Gaussian 09 GINC-KIMIK2020 CBGUSER 000249985 EM64L-G09RevD.01 2-Feb-2018 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 270.5416999999999 0 1 AuxInfo=1/0/N:14,13,11,10,8,12,7,6,5,9,15,1,2,3,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22ClClClSC3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s5;s6;s8s9;s10;s11s13;s1s2s3s4;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22117.inp" -scrdir="/scratch/" chk=000249985.chk nprocshared=4 mem=7GB #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 000249985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 7 8 8 9 10 10 11 11 12 13 13 14 15 15 15 9 15 6 7 10 8 11 9 16 12 17 12 13 18 14 19 20 14 21 22 1.7523 1.7575 1.7583 1.7545 1.8273 1.4209 1.4304 1.4319 1.4321 1.4318 1.373 1.0926 1.3726 1.0897 1.4224 1.3717 1.0897 1.3721 1.0893 1.0921 1.4267 1.0893 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 5 5 8 5 5 9 6 6 12 4 4 7 5 5 13 6 6 14 8 8 9 10 10 14 11 11 13 1 1 1 2 2 3 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 15 15 15 15 7 10 10 8 11 11 9 16 16 12 17 17 7 12 12 13 18 18 14 19 19 9 20 20 14 21 21 13 22 22 2 3 4 3 4 4 102.4785 119.2347 119.311 121.4542 119.4296 119.0505 121.5197 119.3736 118.9742 121.6518 120.5956 118.671 120.7332 119.2856 118.624 122.0312 120.3556 118.6775 120.9669 120.3882 118.6682 120.9436 119.3298 121.1504 119.5189 120.357 120.9423 118.7007 120.5377 120.846 118.6163 108.6821 108.6576 106.6099 107.7405 112.5777 112.4595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 16 16 6 6 17 17 4 4 7 7 5 5 18 18 6 6 19 19 10 10 21 21 4 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 13 13 13 13 9 9 15 15 15 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 12 1 2 3 8 11 8 11 9 16 9 16 13 18 13 18 12 17 12 17 14 19 14 19 4 12 4 12 9 20 9 20 8 20 8 20 14 21 14 21 13 22 13 22 11 22 11 22 -97.3244 85.4167 -179.8323 61.0869 -60.8489 -0.0553 -179.9362 179.7945 -0.0864 -0.5321 179.2486 179.6214 -0.5979 0.076 -179.8781 179.9224 -0.0318 0.2876 -179.5634 -179.8345 0.3144 0.0424 179.998 -179.8359 0.1198 -176.2527 0.9091 3.9727 -178.8655 0.0619 -179.5892 179.9099 0.2587 176.5015 -3.8416 -0.6784 178.9785 -0.0199 -179.9849 179.9332 -0.0318 0.014 179.9785 -179.9407 0.0238 -0.0257 -179.9909 179.9401 -0.0252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 34785 LenC2= 6199 LenP2D= 19394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.86D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00738 0.01439 0.01697 0.01723 0.01742 0.01884 0.01923 0.01944 0.01991 0.02055 0.02070 0.02092 0.02106 0.02140 0.02180 0.02269 0.02347 0.10215 0.14655 0.15255 0.16000 0.16000 0.16001 0.16004 0.16013 0.16048 0.16291 0.20023 0.22001 0.22309 0.22934 0.23827 0.24383 0.24753 0.24965 0.25015 0.25366 0.28885 0.29365 0.29854 0.30116 0.30367 0.34529 0.34630 0.34826 0.34844 0.34858 0.34895 0.34913 0.37115 0.38605 0.39017 0.39866 0.41160 0.41431 0.42233 0.48494 0.48730 0.49647 0.49971 RFO step: Lambda=-1.86633615D-07. 1 2 0.00097254 0.00000059 0.00000042 0.00000013 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 3.52265 3.53896 3.54013 3.48795 3.53909 2.74043 2.70826 2.71095 2.71174 2.70897 2.63908 2.06922 2.63640 2.07121 2.70520 2.63872 2.07158 2.63974 2.07175 2.06654 2.70636 2.06963 2.06996 1.77598 2.07834 2.08042 2.12443 2.07738 2.07532 2.13048 2.09625 2.08810 2.09883 2.11259 2.07790 2.09270 2.08296 2.08160 2.11689 2.10414 2.07717 2.10187 2.10593 2.07693 2.10033 2.08489 2.11255 2.08574 2.09917 2.09743 2.08659 2.10140 2.09644 2.08535 1.89743 1.89745 1.84486 1.87209 1.97408 1.97575 -1.62640 1.57750 -3.13755 1.07153 -1.06250 0.00255 3.14094 -3.13905 -0.00065 0.00333 -3.14107 -3.13827 0.00052 0.00002 -3.14008 -3.14157 0.00151 -0.00368 3.13709 3.14122 -0.00120 0.00087 -3.14159 3.13917 -0.00330 -3.08622 -0.00824 0.05819 3.13618 -0.00103 3.14076 3.14140 0.00000 3.08515 -0.05664 0.00712 -3.13467 0.00041 -3.14038 3.14049 -0.00030 -0.00046 3.14056 -3.14117 -0.00015 -0.00019 -3.14121 3.14060 -0.00042 0.00000 0.00010 0.00014 0.00005 0.00003 -0.00007 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00016 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00008 -0.00006 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00006 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00005 0.00016 0.00000 -0.00004 -0.00003 -0.00005 -0.00005 -0.00005 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00007 -0.00002 -0.00002 0.00008 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00005 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 -0.00005 -0.00001 0.00007 -0.00002 0.00004 0.00068 0.00071 0.00045 0.00053 0.00041 0.00006 0.00001 -0.00003 -0.00009 -0.00006 -0.00005 0.00004 0.00005 0.00004 0.00006 -0.00006 -0.00004 0.00002 -0.00010 0.00007 -0.00004 0.00008 0.00004 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00010 -0.00004 0.00001 0.00007 0.00007 0.00001 0.00011 0.00005 0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00005 0.00043 0.00049 0.00028 -0.00028 -0.00015 0.00001 0.00004 0.00008 0.00008 0.00009 0.00007 -0.00003 0.00002 0.00013 0.00003 0.00003 0.00002 0.00004 0.00007 0.00013 0.00004 0.00003 0.00040 -0.00001 0.00008 -0.00007 0.00002 0.00005 -0.00007 0.00012 -0.00018 0.00006 -0.00003 -0.00002 0.00005 -0.00004 0.00024 -0.00020 -0.00009 -0.00003 0.00011 -0.00007 -0.00010 0.00017 0.00010 0.00005 -0.00014 0.00002 0.00012 -0.00014 0.00001 0.00015 -0.00016 -0.00004 -0.00005 0.00001 -0.00017 0.00004 0.00020 0.00019 0.00036 0.00037 0.00039 0.00043 -0.00003 -0.00004 -0.00008 -0.00009 0.00003 -0.00023 0.00008 -0.00018 0.00009 0.00008 0.00004 0.00002 0.00011 0.00023 0.00012 0.00023 0.00004 -0.00002 0.00004 -0.00003 0.00006 -0.00010 0.00032 0.00016 -0.00018 0.00005 -0.00030 -0.00007 0.00001 -0.00021 0.00018 -0.00004 -0.00005 0.00003 -0.00003 0.00005 0.00000 -0.00009 0.00007 -0.00002 0.00000 0.00009 -0.00008 0.00001 0.00005 0.00039 0.00048 0.00023 -0.00011 -0.00015 -0.00003 0.00001 0.00003 0.00004 0.00004 0.00006 -0.00007 0.00000 0.00007 0.00000 0.00001 -0.00001 0.00002 0.00004 0.00006 0.00001 0.00001 0.00048 0.00000 0.00006 -0.00006 0.00001 0.00004 -0.00005 0.00009 -0.00013 0.00005 -0.00002 -0.00001 0.00003 -0.00008 0.00023 -0.00015 -0.00007 -0.00002 0.00009 -0.00006 -0.00008 0.00014 0.00008 0.00004 -0.00011 0.00002 0.00010 -0.00013 0.00001 0.00013 -0.00014 -0.00008 -0.00010 -0.00001 -0.00009 0.00002 0.00024 0.00087 0.00107 0.00083 0.00092 0.00084 0.00003 -0.00003 -0.00012 -0.00018 -0.00003 -0.00028 0.00012 -0.00013 0.00014 0.00014 -0.00002 -0.00001 0.00013 0.00013 0.00019 0.00019 0.00012 0.00002 0.00006 -0.00004 0.00007 -0.00013 0.00032 0.00013 -0.00029 0.00000 -0.00029 0.00000 0.00008 -0.00020 0.00029 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00011 0.00009 -0.00001 -0.00003 0.00007 -0.00008 0.00002 3.52270 3.53935 3.54061 3.48817 3.53898 2.74029 2.70822 2.71095 2.71177 2.70900 2.63912 2.06928 2.63633 2.07121 2.70528 2.63872 2.07159 2.63973 2.07177 2.06658 2.70642 2.06965 2.06997 1.77646 2.07834 2.08048 2.12437 2.07739 2.07536 2.13043 2.09634 2.08797 2.09887 2.11256 2.07789 2.09273 2.08288 2.08183 2.11674 2.10407 2.07715 2.10196 2.10587 2.07685 2.10047 2.08497 2.11259 2.08563 2.09919 2.09754 2.08646 2.10140 2.09657 2.08521 1.89735 1.89735 1.84486 1.87200 1.97410 1.97599 -1.62553 1.57858 -3.13673 1.07245 -1.06166 0.00258 3.14091 -3.13916 -0.00083 0.00330 -3.14136 -3.13814 0.00039 0.00015 -3.13994 -3.14159 0.00150 -0.00355 3.13722 3.14141 -0.00101 0.00099 -3.14157 3.13923 -0.00334 -3.08616 -0.00837 0.05852 3.13630 -0.00132 3.14076 3.14111 0.00000 3.08523 -0.05684 0.00740 -3.13467 0.00038 -3.14036 3.14045 -0.00029 -0.00048 3.14044 -3.14108 -0.00017 -0.00022 -3.14114 3.14053 -0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000030 0.004204 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.962758e-07 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 7 8 8 9 10 10 11 11 12 13 13 14 15 15 15 9 15 6 7 10 8 11 9 16 12 17 12 13 18 14 19 20 14 21 22 1.8641 1.8727 1.8734 1.8457 1.8728 1.4502 1.4331 1.4346 1.435 1.4335 1.3965 1.095 1.3951 1.096 1.4315 1.3964 1.0962 1.3969 1.0963 1.0936 1.4321 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 7 5 5 8 5 5 9 6 6 12 4 4 7 5 5 13 6 6 14 8 8 9 10 10 14 11 11 13 1 1 1 2 2 3 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 15 15 15 15 7 10 10 8 11 11 9 16 16 12 17 17 7 12 12 13 18 18 14 19 19 9 20 20 14 21 21 13 22 22 2 3 4 3 4 4 101.7561 119.08 119.1991 121.7209 119.025 118.9071 122.0676 120.1063 119.6394 120.2541 121.0423 119.0546 119.903 119.3451 119.2669 121.289 120.5583 119.0131 120.4285 120.6611 118.9991 120.3398 119.4556 121.0404 119.5041 120.2733 120.174 119.5527 120.4011 120.117 119.4819 108.7148 108.7159 105.7028 107.2631 113.1067 113.2021 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 15 15 9 9 9 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 16 16 6 6 17 17 4 4 7 7 5 5 18 18 6 6 19 19 10 10 21 4 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 13 13 13 9 9 15 15 15 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 12 1 2 3 8 11 8 11 9 16 9 16 13 18 13 18 12 17 12 17 14 19 14 19 4 12 4 12 9 20 9 20 8 20 8 20 14 21 14 21 13 22 13 22 11 22 11 -93.1858 90.3843 -179.7686 61.3941 -60.877 0.1459 179.9627 -179.8541 -0.0372 0.1907 -179.9702 -179.8094 0.0298 0.001 -179.9135 -179.9989 0.0865 -0.2107 179.7419 179.9785 -0.0689 0.0501 -180.0 179.8611 -0.189 -176.8276 -0.4721 3.3342 179.6897 -0.0591 179.9521 179.9887 -0.0001 176.7659 -3.2451 0.4077 -179.6034 0.0233 -179.9304 179.9366 -0.0171 -0.0265 179.9406 -179.9758 -0.0087 -0.0108 -179.9781 179.9432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.5416999999999 AuxInfo=1/0/N:14,13,11,10,8,12,7,6,5,9,15,1,2,3,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22ClClClSC3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s5;s6;s8s9;s10;s11s13;s1s2s3s4;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.851732 0.000000 2.851970 2.839666 0.000000 2.870552 2.982205 2.980838 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74386 1.22398 0.97473 1.01072 1.09401 0.89232 1.78294 1.80323 1.80191 0.22877 0.22690 0.22697 0.67381 0.93408 0.91748 0.45816 0.92047 0.88755 0.74386 1.22398 0.97462 1.01106 1.09183 0.88655 1.80117 1.78926 1.79769 0.22697 0.22824 0.22746 0.90852 0.75414 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0.92991 0.92038 0.77219 0.06719 0.07643 0.20956 1.17439 0.81412 0.75601 0.52301 0.93836 0.91143 0.77012 0.15093 -0.02778 0.22424 1.17450 0.81377 0.70185 1.00483 0.85059 0.82494 0.87922 0.23369 0.24114 0.25506 0.51381 0.21551 0.51773 0.23562 0.51845 0.23461 0.51853 0.23566 0.51375 0.22164 0.51832 0.24510 0.51824 0.24634 3.3212 0.2470 -0.2201 3.3376 -111.7044 -105.3818 -119.2860 -1.3106 -2.3680 -2.8717 0.4197 6.7423 -7.1619 -1.3106 -2.3680 -2.8717 346.4980 17.8821 15.3682 109.8879 0.8158 -6.8852 90.8335 4.3055 3.1267 -4.3387 -5939.9483 -881.8825 -564.6759 -44.5323 -139.2895 -39.2562 -4.9292 -38.5605 14.3793 -1151.9595 -1168.8457 -254.9057 -13.0085 -15.6136 -3.3525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.5416999999999 AuxInfo=1/0/N:14,13,11,10,8,12,7,6,5,9,15,1,2,3,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22ClClClSC3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s5;s6;s8s9;s10;s11s13;s1s2s3s4;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036817 0.000000 3.037340 3.016430 0.000000 2.978595 3.125280 3.127514 0.000000 6.664466 4.672396 5.401727 4.150806 0.000000 7.234700 5.473954 5.449652 4.683431 1.450175 0.000000 5.327287 3.598042 4.497846 2.807764 1.433147 2.485391 0.000000 6.626182 5.375618 4.609809 4.134477 2.486274 1.434990 2.842975 0.000000 4.533467 3.486400 3.481844 1.845741 2.451962 2.839111 1.396541 2.441281 0.000000 7.678071 5.387111 6.615203 5.308412 1.434572 2.488134 2.504771 3.792957 3.773242 0.000000 8.632076 6.706209 6.693013 6.116529 2.483506 1.433523 3.788250 2.509678 4.272363 2.842978 0.000000 5.323241 4.497084 3.555447 2.835404 2.858956 2.463798 2.464993 1.395123 1.431532 4.293288 3.782701 0.000000 8.971721 6.608972 7.636008 6.572925 2.458591 2.852666 3.776517 4.287347 4.910501 1.396351 2.455015 5.130619 0.000000 9.397767 7.190677 7.669417 6.916944 2.847690 2.459399 4.280631 3.781530 5.111513 2.452981 1.396889 4.923175 1.432146 0.000000 1.864107 1.872736 1.873356 1.872808 4.925770 5.434101 3.683738 4.887692 2.884918 6.001717 6.808682 3.676997 7.235694 7.586339 0.000000 5.158096 3.328404 4.907048 2.929694 2.192040 3.479078 1.094985 3.937915 2.165696 2.742117 4.671398 3.456960 4.131986 4.926586 3.720023 0.000000 7.363647 6.275507 5.096969 4.996324 3.476977 2.188182 3.939010 1.096038 3.438562 4.672243 2.740408 2.161548 4.927918 4.130816 5.674327 5.033946 0.000000 7.565041 5.211469 6.902444 5.376866 2.187510 3.478140 2.732217 4.670196 4.121693 1.096233 3.939209 4.931702 2.168418 3.450982 6.026586 2.511907 5.626461 0.000000 9.210954 7.446379 7.037168 6.730453 3.474660 2.186489 4.667763 2.738983 4.911814 3.939302 1.096324 4.128318 3.452008 2.168034 7.393970 5.626719 2.512007 5.035533 0.000000 5.123560 4.873785 3.247429 2.947762 3.952264 3.460936 3.444837 2.171552 2.187947 5.386710 4.677725 1.093565 6.202271 5.904590 3.682912 4.345436 2.505457 6.005212 4.843057 0.000000 9.788994 7.308849 8.585812 7.471970 3.453068 3.947771 4.666225 5.382527 5.889215 2.164852 3.439943 6.201915 1.095201 2.190375 8.098696 4.839547 6.005075 2.502031 4.347949 7.280377 0.000000 10.467222 8.216217 8.638604 7.998611 3.942982 3.453166 5.375981 4.671120 6.182426 3.437996 2.164871 5.900280 2.189746 1.095374 8.643746 6.004034 4.837719 4.347363 2.500295 6.833182 2.511412 0.000000 0.8967817 0.1975580 0.1859328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 34785 LenC2= 6154 LenP2D= 19163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.21D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2200.43349465061 -2199.19537945572 1.238115194884 -2200.37988517767 -1.184505721948 -2200.63627044186 -0.256385264191 -2200.64651249794 -0.010242056082 -2200.66331689982 -0.016804401873 -2200.66520612177 -0.001889221951 -2200.66589921584 -0.000693094075 -2200.66594781097 -0.000048595123 -2200.66596774632 -0.000019935351 -2200.66597040965 -0.000002663333 -2200.66612174130 -0.000151331646 -2200.66612211914 -0.000000377848 -2200.66612204886 0.000000070281 -2200.66612215906 -0.000000110199 -2200.66612216363 -0.000000004570 -2200.66612216391 -0.000000000276 -2200.66612216392 -0.000000000012 -2200.66612216392 -0.000000000003 -2200.66612216 19 2.194785000762e+03 -8.006930152810e+03 2.211636494880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329253. IVT= 136194 IEndB= 136194 NGot= 939524096 MDV= 753017432 LenX= 753017432 LenY= 752978575 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30665191e+00 9.71914437e-02 -8.65873221e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 16 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.051356060 -0.007284840 0.019199367 0.019987013 -0.044775131 -0.026310468 0.003591028 0.045293489 -0.033220186 -0.023991868 -0.002397364 0.038531610 -0.004320210 -0.015076225 0.004197905 0.005501695 0.014707869 -0.004872589 0.017192494 -0.011335112 -0.001604409 0.014467399 0.002397232 -0.004862954 0.007652986 0.010150901 -0.007440454 -0.015922482 -0.002912544 0.004826295 -0.011503396 0.012402111 0.000477611 -0.008111476 0.005434759 0.001754171 0.016540922 -0.000424148 -0.004313881 0.013878385 -0.010588719 -0.001341063 0.011911185 0.002536978 0.014548680 -0.001997808 -0.000479348 0.001273961 0.000966882 0.004012270 -0.000994648 -0.001038946 -0.004115381 0.001209725 0.001615883 0.004206630 -0.001348787 -0.000564288 0.000456015 0.001301639 0.002069921 -0.003665983 0.000245154 0.003430743 0.001456541 -0.001256680 0.051356060 0.014840479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2200.69022663242 -2200.69025136027 -0.000024727848 -2200.69024499140 0.000006368869 -2200.69025909998 -0.000014108578 -2200.69025918498 -0.000000084997 -2200.69025920842 -0.000000023447 -2200.69025921017 -0.000000001749 -2200.69025921026 -0.000000000087 -2200.69025921027 -0.000000000005 -2200.69025921029 -0.000000000020 -2200.69025921 10 2.193585326838e+03 -7.922549664003e+03 2.170252942794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329253. IVT= 136194 IEndB= 136194 NGot= 939524096 MDV= 753017432 LenX= 753017432 LenY= 752978575 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729044 -100.723596 -100.723580 -88.125253 -10.091977 -9.957572 -9.936423 -9.936081 -9.932144 -9.928711 -9.925496 -9.924073 -9.923506 -9.923030 -9.922448 -9.207639 -9.202246 -9.202201 -7.726069 -7.034509 -7.028875 -7.028848 -7.019210 -7.019056 -7.014033 -7.014004 -7.013747 -7.013733 -5.750157 -5.744558 -5.734355 -0.860633 -0.815673 -0.773674 -0.767113 -0.762397 -0.729060 -0.714962 -0.679618 -0.661874 -0.585841 -0.574147 -0.556514 -0.541768 -0.479103 -0.472328 -0.460064 -0.430853 -0.428310 -0.421710 -0.416763 -0.403332 -0.390120 -0.385242 -0.367569 -0.357238 -0.339293 -0.316800 -0.311432 -0.309675 -0.306998 -0.301205 -0.289256 -0.285172 -0.279232 -0.273873 -0.267373 -0.241604 -0.232702 -0.213838 -0.112086 -0.087541 -0.063733 -0.057246 -0.045966 -0.029040 -0.008747 0.009224 0.037450 0.093089 0.103884 0.109630 0.112068 0.120729 0.124338 0.144483 0.155543 0.172426 0.200476 0.211028 0.217690 0.225260 0.244746 0.247108 0.264183 0.277142 0.281708 0.297929 0.307455 0.317153 0.320969 0.327180 0.338213 0.341008 0.349821 0.351765 0.356201 0.361116 0.367614 0.385540 0.390842 0.394524 0.398465 0.405638 0.412925 0.418727 0.427265 0.436042 0.443345 0.479742 0.492508 0.524932 0.539825 0.547440 0.552259 0.572280 0.583897 0.587015 0.598748 0.611668 0.620054 0.623138 0.643287 0.656623 0.669371 0.686531 0.714867 0.721271 0.727558 0.751372 0.762428 0.785450 0.790408 0.806585 0.824995 0.839308 0.898404 0.905337 0.939601 0.947955 0.956069 0.962871 0.983075 0.991843 1.026237 1.032605 1.086694 1.130941 1.151038 1.194889 1.209699 1.274273 1.348832 1.419635 1.451734 5.107162 5.141057 5.193623 5.839786 5.844155 5.855988 5.869269 5.890475 5.891035 5.899047 5.910402 5.914345 7.409280 8.516759 8.701017 8.718107 22.246759 22.390317 22.450480 22.542145 22.552183 22.568361 22.657658 22.673154 22.708055 22.745547 22.770380 191.659604 217.378230 217.581694 217.597735 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74388 1.22395 0.97501 1.01108 1.09759 0.90434 1.78197 1.80290 1.80144 0.22935 0.22732 0.22743 0.65447 0.92540 0.90664 0.52132 0.94165 0.91332 0.74388 1.22395 0.97494 1.01130 1.09524 0.90195 1.80042 1.78745 1.79848 0.22744 0.22891 0.22781 0.89406 0.72425 0.86741 0.89525 0.63221 0.85607 0.74388 1.22395 0.97495 1.01129 1.09525 0.90220 1.80282 1.79009 1.79344 0.22724 0.22859 0.22834 0.92490 0.75911 0.80164 0.94561 0.68355 0.75531 0.74111 1.22724 0.97915 1.00667 1.09156 0.84353 1.79036 1.81152 1.79182 0.21195 0.20838 0.21257 0.59894 0.87394 0.60696 0.31286 0.85258 0.45343 1.17436 0.81383 0.75660 0.43863 0.90869 0.91080 0.78743 -0.07970 -0.24940 0.16416 1.17437 0.81385 0.75781 0.44785 0.91591 0.90753 0.77878 -0.07842 -0.26494 0.15777 1.17440 0.81389 0.75629 0.55410 0.90310 0.93887 0.76314 0.00598 0.23425 0.22197 1.17438 0.81400 0.75431 0.54642 0.90980 0.92750 0.77546 0.10398 0.14860 0.24186 1.17443 0.81400 0.73946 0.62858 0.81799 0.93102 0.82191 0.04220 0.08755 0.21581 1.17439 0.81402 0.75435 0.55087 0.91248 0.92506 0.77292 0.09891 0.16517 0.23763 1.17438 0.81403 0.75374 0.54743 0.90192 0.93677 0.77404 0.07419 0.19138 0.23477 1.17441 0.81404 0.75654 0.52921 0.92518 0.91281 0.76651 0.03113 0.10352 0.19814 1.17441 0.81414 0.75557 0.53120 0.91872 0.91846 0.76667 0.06776 0.07613 0.21427 1.17442 0.81414 0.75629 0.53294 0.93134 0.90509 0.76469 0.15029 -0.02513 0.22800 1.17498 0.81366 0.71964 0.97000 0.77784 0.75707 0.81415 0.20606 0.22903 0.21981 0.51218 0.21883 0.51438 0.24177 0.51516 0.24031 0.51513 0.24222 0.51274 0.22457 0.51531 0.25074 0.51542 0.25167 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl S C C C C C C C C C C C H H H H H H H 0.110939 0.108971 0.107847 0.385429 0.374596 0.389486 -0.366007 -0.396311 -0.272953 -0.405795 -0.402650 -0.211502 -0.237339 -0.232059 -0.682231 0.268992 0.243850 0.244529 0.242656 0.262693 0.233946 0.232914 0.00000 1.50936380e+00 1.51838210e-01 7.92213107e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8364 0.3859 0.2014 3.8610 -113.2266 -105.2899 -119.5866 -1.6508 -3.9406 -2.7537 -0.5256 7.4111 -6.8855 -1.6508 -3.9406 -2.7537 370.6129 26.1940 18.8607 116.2274 4.5655 -3.1378 93.7932 7.2636 4.3368 -3.9676 -6241.7190 -943.5417 -605.4713 -88.3505 -166.9006 -82.3578 -11.8979 -45.0647 3.5268 -1210.1207 -1222.9692 -274.0545 -17.1928 -18.7398 -19.0167 0 -2200.6902592 4.674E-9 4.307E-5 -0.3907614,5.5099768,-5.1192154,-1.227342,-2.929714,-2.0473445 C01 [X(C11H7Cl3S1)] 1.5093638 0.1518382 0.0792213 @ -0.000002445 0.000004007 -0.000004750 0.000032590 -0.000090859 -0.000046226 -0.000012199 0.000091677 -0.000112182 -0.000009752 -0.000043511 -0.000007384 0.000027780 0.000074864 -0.000005136 -0.000041093 -0.000099255 0.000017285 0.000035112 0.000038723 0.000004332 -0.000054816 0.000026692 -0.000005514 -0.000059331 0.000024537 0.000019826 0.000007015 -0.000026564 0.000003705 0.000048630 0.000001314 -0.000002083 0.000145378 0.000014634 -0.000016376 -0.000033086 -0.000027899 0.000019620 -0.000009090 0.000055034 -0.000003204 -0.000061194 -0.000017883 0.000146116 0.000003444 -0.000025866 -0.000005110 0.000001801 -0.000003855 -0.000011234 -0.000009671 0.000002632 0.000006692 -0.000017182 0.000011585 -0.000000825 -0.000019292 0.000002941 0.000001097 0.000019869 0.000010774 -0.000000957 0.000007532 -0.000023722 0.000002308 270.5416999999999 AuxInfo=1/0/N:14,13,11,10,8,12,7,6,5,9,15,1,2,3,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22ClClClSC3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s5;s6;s8s9;s10;s11s13;s1s2s3s4;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000249985 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H7Cl3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.5416999999999 0 1 AuxInfo=1/0/N:14,13,11,10,8,12,7,6,5,9,15,1,2,3,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22ClClClSC3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s5;s6;s8s9;s10;s11s13;s1s2s3s4;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22605.inp" -scrdir="/scratch/" chk=000249985-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 000249985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000138 0.000048 0.028669 0.008975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.829026e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1358.0211315573 196 436 196 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.5416999999999 AuxInfo=1/0/N:14,13,11,10,8,12,7,6,5,9,15,1,2,3,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22ClClClSC3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s5;s6;s8s9;s10;s11s13;s1s2s3s4;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036817 0.000000 3.037340 3.016430 0.000000 2.978595 3.125281 3.127514 0.000000 6.664466 4.672397 5.401726 4.150806 0.000000 7.234699 5.473954 5.449652 4.683431 1.450175 0.000000 5.327287 3.598042 4.497846 2.807764 1.433148 2.485391 0.000000 6.626182 5.375619 4.609809 4.134477 2.486274 1.434989 2.842976 0.000000 4.533467 3.486400 3.481844 1.845742 2.451962 2.839110 1.396541 2.441281 0.000000 7.678070 5.387111 6.615202 5.308412 1.434572 2.488135 2.504771 3.792957 3.773241 0.000000 8.632076 6.706209 6.693012 6.116529 2.483505 1.433524 3.788250 2.509678 4.272362 2.842979 0.000000 5.323241 4.497085 3.555447 2.835404 2.858956 2.463797 2.464993 1.395123 1.431532 4.293288 3.782701 0.000000 8.971721 6.608973 7.636007 6.572925 2.458591 2.852666 3.776517 4.287347 4.910501 1.396351 2.455015 5.130618 0.000000 9.397768 7.190678 7.669417 6.916944 2.847690 2.459400 4.280631 3.781530 5.111513 2.452982 1.396889 4.923175 1.432146 0.000000 1.864107 1.872737 1.873355 1.872808 4.925770 5.434101 3.683738 4.887693 2.884919 6.001717 6.808682 3.676998 7.235695 7.586340 0.000000 5.158095 3.328404 4.907047 2.929693 2.192041 3.479078 1.094985 3.937915 2.165696 2.742117 4.671398 3.456960 4.131986 4.926587 3.720023 0.000000 7.363647 6.275508 5.096969 4.996325 3.476977 2.188181 3.939011 1.096038 3.438562 4.672243 2.740407 2.161548 4.927918 4.130816 5.674328 5.033946 0.000000 7.565041 5.211469 6.902443 5.376866 2.187510 3.478140 2.732217 4.670196 4.121693 1.096233 3.939209 4.931702 2.168418 3.450982 6.026586 2.511907 5.626461 0.000000 9.210954 7.446380 7.037168 6.730454 3.474660 2.186489 4.667763 2.738984 4.911815 3.939303 1.096325 4.128318 3.452008 2.168034 7.393970 5.626719 2.512007 5.035533 0.000000 5.123559 4.873785 3.247429 2.947762 3.952263 3.460935 3.444837 2.171552 2.187947 5.386710 4.677725 1.093565 6.202270 5.904590 3.682913 4.345436 2.505457 6.005212 4.843057 0.000000 9.788993 7.308849 8.585812 7.471970 3.453067 3.947771 4.666225 5.382527 5.889215 2.164852 3.439943 6.201914 1.095201 2.190374 8.098696 4.839547 6.005074 2.502031 4.347949 7.280376 0.000000 10.467222 8.216218 8.638604 7.998611 3.942982 3.453167 5.375981 4.671121 6.182426 3.437997 2.164872 5.900280 2.189746 1.095374 8.643747 6.004034 4.837719 4.347363 2.500295 6.833182 2.511412 0.000000 C11H7Cl3S 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 0 270.5416999999999 AuxInfo=1/0/N:14,13,11,10,8,12,7,6,5,9,15,1,2,3,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22ClClClSC3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s5;s5;s6;s4s7;s5;s6;s8s9;s10;s11s13;s1s2s3s4;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8967817 0.1975580 0.1859328 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= 34785 LenC2= 6154 LenP2D= 19163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.21D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2200.46292778075 -2198.04802054487 2.414907235878 -2200.01787487334 -1.969854328469 -2200.67458794460 -0.656713071259 -2200.67341975634 0.001168188263 -2200.68942861052 -0.016008854181 -2200.68982004692 -0.000391436407 -2200.69017114325 -0.000351096327 -2200.69022360277 -0.000052459521 -2200.69025131080 -0.000027708030 -2200.69025829361 -0.000006982805 -2200.69023706959 0.000021224019 -2200.69023726397 -0.000000194384 -2200.69023716537 0.000000098598 -2200.69023759803 -0.000000432654 -2200.69023762683 -0.000000028803 -2200.69023762733 -0.000000000496 -2200.69023762744 -0.000000000112 -2200.69023762743 0.000000000005 -2200.69023762744 -0.000000000011 -2200.69023763 20 2.193585398248e+03 -7.922549875590e+03 2.170253108158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329569. IVT= 136510 IEndB= 136510 NGot= 939524096 MDV= 753017116 LenX= 753017116 LenY= 752978259 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190199932. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.28D-14 1.45D-09 XBig12= 6.39D+02 1.22D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.28D-14 1.45D-09 XBig12= 8.13D+01 1.55D+00. 66 vectors produced by pass 2 Test12= 1.28D-14 1.45D-09 XBig12= 8.63D-01 1.27D-01. 66 vectors produced by pass 3 Test12= 1.28D-14 1.45D-09 XBig12= 1.45D-03 7.41D-03. 59 vectors produced by pass 4 Test12= 1.28D-14 1.45D-09 XBig12= 2.36D-06 2.50D-04. 17 vectors produced by pass 5 Test12= 1.28D-14 1.45D-09 XBig12= 5.08D-10 1.85D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.45D-09 XBig12= 5.45D-14 1.73D-08. 1 vectors produced by pass 7 Test12= 1.28D-14 1.45D-09 XBig12= 2.05D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 344 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.279 -12.036 156.763 -25.015 -5.688 98.459 487.075 -37.605 354.260 -74.538 -18.511 188.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1128.600S Fri Feb 2 15:49:59 2018 -100.72904 -100.72358 -100.72358 -88.12526 -10.09198 -9.95757 -9.93642 -9.93608 -9.93214 -9.92871 -9.92549 -9.92407 -9.92350 -9.92303 -9.92244 -9.20764 -9.20224 -9.20220 -7.72608 -7.03451 -7.02887 -7.02885 -7.01921 -7.01906 -7.01402 -7.01400 -7.01374 -7.01373 -5.75017 -5.74457 -5.73437 -0.86063 -0.81567 -0.77367 -0.76711 -0.76239 -0.72906 -0.71496 -0.67962 -0.66187 -0.58584 -0.57415 -0.55651 -0.54177 -0.47910 -0.47233 -0.46006 -0.43085 -0.42831 -0.42171 -0.41676 -0.40333 -0.39012 -0.38524 -0.36756 -0.35724 -0.33929 -0.31680 -0.31143 -0.30967 -0.30700 -0.30120 -0.28925 -0.28517 -0.27923 -0.27387 -0.26737 -0.24160 -0.23271 -0.21384 -0.11209 -0.08754 -0.06373 -0.05724 -0.04597 -0.02903 -0.00875 0.00923 0.03745 0.09311 0.10388 0.10963 0.11207 0.12073 0.12434 0.14448 0.15554 0.17243 0.20049 0.21103 0.21769 0.22528 0.24475 0.24717 0.26418 0.27719 0.28170 0.29793 0.30746 0.31716 0.32098 0.32716 0.33822 0.34102 0.34983 0.35176 0.35621 0.36111 0.36764 0.38553 0.39087 0.39456 0.39849 0.40564 0.41293 0.41874 0.42726 0.43604 0.44335 0.47974 0.49251 0.52490 0.53982 0.54742 0.55222 0.57228 0.58390 0.58701 0.59874 0.61168 0.62004 0.62313 0.64328 0.65662 0.66936 0.68653 0.71486 0.72127 0.72755 0.75135 0.76243 0.78546 0.79041 0.80657 0.82499 0.83932 0.89842 0.90534 0.93962 0.94799 0.95608 0.96289 0.98308 0.99187 1.02618 1.03262 1.08674 1.13096 1.15105 1.19488 1.20969 1.27430 1.34885 1.41962 1.45173 5.10715 5.14104 5.19362 5.83978 5.84415 5.85599 5.86927 5.89047 5.89103 5.89905 5.91039 5.91435 7.40927 8.51676 8.70102 8.71811 22.24676 22.39032 22.45048 22.54215 22.55219 22.56836 22.65766 22.67316 22.70806 22.74555 22.77038 191.65959 217.37823 217.58170 217.59774 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl S C C C C C C C C C C C H H H H H H H 0.110944 0.109016 0.107838 0.385469 0.374594 0.389465 -0.365956 -0.396278 -0.273071 -0.405777 -0.402608 -0.211484 -0.237337 -0.232099 -0.682268 0.268979 0.243838 0.244519 0.242643 0.262688 0.233944 0.232940 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 Cl Cl Cl S C C C C C C C C C C C 0.110944 0.109016 0.107838 0.385469 0.374594 0.389465 -0.096977 -0.152440 -0.273071 -0.161257 -0.159965 0.051203 -0.003393 0.000841 -0.682268 0.00000 1.51339422e+00 1.17677876e-01 5.89900225e-02 2.66278766e+02 -1.20363837e+01 1.56762969e+02 -2.50145538e+01 -5.68827864e+00 9.84589025e+01 -9.7956 -0.0005 0.0013 0.0018 2.4221 3.8059 18.9189 38.0340 49.1898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6068 37.9940 49.1784 116.5153 156.2792 172.0737 185.1452 225.2547 252.4224 261.9520 285.8747 314.7163 377.6153 389.7085 400.4542 410.7060 480.4553 510.0684 516.9403 590.5254 632.0069 634.7739 641.5252 678.4716 695.2543 757.3368 759.6647 780.9681 831.0922 832.3565 878.3764 920.4818 929.7407 964.8765 980.7182 997.6731 1023.0009 1069.9117 1130.3116 1156.9875 1175.4170 1225.2300 1245.0592 1274.2259 1339.5354 1405.2330 1423.0612 1428.8414 1447.0638 1505.9904 1577.3416 1586.8270 1632.5795 3125.5511 3131.0731 3134.3351 3147.3271 3150.4481 3165.8741 3171.0718 8.9830 11.2430 7.0801 6.9378 11.0734 16.4600 3.7470 15.0185 7.7292 18.3577 23.9524 13.2432 6.4618 6.8501 5.3990 5.1389 2.5069 6.8077 3.9268 7.4138 6.8854 10.3468 3.9117 8.2755 12.0492 4.3908 1.3099 2.6719 2.6267 1.9035 1.4748 1.6063 5.3249 1.3580 1.3981 1.3521 2.3442 2.4116 1.6911 1.2277 1.0770 2.0019 1.4285 1.7907 1.8377 5.5496 2.8283 4.1200 2.2761 3.5724 7.3906 5.7182 6.6926 1.0859 1.0893 1.0892 1.0952 1.0926 1.1005 1.0962 0.0018 0.0096 0.0101 0.0555 0.1593 0.2871 0.0757 0.4490 0.2902 0.7422 1.1533 0.7728 0.5429 0.6130 0.5101 0.5107 0.3410 1.0435 0.6183 1.5232 1.6204 2.4564 0.9485 2.2444 3.4316 1.4838 0.4454 0.9602 1.0690 0.7770 0.6704 0.8019 2.7120 0.7449 0.7923 0.7929 1.4454 1.6265 1.2730 0.9683 0.8767 1.7707 1.3047 1.7130 1.9429 6.4566 3.3746 4.9558 2.8081 4.7736 10.8339 8.4833 10.5097 6.2504 6.2918 6.3046 6.3919 6.3896 6.4987 6.4949 0.0953 0.1618 0.1715 0.8585 0.2474 0.2995 1.3067 0.0854 1.3750 0.0581 0.4509 1.0766 6.4657 5.3430 4.2921 3.6874 27.3515 0.1019 8.8949 1.4321 14.4414 149.7912 33.4127 107.5009 173.8966 2.6988 35.3251 1.3745 16.1176 36.6843 31.4554 9.9045 3.4192 2.4088 5.7761 0.0642 4.8207 7.4855 12.2075 2.0408 0.6644 6.2497 1.1421 8.1085 4.7594 7.1566 1.2386 0.7032 0.1985 11.8712 0.1395 5.0307 3.6307 1.9919 0.3836 7.0673 25.6377 2.8075 33.6005 3.9034 17 17 17 16 6 6 6 6 6 6 6 6 6 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