 -0.00060 -0.00070 -0.00188 -0.00045 -0.00122 -0.00089 0.00036 -0.00144 0.00044 0.00004 0.00025 -0.00023 -0.00008 -0.00003 -0.00017 -0.00026 -0.00007 -0.00029 -0.00022 -0.00009 -0.00060 -0.00010 0.00027 0.00013 0.00020 -0.00033 0.00005 -0.00043 0.00039 -0.00017 -0.00022 0.00039 -0.00027 0.00003 0.00024 -0.00001 -0.00036 0.00038 -0.00052 0.00002 0.00050 0.00002 -0.00001 0.00000 -0.00056 0.00018 0.00038 -0.00081 0.00057 0.00023 -0.00027 -0.00017 0.00045 0.00001 -0.00110 0.00109 -0.00040 -0.00003 0.00044 0.00007 0.00004 -0.00009 -0.00004 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00008 0.00003 0.00005 0.00001 0.00003 -0.00006 0.00006 -0.00003 0.00004 0.00003 0.00001 0.00000 -0.00007 0.00001 -0.00002 0.00006 0.00005 0.00000 0.00004 -0.00001 -0.00011 -0.00011 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 0.00009 -0.00004 0.00001 -0.00012 -0.00004 -0.00002 0.00001 0.00003 -0.00003 0.00010 -0.00003 0.00010 0.00048 0.00106 0.00081 -0.00155 0.00037 -0.00138 -0.00135 0.00043 -0.00204 0.00026 -0.00043 0.00027 -0.00050 -0.00029 0.00009 -0.00023 -0.00035 -0.00031 -0.00052 -0.00058 -0.00041 -0.00105 -0.00032 -0.00007 0.00027 0.00000 -0.00027 0.00022 -0.00066 0.00044 -0.00010 0.00004 0.00006 -0.00031 -0.00023 0.00054 -0.00036 -0.00006 0.00041 -0.00049 -0.00007 0.00056 -0.00047 -0.00043 0.00090 -0.00124 0.00066 0.00058 -0.00121 0.00017 0.00104 -0.00136 0.00043 0.00093 -0.00052 -0.00065 0.00117 -0.00083 -0.00043 0.00126 0.00005 0.00003 -0.00007 -0.00003 -0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00002 0.00004 0.00000 0.00002 -0.00005 0.00005 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00004 0.00004 0.00001 0.00003 0.00000 -0.00009 -0.00008 -0.00002 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00005 -0.00003 -0.00001 -0.00008 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00008 0.00000 0.00007 3.41219 3.44190 3.43834 2.66953 2.68034 2.76130 2.69758 2.67059 2.69421 2.67159 2.64549 2.64533 2.65793 2.06490 2.66699 2.06804 2.66379 2.66288 2.06308 2.67731 2.06459 2.67970 2.06589 1.83142 1.84501 2.34598 2.09220 1.85315 2.35808 2.07196 1.95104 2.20124 2.13091 1.94416 2.17192 2.16711 2.04356 2.12997 2.10965 2.07596 2.11697 2.09026 2.10990 2.10463 2.06866 2.00947 2.13471 2.13900 2.07400 2.05485 2.15434 2.07670 2.09967 2.10682 2.09128 2.10502 2.08689 2.06626 2.06633 2.15060 0.00001 -3.14159 -0.00002 3.14158 -0.00001 -3.14159 3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00001 0.00000 -3.14158 0.00002 -3.14159 -3.14158 0.00000 -3.14158 -0.00001 0.00002 -3.14159 0.00000 -3.14159 3.14158 0.00000 3.14157 -0.00001 -0.00001 -3.14159 -3.14159 -0.00001 0.00000 3.14158 -0.00003 3.14157 3.14158 0.00000 -3.14159 0.00001 0.00000 3.14159 -3.14155 0.00000 0.00002 3.14158 3.14158 -0.00001 0.00001 -3.14159 3.14157 0.00002 -0.00003 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000913 0.000170 0.003161 0.000705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.535193e-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 1 2 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 12 12 13 14 15 15 11 13 16 7 8 6 7 9 8 10 11 12 13 17 15 18 14 16 19 14 20 16 21 1.8054 1.8208 1.8191 1.4135 1.4182 1.4619 1.4282 1.413 1.4268 1.4136 1.4002 1.3997 1.4068 1.0928 1.4113 1.0945 1.4098 1.4093 1.092 1.4171 1.0927 1.4186 1.0934 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 6 6 7 5 5 8 4 4 5 4 4 6 5 5 13 6 6 15 1 1 7 8 8 16 2 2 9 11 11 13 10 10 16 3 3 12 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 7 9 9 8 10 10 5 11 11 6 12 12 13 17 17 15 18 18 7 14 14 16 19 19 9 14 14 13 20 20 16 21 21 12 15 15 104.9368 105.6957 134.4144 119.8898 106.1651 135.1458 118.6891 111.7923 126.1189 122.0888 111.4101 124.4551 124.1348 117.1076 122.0419 120.8505 118.9718 121.2973 119.7309 120.9148 120.6109 118.4742 115.2054 122.2719 122.5227 118.9005 117.7244 123.3751 119.0645 120.2774 120.6581 119.8511 120.6458 119.5031 118.4356 118.4166 123.1478 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 7 7 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 4 4 5 5 4 4 6 6 5 5 17 17 6 6 18 18 1 1 7 7 8 8 19 19 2 2 9 9 10 10 21 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 7 7 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 5 11 6 12 8 10 8 10 4 11 4 11 13 17 13 17 4 12 4 12 15 18 15 18 1 14 1 14 16 19 16 19 2 14 2 14 16 21 16 21 13 20 13 20 3 15 3 15 11 20 11 20 3 12 3 -0.0022 -180.0014 0.0027 180.0013 0.0009 -180.0001 180.0013 0.0004 0.0008 -179.9999 180.0005 -0.0003 180.0003 -0.0002 0.0008 -179.9996 -0.0023 -180.0008 -180.0015 -0.0001 -180.0006 0.002 -0.0016 -179.9991 -0.0022 -180.001 179.9987 -0.0001 180.0018 -0.0005 0.0001 -180.0021 -180.0018 -0.0009 -0.0013 179.9995 0.0032 180.0035 180.0007 0.001 -179.9988 0.0024 0.0 180.0012 -180.0004 0.0015 0.0019 180.0038 180.0014 0.0002 0.0006 -180.0007 179.9987 -0.0033 -0.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22403 0.97461 1.00936 1.09381 0.91494 1.80320 1.78300 1.80244 0.22665 0.22829 0.22737 0.93641 0.67950 0.91922 0.91863 0.51669 0.94915 0.74381 1.22404 0.97443 1.00974 1.08882 0.92511 1.79150 1.79481 1.80257 0.22766 0.22743 0.22754 0.78678 0.82846 0.91904 0.69739 0.76657 0.96348 0.74382 1.22404 0.97443 1.00979 1.08928 0.92317 1.78362 1.80291 1.80232 0.22822 0.22683 0.22756 0.68740 0.93094 0.91583 0.53247 0.92965 0.95994 1.13222 0.85939 0.94823 0.87501 0.99628 1.22334 1.26115 0.13979 0.33261 0.44293 1.17421 0.81378 0.75376 0.38641 0.93156 0.91996 0.82173 -0.11774 -0.17569 0.22634 1.17419 0.81380 0.75170 0.39385 0.92025 0.92901 0.83108 -0.11417 -0.10769 0.22844 1.17425 0.81372 0.76862 0.25564 0.84264 0.89557 0.87201 -0.14775 0.00945 0.18634 1.17430 0.81375 0.77384 0.28352 0.88464 0.86538 0.84695 -0.09720 0.04276 0.19394 1.17430 0.81401 0.74469 0.55046 0.89767 0.95310 0.78938 0.04354 0.20691 0.22137 1.17435 0.81403 0.75068 0.55221 0.91633 0.94794 0.76101 0.06002 0.17000 0.22968 1.17425 0.81396 0.73468 0.71606 0.94887 0.82076 0.86312 0.08930 -0.06222 0.25777 1.17426 0.81408 0.74400 0.54401 0.90368 0.95273 0.80500 0.02241 0.14068 0.22226 1.17433 0.81398 0.74813 0.62245 0.86706 0.89136 0.84859 -0.02153 -0.02523 0.25623 1.17431 0.81402 0.74822 0.51597 0.94609 0.89923 0.79645 0.14649 -0.06879 0.21399 1.17433 0.81407 0.75070 0.51100 0.93297 0.91788 0.78659 0.07299 0.01631 0.23140 1.17436 0.81398 0.75259 0.61762 0.80588 0.95831 0.83603 -0.07259 0.01344 0.25378 0.51494 0.21719 0.51793 0.23003 0.51100 0.20393 0.51013 0.21634 0.51424 0.22933 0.3159 1.5684 0.0007 1.5999 -115.4231 -107.0867 -114.1522 3.9928 0.0005 0.0024 -3.2025 5.1340 -1.9315 3.9928 0.0005 0.0024 5.2662 37.2712 -0.0344 32.7806 -4.6496 0.0011 9.0528 2.5863 -0.0056 0.0042 -6333.7175 -1612.3611 -122.2969 155.4874 -0.0213 71.3907 0.0331 -0.0725 0.0186 -1286.4389 -1092.3603 -311.9453 0.0189 -0.0281 17.2996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.48679999999985 AuxInfo=1/0/N:15,10,9,14,12,16,13,6,5,11,8,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s4s5;s4s6;s5;s6;s1s7;s8;s2s9;s11s13;s10;s3s12s15;s9;s10;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.564752 0.000000 8.411457 10.046791 0.000000 3.187003 5.991127 5.274164 0.000000 4.139763 4.089177 6.042126 2.352995 0.000000 5.065153 5.433240 4.620866 2.350373 1.461948 0.000000 2.795946 4.586204 6.301965 1.413474 1.428213 2.303648 0.000000 4.576587 6.378634 4.057097 1.418179 2.309650 1.426794 2.245553 0.000000 4.681791 2.787524 7.259330 3.674105 1.412985 2.650503 2.459195 3.711361 0.000000 6.478629 6.169740 4.110328 3.665538 2.658124 1.413602 3.708264 2.443457 3.452947 0.000000 1.805396 4.097000 7.662247 2.508294 2.474846 3.649569 1.400156 3.610979 2.876422 5.024329 0.000000 5.640171 7.751678 2.781463 2.493292 3.664411 2.497241 3.602400 1.399704 5.037114 2.891984 4.920315 0.000000 4.111348 1.820815 8.446248 4.170561 2.405631 3.839630 2.765767 4.627289 1.406781 4.813189 2.436535 6.018731 0.000000 2.799843 2.779251 8.650848 3.756504 2.831164 4.256524 2.414580 4.622391 2.486058 5.481190 1.409804 6.004014 1.417079 0.000000 7.280796 7.569198 2.788799 4.192039 3.866910 2.433634 4.648112 2.782182 4.825390 1.411264 6.035576 2.486939 6.151435 6.686511 0.000000 6.905517 8.231109 1.819062 3.718609 4.226450 2.802090 4.580790 2.371796 5.444262 2.448888 5.968135 1.409299 6.628957 6.879068 1.418590 0.000000 5.774437 2.921734 7.425133 4.550290 2.197576 3.018222 3.464086 4.308982 1.092848 3.372805 3.969041 5.513777 2.179474 3.470714 4.783191 5.656124 0.000000 7.098866 5.857581 4.961601 4.541477 3.020067 2.191711 4.305116 3.449025 3.364947 1.094482 5.493481 3.986347 4.771605 5.686943 2.172919 3.439796 2.940456 0.000000 5.680849 8.526483 2.941974 2.795969 4.489534 3.489334 4.123577 2.187213 5.896613 3.983989 5.303257 1.092012 6.742522 6.527973 3.482845 2.198503 6.473770 5.078359 0.000000 2.943985 2.900237 9.697661 4.670754 3.923735 5.346986 3.411198 5.650174 3.467687 6.571458 2.176030 7.013160 2.186647 1.092747 7.778196 7.941228 4.360783 6.747226 7.465834 0.000000 8.363243 8.278124 2.896193 5.285392 4.810694 3.432362 5.698099 3.875085 5.616113 2.181804 7.072824 3.461747 6.990311 7.641783 1.093393 2.176149 5.397896 2.511401 4.368330 8.734185 0.000000 0.7030921 0.1854184 0.1467244 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= 178 178 178 178 178 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 7021 NPrTT= 34801 LenC2= 5950 LenP2D= 19445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.32D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 178 178 178 178 178 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1914.46268895601 -1914.50453678497 -0.041847828957 -1914.64717614458 -0.142639359613 -1914.63909659471 0.008079549865 -1914.70213345902 -0.063036864306 -1914.70858430687 -0.006450847852 -1914.70890620957 -0.000321902698 -1914.70894137542 -0.000035165853 -1914.70894530032 -0.000003924895 -1914.70894817531 -0.000002874996 -1914.70894804944 0.000000125870 -1914.70894811589 -0.000000066452 -1914.70894852997 -0.000000414078 -1914.70894854635 -0.000000016374 -1914.70894854730 -0.000000000953 -1914.70894854737 -0.000000000067 -1914.70894854736 0.000000000005 -1914.70894854742 -0.000000000063 -1914.70894855 18 1.909519642192e+03 -7.099629939484e+03 1.987490121192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739238. IVT= 133828 IEndB= 133828 NGot= 939524096 MDV= 760492199 LenX= 760492199 LenY= 760454122 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24270939e-01 6.17044162e-01 2.59667904e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.007053376 -0.042473272 0.000003847 -0.033644374 0.027019566 -0.000000401 0.041905437 -0.008564233 -0.000003540 0.004228610 -0.053524296 -0.000019187 -0.025690129 0.024331886 0.000020763 0.012943361 0.028150098 -0.000015142 -0.020292715 -0.010890704 -0.000001676 0.029976842 -0.002011074 -0.000014186 0.005725193 0.009172591 -0.000026493 -0.002543978 0.001397364 0.000005763 0.006390999 0.035245682 0.000011839 -0.002693221 -0.008340462 -0.000002495 0.035378816 -0.011310252 0.000039667 -0.014661492 -0.011511677 -0.000027071 -0.002861619 0.020851560 -0.000025130 -0.028594533 -0.003401967 0.000058278 -0.001081079 0.005544933 -0.000003432 -0.000875757 0.005677692 -0.000000675 0.002198704 -0.005362402 -0.000000938 -0.003366259 -0.001668462 0.000000931 0.004610571 0.001667429 -0.000000723 0.053524296 0.016278381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1914.72898506634 -1914.72905268026 -0.000067613912 -1914.72903828862 0.000014391639 -1914.72907084031 -0.000032551697 -1914.72907205516 -0.000001214841 -1914.72907210656 -0.000000051409 -1914.72907212271 -0.000000016148 -1914.72907212335 -0.000000000642 -1914.72907212359 -0.000000000234 -1914.72907212354 0.000000000052 -1914.72907212 10 1.908299754289e+03 -7.043449078174e+03 1.960136457033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739238. IVT= 133828 IEndB= 133828 NGot= 939524096 MDV= 760492199 LenX= 760492199 LenY= 760454122 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1.52387 -0.00098 -1.13031 1.53975 -0.00004 -0.33686 0.56794 0.59344 -0.02715 0.05984 -1.05925 0.63391 0.00008 0.49149 0.00006 -0.01134 0.03044 0.00000 0.19586 -0.48292 -0.00018 2.21580 1.31754 -1.81227 0.75072 0.97270 0.32562 1.04637 -0.92219 0.00009 -0.00046 0.22848 0.00005 -0.59005 0.36027 -0.00042 0.19585 0.67738 -0.63844 0.01841 -1.25591 -0.11769 -0.34023 -0.01910 0.71570 -1.05086 0.47480 0.38809 -1.44530 -0.97348 0.36515 -0.18904 -0.28129 1.77455 -0.82570 -2.01443 1.95634 -0.48627 0.80989 1.06417 0.89100 3.01104 -0.29799 0.00000 -0.00001 0.00000 0.00485 -0.01514 0.09043 0.05036 -0.01905 0.00062 -0.16437 -0.15684 0.06028 -0.06804 -0.01240 -0.08750 -0.06149 0.12701 -0.02502 0.01547 0.00563 -0.00383 -0.03624 0.05012 -0.09195 -0.02791 -0.03272 -0.03310 0.01226 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22400 0.97492 1.00972 1.09446 0.92258 1.80290 1.78166 1.80262 0.22701 0.22890 0.22765 0.92863 0.65560 0.91815 0.93628 0.55430 0.96673 0.74384 1.22401 0.97472 1.01013 1.08979 0.93022 1.79054 1.79423 1.80267 0.22818 0.22789 0.22782 0.76880 0.81570 0.91685 0.72661 0.79463 0.97985 0.74384 1.22401 0.97470 1.01018 1.09016 0.92799 1.78227 1.80270 1.80246 0.22884 0.22718 0.22784 0.66342 0.92414 0.91422 0.56820 0.95016 0.97659 1.13239 0.85923 0.95706 0.90585 0.97074 1.17938 1.26553 0.18104 0.33394 0.45379 1.17429 0.81383 0.75152 0.43108 0.91613 0.90319 0.81234 -0.11210 -0.18061 0.23429 1.17427 0.81385 0.74948 0.43353 0.90520 0.91306 0.82150 -0.11745 -0.12841 0.23206 1.17434 0.81379 0.76488 0.31349 0.83304 0.87304 0.85985 -0.16208 0.00889 0.19506 1.17441 0.81378 0.77103 0.35110 0.86897 0.84244 0.83600 -0.09578 0.02847 0.20386 1.17432 0.81403 0.74588 0.56000 0.89161 0.95279 0.78791 0.05083 0.19486 0.22116 1.17437 0.81405 0.75058 0.56168 0.90988 0.94335 0.76106 0.05546 0.16017 0.23209 1.17439 0.81395 0.73198 0.76071 0.93413 0.78254 0.85067 0.03538 -0.05042 0.25587 1.17429 0.81410 0.74567 0.55782 0.89749 0.95113 0.79896 0.03840 0.12861 0.22278 1.17448 0.81397 0.74716 0.65470 0.83843 0.86140 0.83689 -0.03820 -0.04156 0.25475 1.17435 0.81406 0.75014 0.53548 0.94675 0.88585 0.79085 0.15424 -0.04256 0.21743 1.17437 0.81410 0.75195 0.52562 0.92765 0.90945 0.78044 0.07274 0.02923 0.23355 1.17451 0.81399 0.75076 0.65113 0.76109 0.94287 0.82451 -0.04907 -0.02972 0.25338 0.50975 0.21883 0.51328 0.23639 0.50577 0.20648 0.50590 0.21280 0.51041 0.23075 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl O C C C C C C C C C C C C H H H H H 0.000058 -0.046498 -0.038907 -0.238959 0.256012 0.202917 0.325704 0.205715 -0.393402 -0.362683 -0.289210 -0.329239 -0.102022 -0.226574 -0.219097 -0.093449 0.271420 0.250324 0.287751 0.281294 0.258845 0.00000 1.55197740e-01 7.47359583e-01 7.33940947e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3945 1.8996 0.0002 1.9401 -118.2503 -107.8827 -115.1336 4.3831 0.0006 0.0006 -4.4947 5.8728 -1.3781 4.3831 0.0006 0.0006 0.3061 41.9229 -0.0031 38.2152 -6.0335 0.0005 9.5644 3.2545 0.0010 0.0025 -6647.3661 -1702.6364 -124.0711 175.1200 0.0532 71.0356 -0.0448 0.0424 -0.0558 -1346.5676 -1139.0848 -329.0278 -0.0130 0.0171 17.4403 0 -1914.7290721 9.883E-9 3.401E-4 -3.3417111,4.3662821,-1.024571,3.2587433,0.0004764,0.00043 C01 [X(C12H5Cl3O1)] 0.1551977 0.7473596 0.0000734 @ 0.000008870 0.000050736 0.000000721 -0.000019758 0.000141463 -0.000000631 0.000035465 -0.000034548 0.000000131 -0.000733673 0.000510090 -0.000003763 0.000666295 -0.000620738 -0.000000769 -0.000291530 -0.001119959 -0.000004390 0.000620847 0.000005595 0.000002186 -0.000284779 0.001061137 0.000003452 -0.000427368 0.000303312 0.000000749 0.000002642 0.000337975 0.000004083 0.000128963 0.000336036 -0.000001238 0.000406219 -0.000428261 0.000001310 0.000407127 -0.000566132 0.000000499 -0.000252340 0.000033163 0.000001388 0.000508008 -0.000483966 -0.000002444 -0.000684596 0.000476738 0.000003075 0.000028386 -0.000098723 0.000000180 -0.000018248 -0.000093899 -0.000000247 -0.000052943 0.000161739 -0.000001630 0.000125051 0.000003723 -0.000000797 -0.000172635 0.000024522 -0.000001865 266.48679999999985 AuxInfo=1/0/N:15,10,9,14,12,16,13,6,5,11,8,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s4s5;s4s6;s5;s6;s1s7;s8;s2s9;s11s13;s10;s3s12s15;s9;s10;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000055122 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H5Cl3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.48679999999985 0 1 AuxInfo=1/0/N:15,10,9,14,12,16,13,6,5,11,8,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s4s5;s4s6;s5;s6;s1s7;s8;s2s9;s11s13;s10;s3s12s15;s9;s10;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18608.inp" -scrdir="/scratch/" chk=000055122-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000055122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001142 0.000341 0.004619 0.001306 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.908003e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1260.2838030217 194 440 194 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 266.48679999999985 AuxInfo=1/0/N:15,10,9,14,12,16,13,6,5,11,8,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s4s5;s4s6;s5;s6;s1s7;s8;s2s9;s11s13;s10;s3s12s15;s9;s10;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.564751 0.000000 8.411457 10.046791 0.000000 3.187003 5.991127 5.274164 0.000000 4.139763 4.089177 6.042127 2.352996 0.000000 5.065153 5.433240 4.620866 2.350373 1.461948 0.000000 2.795946 4.586204 6.301965 1.413474 1.428213 2.303648 0.000000 4.576587 6.378634 4.057097 1.418179 2.309651 1.426794 2.245553 0.000000 4.681790 2.787524 7.259330 3.674104 1.412985 2.650503 2.459194 3.711361 0.000000 6.478628 6.169740 4.110328 3.665537 2.658124 1.413602 3.708263 2.443456 3.452947 0.000000 1.805396 4.096999 7.662248 2.508295 2.474846 3.649569 1.400157 3.610979 2.876421 5.024329 0.000000 5.640170 7.751678 2.781463 2.493292 3.664411 2.497241 3.602400 1.399704 5.037114 2.891984 4.920315 0.000000 4.111348 1.820815 8.446248 4.170561 2.405631 3.839630 2.765766 4.627289 1.406782 4.813188 2.436534 6.018731 0.000000 2.799843 2.779250 8.650848 3.756504 2.831164 4.256525 2.414580 4.622391 2.486058 5.481190 1.409804 6.004014 1.417079 0.000000 7.280797 7.569198 2.788799 4.192039 3.866911 2.433634 4.648111 2.782182 4.825390 1.411264 6.035576 2.486939 6.151435 6.686511 0.000000 6.905517 8.231109 1.819062 3.718609 4.226450 2.802090 4.580789 2.371796 5.444262 2.448887 5.968135 1.409299 6.628957 6.879068 1.418590 0.000000 5.774437 2.921735 7.425133 4.550290 2.197576 3.018222 3.464085 4.308982 1.092849 3.372805 3.969041 5.513777 2.179475 3.470715 4.783191 5.656124 0.000000 7.098866 5.857581 4.961601 4.541477 3.020067 2.191711 4.305116 3.449025 3.364948 1.094482 5.493481 3.986347 4.771605 5.686943 2.172919 3.439796 2.940456 0.000000 5.680849 8.526483 2.941974 2.795968 4.489534 3.489334 4.123576 2.187214 5.896613 3.983989 5.303257 1.092012 6.742522 6.527973 3.482845 2.198504 6.473770 5.078359 0.000000 2.943985 2.900236 9.697662 4.670755 3.923735 5.346986 3.411199 5.650175 3.467687 6.571458 2.176030 7.013161 2.186647 1.092748 7.778197 7.941228 4.360784 6.747227 7.465834 0.000000 8.363243 8.278124 2.896193 5.285392 4.810694 3.432361 5.698099 3.875085 5.616113 2.181804 7.072824 3.461747 6.990312 7.641784 1.093393 2.176149 5.397896 2.511401 4.368331 8.734186 0.000000 C12H5Cl3O 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 0 266.48679999999985 AuxInfo=1/0/N:15,10,9,14,12,16,13,6,5,11,8,7,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s4s5;s4s6;s5;s6;s1s7;s8;s2s9;s11s13;s10;s3s12s15;s9;s10;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7030922 0.1854184 0.1467244 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= 7021 NPrTT= 34801 LenC2= 5950 LenP2D= 19445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.32D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 178 178 178 178 178 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1914.51827071957 -1914.54513504504 -0.026864325476 -1914.66617161097 -0.121036565926 -1914.65344926036 0.012722350610 -1914.71977392861 -0.066324668252 -1914.72861031661 -0.008836388000 -1914.72895544063 -0.000345124018 -1914.72899276675 -0.000037326119 -1914.72899771949 -0.000004952750 -1914.72907663293 -0.000078913438 -1914.72907636859 0.000000264341 -1914.72907665870 -0.000000290111 -1914.72907698915 -0.000000330449 -1914.72907701405 -0.000000024902 -1914.72907701545 -0.000000001393 -1914.72907701564 -0.000000000197 -1914.72907701567 -0.000000000030 -1914.72907701564 0.000000000030 -1914.72907702 18 1.908299850947e+03 -7.043449332442e+03 1.960136601458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739550. IVT= 134140 IEndB= 134140 NGot= 939524096 MDV= 760491887 LenX= 760491887 LenY= 760453810 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= 18915 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182612016. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.30D-14 1.52D-09 XBig12= 6.79D+02 1.63D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.30D-14 1.52D-09 XBig12= 1.11D+02 1.85D+00. 63 vectors produced by pass 2 Test12= 1.30D-14 1.52D-09 XBig12= 1.19D+00 1.87D-01. 63 vectors produced by pass 3 Test12= 1.30D-14 1.52D-09 XBig12= 2.63D-03 6.13D-03. 61 vectors produced by pass 4 Test12= 1.30D-14 1.52D-09 XBig12= 7.84D-07 7.64D-05. 19 vectors produced by pass 5 Test12= 1.30D-14 1.52D-09 XBig12= 1.07D-10 9.48D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.52D-09 XBig12= 1.51D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 334 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.828 -2.434 172.605 0.003 -0.008 57.354 507.619 -8.646 377.936 0.007 -0.019 83.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1119.800S 2017-05-19T07:36:11.000+02:00 -100.72528 -100.71888 -100.71838 -18.85218 -9.99904 -9.99696 -9.99650 -9.99104 -9.99081 -9.95740 -9.95060 -9.94881 -9.94657 -9.94536 -9.94499 -9.94000 -9.20403 -9.19787 -9.19737 -7.03032 -7.02383 -7.02325 -7.01590 -7.01531 -7.00976 -7.00949 -7.00938 -7.00894 -1.04258 -0.84412 -0.83242 -0.80929 -0.79236 -0.77257 -0.72810 -0.71751 -0.68980 -0.68274 -0.61443 -0.58792 -0.56875 -0.55244 -0.50162 -0.49349 -0.48202 -0.44440 -0.43553 -0.43376 -0.43218 -0.42486 -0.41623 -0.38758 -0.37576 -0.37563 -0.36431 -0.35511 -0.35187 -0.33086 -0.33085 -0.31275 -0.29270 -0.28944 -0.28368 -0.28274 -0.26171 -0.25624 -0.22700 -0.22502 -0.09684 -0.06652 -0.05719 -0.05093 -0.03500 -0.03299 -0.01419 0.05896 0.05898 0.08341 0.08412 0.09825 0.11971 0.12537 0.13307 0.14729 0.15862 0.16529 0.17521 0.20567 0.20855 0.22417 0.23219 0.24832 0.25004 0.26060 0.27422 0.27682 0.28990 0.30355 0.30527 0.31349 0.32134 0.32292 0.33085 0.33710 0.35087 0.35151 0.36454 0.36924 0.37006 0.37924 0.39214 0.39214 0.40015 0.41129 0.42008 0.42516 0.44083 0.44546 0.45936 0.48709 0.49280 0.51513 0.51665 0.53650 0.55185 0.56764 0.57841 0.59749 0.61855 0.62247 0.64559 0.65033 0.65570 0.67739 0.67781 0.68756 0.69177 0.70085 0.76314 0.76660 0.76854 0.79043 0.80325 0.81910 0.82977 0.88202 0.90034 0.91897 0.93669 0.95966 0.97358 0.98490 0.99445 1.07232 1.08560 1.09809 1.10475 1.13858 1.15696 1.17744 1.21528 1.25562 1.31015 1.36039 1.40471 1.74887 5.85410 5.86003 5.86367 5.88321 5.89150 5.89387 5.89420 5.89722 5.90215 8.76354 8.81639 8.84863 22.20614 22.40174 22.47913 22.50167 22.53988 22.55805 22.60228 22.65142 22.67236 22.68590 22.73985 22.77684 41.51329 217.65961 217.72207 217.76077 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 Cl Cl Cl O C C C C C C C C C C C C H H H H H 0.000068 -0.046479 -0.038910 -0.238942 0.256028 0.202923 0.325697 0.205725 -0.393415 -0.362664 -0.289253 -0.329240 -0.102039 -0.226531 -0.219104 -0.093470 0.271413 0.250320 0.287744 0.281286 0.258845 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 Cl O C C C C C C C C C C C C 0.000068 -0.046479 -0.038910 -0.238942 0.256028 0.202923 0.325697 0.205725 -0.122002 -0.112344 -0.289253 -0.041496 -0.102039 0.054754 0.039741 -0.093470 0.00000 -1.31814416e-01 -7.51901678e-01 7.32824445e-05 2.83827807e+02 -2.43425322e+00 1.72604912e+02 3.24556093e-03 -7.52707795e-03 5.73540650e+01 -0.0002 0.0007 0.0014 2.2658 4.6940 9.9522 52.0438 90.2055 100.5776 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 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 52.0385 90.1942 100.5761 134.0740 157.7185 190.1989 223.1409 237.9645 273.1347 316.9750 339.7114 374.8528 379.0875 406.6578 432.6306 500.6835 521.1478 567.6563 578.3186 589.9905 636.7521 659.5279 713.2584 732.8440 748.3780 805.4170 820.0404 831.5215 851.8365 867.2090 868.3888 878.6074 952.2822 1021.6217 1050.1164 1072.3503 1120.7070 1161.3024 1171.1560 1212.5768 1233.8254 1282.4149 1355.9702 1381.6813 1412.3659 1422.0485 1429.8243 1463.2516 1569.5768 1594.0835 1600.2966 1635.4161 3152.0720 3176.4471 3177.8725 3183.3791 3188.1645 14.0521 6.4852 18.5064 10.8046 23.8931 5.1219 12.6153 6.3107 14.4779 5.6893 8.2251 9.9303 13.3873 8.8412 2.9769 7.6544 5.5303 4.2652 5.3898 4.3353 8.2518 9.1736 5.3914 9.7914 3.9896 7.3128 1.4461 7.6238 1.4230 1.4132 8.0344 1.4674 1.3454 6.1050 1.8603 2.2983 2.1281 2.8837 2.6118 1.7430 1.6198 2.1270 3.8429 4.8976 4.3035 5.9894 3.8906 3.8507 8.8470 8.4803 8.8083 9.1301 1.0897 1.0935 1.0964 1.0932 1.0944 0.0224 0.0311 0.1103 0.1144 0.3502 0.1092 0.3701 0.2105 0.6364 0.3368 0.5593 0.8221 1.1335 0.8614 0.3283 1.1306 0.8850 0.8098 1.0621 0.8891 1.9712 2.3510 1.6160 3.0983 1.3165 2.7950 0.5729 3.1058 0.6084 0.6262 3.5697 0.6674 0.7188 3.7542 1.2087 1.5572 1.5748 2.2913 2.1107 1.5099 1.4529 2.0610 4.1630 5.5088 5.0579 7.1361 4.6863 4.8577 12.8413 12.6965 13.2906 14.3875 6.3792 6.5009 6.5237 6.5272 6.5542 0.1058 0.7729 0.0055 0.0005 0.3056 0.0914 0.6189 0.4620 0.3777 0.1657 0.5584 0.0733 8.6499 11.6492 7.0938 8.0506 0.0140 6.1160 0.9400 15.8512 4.3203 4.2161 1.6517 60.5480 0.2160 24.8049 50.4151 9.5589 25.5835 34.2253 145.2243 10.7188 0.2882 82.0690 15.1573 1.6166 22.1332 78.4657 1.1519 17.7051 6.8124 14.1878 26.6305 35.1459 22.2387 22.1850 70.2986 86.2596 79.0828 5.2287 8.0962 85.1214 2.7522 0.1820 2.5815 3.0423 1.3832 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.28 0.00 0.00 0.37 0.00 0.00 -0.21 0.00 0.00 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