Gaussian 09 GINC-KIMIK2027 CBGUSER 000222370 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.01179999999988 0 1 AuxInfo=1/0/N:7,13,14,11,12,6,5,8,10,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24ClClOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;s5;;s3s4s8;s2s8;s8;s10;s11;s12s13;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17892.inp" -scrdir="/scratch/" chk=000222370.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 000222370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 6 10 5 9 9 6 7 15 16 17 18 19 20 9 10 11 12 13 21 14 22 14 23 24 1.7842 1.7211 1.4733 1.371 1.2093 1.526 1.5179 1.1156 1.1052 1.1099 1.0953 1.0991 1.1004 1.486 1.4002 1.4047 1.3976 1.3963 1.0934 1.3977 1.0903 1.4003 1.0899 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 3 3 3 6 6 7 1 1 1 5 5 16 5 5 5 18 18 19 9 9 10 3 3 4 2 2 8 8 8 13 10 10 14 11 11 14 12 12 13 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 6 7 15 7 15 15 5 16 17 16 17 17 18 19 20 19 20 20 10 11 11 4 8 8 8 12 12 13 21 21 14 22 22 14 23 23 13 24 24 118.2154 102.0731 107.2062 108.4738 113.0892 112.8788 112.3426 108.7064 108.3647 107.7129 112.008 111.1249 108.7938 112.2412 111.5248 110.7402 108.2227 107.3372 106.5115 122.5716 118.3813 119.0426 122.2636 109.7795 127.9419 119.8932 118.7056 121.393 120.0077 119.4718 120.5202 118.9342 120.3735 120.6923 120.2057 119.8305 119.9637 120.4137 119.6662 119.92 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 3 3 3 7 7 7 15 15 15 3 3 3 6 6 6 15 15 15 10 10 11 11 9 9 11 11 9 9 10 10 2 2 8 8 8 8 21 21 10 10 22 22 11 11 23 23 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 7 15 4 8 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 3 4 3 4 2 12 2 12 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 148.5456 -92.3726 29.1632 -2.1024 179.2049 -72.2549 168.0331 46.1165 172.9087 53.1967 -68.7199 43.9744 -75.7377 162.3458 -169.822 -48.19 70.237 -58.1038 63.5283 -178.0448 71.1056 -167.2623 -48.8354 -46.2067 135.195 134.5758 -44.0224 -0.7007 -179.6439 178.5118 -0.4314 179.851 0.0588 0.6053 -179.1869 -179.0204 1.0584 -0.0649 -179.9861 -0.2888 179.794 179.5012 -0.416 0.391 -179.7366 -179.688 0.1844 -0.2165 179.9115 179.7006 -0.1714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31198 LenC2= 5717 LenP2D= 18520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.48D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00290 0.00431 0.00777 0.01746 0.01997 0.02083 0.02101 0.02107 0.02114 0.02118 0.02120 0.02249 0.02383 0.04209 0.05254 0.05326 0.05626 0.05636 0.05774 0.06187 0.07578 0.14366 0.15430 0.15882 0.15963 0.16000 0.16002 0.16014 0.16046 0.16079 0.16711 0.18861 0.20527 0.22010 0.22395 0.23028 0.24274 0.25037 0.25155 0.25458 0.27381 0.29717 0.30632 0.31407 0.32101 0.32643 0.32922 0.33150 0.33709 0.33946 0.34320 0.34430 0.34712 0.34759 0.34880 0.35259 0.36127 0.41593 0.43414 0.45487 0.45750 0.48729 0.50196 0.50867 0.93479 RFO step: Lambda=-2.82859384D-07. 1 2 3 0.00246382 0.00000301 0.00000000 0.00000232 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.55926 3.44501 2.82945 2.62078 2.37744 2.87837 2.90789 2.08759 2.07912 2.07811 2.08831 2.08617 2.08332 2.83305 2.68497 2.69351 2.66759 2.65681 2.06866 2.66616 2.06678 2.67254 2.06810 2.06940 2.04006 1.84090 1.90146 1.88784 1.95597 1.94730 1.92674 1.94414 1.84523 1.84924 1.93629 1.94539 1.93940 1.92567 1.93946 1.91428 1.90005 1.88485 1.89847 2.22829 2.00399 2.05085 2.14992 1.97714 2.15540 2.15746 2.00976 2.11523 2.12572 2.04247 2.11500 2.09513 2.08279 2.10525 2.08603 2.09487 2.10228 2.09311 2.08486 2.10518 2.67381 -1.50663 0.58822 -0.03635 -3.13820 -1.24988 2.98278 0.81156 2.96667 0.91615 -1.25507 0.79589 -1.25463 2.85733 3.13449 -1.03944 1.06028 -1.11831 0.99095 3.09066 1.06386 -3.11007 -1.01035 -0.40099 2.78049 2.75218 -0.34953 -0.05135 3.13366 3.07841 -0.01977 -3.12714 0.01485 0.02478 -3.11641 -3.10133 0.03519 0.00032 3.13685 -0.01008 3.13135 3.13109 -0.01066 0.01511 -3.13546 -3.12135 0.01126 -0.01029 3.14039 3.13146 -0.00105 -0.00002 0.00000 0.00001 -0.00010 -0.00023 -0.00006 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00009 -0.00007 -0.00003 -0.00009 -0.00005 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 -0.00001 0.00003 0.00002 -0.00008 0.00002 0.00005 -0.00002 0.00001 -0.00006 0.00001 -0.00001 0.00001 0.00007 -0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00002 -0.00005 -0.00003 0.00008 -0.00002 0.00001 0.00001 -0.00006 0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00003 0.00005 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 0.00008 0.00026 -0.00007 -0.00014 -0.00036 0.00002 0.00006 0.00004 -0.00002 0.00002 -0.00008 -0.00005 -0.00035 -0.00014 -0.00011 -0.00020 -0.00011 -0.00004 -0.00010 -0.00006 -0.00009 -0.00003 -0.00004 -0.00004 0.00030 -0.00102 0.00001 0.00037 0.00011 0.00018 -0.00035 0.00008 -0.00021 -0.00015 0.00054 0.00005 0.00061 -0.00032 -0.00020 -0.00004 0.00010 -0.00016 -0.00001 0.00013 -0.00012 -0.00028 0.00025 0.00004 -0.00010 -0.00023 0.00034 -0.00011 0.00008 0.00003 -0.00027 0.00014 0.00014 0.00013 -0.00009 -0.00004 0.00004 -0.00003 -0.00001 -0.00328 -0.00320 -0.00357 0.00067 0.00049 0.00023 0.00044 0.00009 0.00107 0.00129 0.00093 0.00047 0.00068 0.00033 0.00291 0.00307 0.00253 0.00286 0.00302 0.00248 0.00342 0.00357 0.00304 -0.00051 -0.00068 -0.00022 -0.00040 0.00042 0.00017 0.00013 -0.00012 -0.00010 0.00013 0.00015 0.00038 -0.00017 -0.00028 0.00005 -0.00006 -0.00013 -0.00022 -0.00037 -0.00046 -0.00002 -0.00006 0.00009 0.00005 0.00005 0.00010 0.00015 0.00019 0.00018 0.00005 -0.00004 -0.00009 -0.00009 0.00005 0.00000 -0.00003 0.00000 0.00002 -0.00011 0.00002 0.00006 0.00000 -0.00002 0.00008 -0.00001 -0.00002 0.00002 0.00006 -0.00004 -0.00006 0.00000 0.00001 0.00024 -0.00006 -0.00022 -0.00006 0.00016 0.00006 0.00009 -0.00003 -0.00011 -0.00003 0.00012 0.00013 -0.00009 0.00001 -0.00009 0.00006 0.00002 0.00000 0.00001 0.00000 0.00009 -0.00009 0.00019 -0.00015 -0.00003 -0.00011 -0.00001 0.00010 0.00003 -0.00002 -0.00001 -0.00005 0.00005 0.00000 0.00003 0.00003 -0.00006 0.00000 0.00009 -0.00008 -0.00072 -0.00067 -0.00073 0.00025 0.00000 0.00020 0.00028 0.00023 0.00042 0.00050 0.00044 0.00013 0.00021 0.00016 0.00036 0.00034 0.00033 0.00025 0.00022 0.00022 0.00052 0.00049 0.00048 0.00150 0.00123 0.00111 0.00085 -0.00050 0.00013 -0.00010 0.00052 0.00005 -0.00031 -0.00029 -0.00065 0.00015 0.00031 -0.00043 -0.00026 -0.00003 0.00005 0.00034 0.00042 0.00009 0.00019 -0.00008 0.00002 0.00014 0.00003 0.00006 -0.00005 -0.00013 0.00013 0.00022 -0.00016 -0.00023 -0.00030 0.00002 0.00003 0.00003 0.00000 -0.00009 -0.00007 0.00001 -0.00034 -0.00017 -0.00004 -0.00020 -0.00013 -0.00002 -0.00004 -0.00009 -0.00015 -0.00003 -0.00003 0.00020 0.00024 -0.00124 -0.00005 0.00053 0.00017 0.00027 -0.00038 -0.00003 -0.00024 -0.00003 0.00067 -0.00004 0.00062 -0.00041 -0.00014 -0.00002 0.00010 -0.00016 -0.00001 0.00023 -0.00021 -0.00009 0.00009 0.00001 -0.00021 -0.00024 0.00044 -0.00009 0.00007 0.00002 -0.00032 0.00019 0.00014 0.00016 -0.00006 -0.00010 0.00003 0.00006 -0.00009 -0.00399 -0.00388 -0.00430 0.00092 0.00049 0.00043 0.00073 0.00031 0.00149 0.00178 0.00137 0.00060 0.00089 0.00048 0.00327 0.00340 0.00286 0.00311 0.00324 0.00269 0.00394 0.00406 0.00352 0.00099 0.00055 0.00089 0.00045 -0.00008 0.00030 0.00002 0.00040 -0.00005 -0.00018 -0.00014 -0.00027 -0.00002 0.00003 -0.00038 -0.00032 -0.00016 -0.00017 -0.00003 -0.00004 0.00007 0.00013 0.00001 0.00007 0.00019 0.00013 0.00020 0.00014 3.55913 3.44514 2.82967 2.62061 2.37720 2.87807 2.90792 2.08761 2.07916 2.07811 2.08822 2.08610 2.08333 2.83271 2.68480 2.69347 2.66738 2.65668 2.06864 2.66612 2.06668 2.67239 2.06807 2.06937 2.04026 1.84114 1.90022 1.88779 1.95650 1.94747 1.92700 1.94376 1.84520 1.84900 1.93626 1.94606 1.93935 1.92629 1.93905 1.91414 1.90003 1.88495 1.89831 2.22827 2.00422 2.05064 2.14984 1.97723 2.15541 2.15725 2.00952 2.11566 2.12563 2.04254 2.11502 2.09480 2.08298 2.10539 2.08619 2.09481 2.10218 2.09314 2.08492 2.10509 2.66981 -1.51050 0.58392 -0.03542 -3.13771 -1.24945 2.98351 0.81187 2.96816 0.91793 -1.25370 0.79649 -1.25374 2.85781 3.13776 -1.03604 1.06313 -1.11520 0.99419 3.09336 1.06780 -3.10600 -1.00683 -0.40000 2.78104 2.75306 -0.34908 -0.05143 3.13396 3.07843 -0.01937 -3.12719 0.01468 0.02463 -3.11668 -3.10135 0.03523 -0.00006 3.13652 -0.01024 3.13119 3.13107 -0.01070 0.01518 -3.13533 -3.12134 0.01134 -0.01010 3.14051 3.13167 -0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000036 0.008754 0.002464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.111115e-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 R24 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 6 10 5 9 9 6 7 15 16 17 18 19 20 9 10 11 12 13 21 14 22 14 23 24 1.8835 1.823 1.4973 1.3869 1.2581 1.5232 1.5388 1.1047 1.1002 1.0997 1.1051 1.104 1.1024 1.4992 1.4208 1.4253 1.4116 1.4059 1.0947 1.4109 1.0937 1.4142 1.0944 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 3 3 3 6 6 7 1 1 1 5 5 16 5 5 5 18 18 19 9 9 10 3 3 4 2 2 8 8 8 13 10 10 14 11 11 14 12 12 13 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 6 7 15 7 15 15 5 16 17 16 17 17 18 19 20 19 20 20 10 11 11 4 8 8 8 12 12 13 21 21 14 22 22 14 23 23 13 24 24 116.8868 105.4755 108.9456 108.1654 112.0688 111.572 110.3938 111.391 105.7237 105.9537 110.9413 111.4625 111.1193 110.3327 111.1229 109.6801 108.8649 107.9941 108.7742 127.6716 114.82 117.5052 123.1815 113.2817 123.4951 123.6134 115.1506 121.1936 121.7946 117.0249 121.1805 120.042 119.3351 120.6222 119.521 120.0271 120.452 119.9262 119.4539 120.6179 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 5 5 3 3 3 7 7 7 15 15 15 3 3 3 6 6 6 15 15 15 10 10 11 11 9 9 11 11 9 9 10 10 2 2 8 8 8 8 21 21 10 10 22 22 11 11 23 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 7 15 4 8 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 3 4 3 4 2 12 2 12 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 153.1978 -86.3233 33.7023 -2.0824 -179.8054 -71.613 170.9007 46.4988 169.9778 52.4915 -71.9104 45.6011 -71.8852 163.7129 179.5928 -59.5554 60.7494 -64.0746 56.7772 177.0819 60.9546 -178.1936 -57.8889 -22.9748 159.3104 157.688 -20.0267 -2.9421 179.5454 176.3797 -1.1329 -179.172 0.8511 1.4195 -178.5574 -177.6933 2.0164 0.0183 179.728 -0.5775 179.4133 179.3985 -0.6107 0.8655 -179.6488 -178.8404 0.6453 -0.5895 179.9308 179.4197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.01179999999988 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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 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S 0.74381 1.22407 0.97367 1.01207 1.08220 0.91961 1.80275 1.80298 1.78295 0.22739 0.22747 0.22874 0.92294 0.92458 0.67414 0.95031 0.97291 0.52696 0.74381 1.22404 0.97445 1.00954 1.09002 0.91919 1.79671 1.80122 1.79115 0.22722 0.22734 0.22787 0.85294 0.90513 0.78058 0.79536 0.92209 0.69385 1.13237 0.85927 0.94847 0.89639 0.99290 1.19286 1.25309 0.16392 0.35820 0.45549 1.13245 0.85922 0.97302 0.84102 1.29174 1.09249 1.02707 0.40770 0.21974 0.36058 1.17447 0.81407 0.75031 0.52065 0.67853 0.92700 0.93719 -0.02073 0.05512 0.10411 1.17434 0.81408 0.73016 0.78739 0.96205 0.93291 0.74546 0.25411 0.18374 0.06129 1.17419 0.81431 0.72651 0.68734 0.93300 0.94068 0.86409 0.22177 0.23607 0.11811 1.17426 0.81384 0.75400 0.40350 0.89537 0.85414 0.89078 -0.01595 -0.00185 -0.15722 1.17449 0.81382 0.80367 0.20876 0.89733 0.85074 0.75256 0.06050 0.07972 0.17882 1.17435 0.81380 0.74741 0.68934 0.89771 0.86877 0.83456 0.07490 0.17165 0.04720 1.17438 0.81399 0.75622 0.54868 0.90332 0.83271 0.88235 0.06952 0.20656 0.17616 1.17435 0.81406 0.75419 0.49695 0.88865 0.84288 0.89896 -0.00344 0.20083 0.15816 1.17437 0.81415 0.75578 0.50735 0.91068 0.82689 0.88828 0.06936 0.13503 0.14679 1.17441 0.81414 0.75953 0.51124 0.92544 0.82192 0.86609 0.15450 0.14642 0.03437 0.50359 0.22412 0.50841 0.23553 0.50371 0.21854 0.51145 0.26748 0.50832 0.25677 0.50898 0.23833 0.51279 0.22240 0.51317 0.22781 0.51701 0.24180 0.51665 0.24354 -0.7643 -1.1435 -1.3313 1.9141 -75.9078 -101.3457 -96.2051 2.6386 -10.0844 3.1459 15.2450 -10.1928 -5.0522 2.6386 -10.0844 3.1459 -80.6126 -1.6863 -7.9145 -28.6181 -3.7108 -18.0176 -40.9724 15.2137 -10.3284 -4.1278 -3034.7937 -645.4125 -1075.0270 77.4762 -234.2576 -3.6717 -24.9081 -153.3609 -4.9340 -654.1117 -755.7186 -275.4417 34.0159 -43.7781 7.1104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.01179999999988 AuxInfo=1/0/N:7,13,14,11,12,6,5,8,10,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24ClClOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;s5;;s3s4s8;s2s8;s8;s10;s11;s12s13;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.299796 0.000000 3.220492 2.929728 0.000000 4.643707 4.572631 2.327221 0.000000 2.821391 4.190202 1.497282 2.767305 0.000000 1.883479 4.542888 2.403945 4.152359 1.523168 0.000000 4.220095 4.530804 2.470995 3.346459 1.538791 2.539521 0.000000 5.068777 2.865299 2.411327 2.431477 3.796705 4.760905 4.494542 0.000000 4.173346 3.363319 1.386855 1.258085 2.458321 3.651248 3.209842 1.499184 0.000000 5.524161 1.823020 2.958148 3.734664 4.444681 5.136335 5.028247 1.420825 2.621036 0.000000 5.984012 4.155937 3.653131 2.831617 4.894374 5.927428 5.623396 1.425345 2.464373 2.433294 0.000000 6.695775 2.739251 4.350640 4.885242 5.843857 6.478094 6.426068 2.467597 3.891732 1.411626 2.810895 0.000000 7.077361 4.641300 4.851102 4.231269 6.191998 7.121366 6.902482 2.473836 3.787523 2.823190 1.405922 2.445717 0.000000 7.386988 4.075574 5.130017 5.085638 6.591215 7.355916 7.245728 2.853853 4.346505 2.444873 2.436427 1.410873 1.414249 0.000000 2.907735 5.028556 2.119803 2.408586 1.104703 2.185801 2.184716 4.015993 2.562574 4.942593 4.851406 6.293823 6.219152 6.836456 0.000000 2.425106 5.516631 3.380792 4.867342 2.174500 1.100224 2.743691 5.770998 4.556410 6.189108 6.907486 7.547985 8.146572 8.425120 2.617085 0.000000 2.428045 3.918744 2.549966 4.684618 2.180617 1.099686 2.905708 4.785955 3.929051 4.848207 6.080082 6.134468 7.149859 7.170367 3.091608 1.814300 0.000000 4.499131 5.583170 3.437583 4.107297 2.184224 2.830658 1.105085 5.530205 4.168639 6.118517 6.594845 7.520803 7.912929 8.317448 2.535688 2.587857 3.356153 0.000000 4.597082 4.041528 2.730892 4.069028 2.193385 2.784730 1.103951 4.685710 3.647355 4.906861 5.953987 6.264589 7.117607 7.250022 3.107067 3.036036 2.720852 1.796897 0.000000 4.990576 4.676320 2.718115 2.855845 2.173908 3.486956 1.102446 4.221480 2.969354 4.895834 5.200032 6.239780 6.481777 6.928102 2.504818 3.774368 3.868372 1.785865 1.793735 0.000000 6.029880 5.017441 3.903299 2.441430 4.896175 6.036779 5.635515 2.155895 2.581073 3.412774 1.094687 3.905185 2.183711 3.438466 4.614003 6.929185 6.377446 6.499819 6.152269 5.131213 0.000000 7.251117 2.810322 5.028736 5.850275 6.501789 6.984936 7.011060 3.450242 4.783269 2.168317 3.904459 1.093691 3.441291 2.181447 7.073623 8.044455 6.484848 8.106833 6.693699 6.903268 4.998578 0.000000 7.868561 5.735251 5.788600 4.864175 7.054583 8.023400 7.779621 3.460581 4.635260 3.917557 2.171221 3.440337 1.094393 2.183263 6.957798 9.025435 8.128342 8.750310 8.073863 7.294805 2.520368 4.351405 0.000000 8.360745 4.907232 6.202938 6.154703 7.673118 8.392249 8.318179 3.948859 5.441231 3.433294 3.433882 2.170067 2.185600 1.095077 7.924758 9.470563 8.159845 9.396231 8.281282 7.993962 4.354166 2.506499 2.526640 0.000000 0.8056608 0.3042364 0.2857957 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6328 NPrTT= 31198 LenC2= 5657 LenP2D= 18235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.98D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1456.48148660708 -1456.45831944752 0.023167159563 -1456.63353327648 -0.175213828960 -1456.16651686319 0.467016413282 -1456.71485736519 -0.548340502001 -1456.75823801354 -0.043380648342 -1456.76061775864 -0.002379745104 -1456.76067385256 -0.000056093919 -1456.76068235672 -0.000008504159 -1456.76073403214 -0.000051675417 -1456.76073392812 0.000000104018 -1456.76073423480 -0.000000306679 -1456.76073454534 -0.000000310542 -1456.76073461532 -0.000000069982 -1456.76073461677 -0.000000001445 -1456.76073461674 0.000000000021 -1456.76073461678 -0.000000000032 -1456.76073462 17 1.452443293260e+03 -5.627946411247e+03 1.624379693934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00700364e-01 -4.49873780e-01 -5.23759537e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002566639 -0.006895108 0.038301593 0.019807183 -0.016139585 -0.042985463 -0.000325122 -0.012756641 0.003099134 0.008506930 0.067627742 0.014869437 0.003351084 -0.003259558 -0.000052272 0.011285706 -0.000710696 -0.029069626 0.000197177 0.006459558 -0.010413066 0.002379440 0.006555793 0.005417731 -0.011329199 -0.047540062 -0.008530905 -0.014899647 0.003919749 0.019033704 0.001019863 0.007211642 0.004972422 -0.003636220 -0.004503450 -0.003875968 -0.006829000 0.003281112 0.009406735 -0.010324870 -0.003946111 0.000969071 0.002291535 -0.006108290 -0.004137752 -0.002213801 0.002086149 0.000472843 0.000909966 0.006615275 0.000591518 0.006702789 0.000813953 0.000841513 0.000027641 -0.004312964 0.000199541 -0.001087795 0.002482145 0.001066617 0.001256454 0.000805397 -0.000165994 -0.000021272 -0.001180144 -0.002250618 -0.001984512 0.000668722 0.002535951 -0.002517692 -0.001174628 -0.000296146 0.067627742 0.013921943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1456.77920697587 -1456.77923856080 -0.000031584930 -1456.77923836529 0.000000195505 -1456.77923876153 -0.000000396240 -1456.77923885110 -0.000000089568 -1456.77923887465 -0.000000023551 -1456.77923887580 -0.000000001148 -1456.77923887584 -0.000000000044 -1456.77923887586 -0.000000000022 -1456.77923888 9 1.451576802450e+03 -5.564457719362e+03 1.593228026446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 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 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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 H 1S 2S 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S 0.74383 1.22404 0.97399 1.01222 1.08303 0.92649 1.80289 1.80024 1.78428 0.22768 0.22796 0.22914 0.92116 0.88639 0.68437 0.97500 0.93869 0.60817 0.74384 1.22401 0.97482 1.00981 1.09294 0.92197 1.79764 1.79678 1.79295 0.22759 0.22799 0.22832 0.85942 0.84515 0.79601 0.84857 0.85525 0.78652 1.13241 0.85923 0.95159 0.91057 0.98294 1.18822 1.24318 0.17403 0.36999 0.44754 1.13253 0.85916 0.97424 0.86377 1.29473 1.05006 1.03114 0.43644 0.24859 0.36803 1.17449 0.81406 0.75090 0.52166 0.67562 0.90667 0.95202 -0.01172 0.02261 0.12198 1.17444 0.81407 0.73176 0.79861 0.95448 0.90535 0.73723 0.21620 0.16314 0.11419 1.17422 0.81433 0.72631 0.69423 0.92940 0.92229 0.86878 0.21766 0.21278 0.13080 1.17432 0.81388 0.75105 0.46742 0.89165 0.86540 0.85630 -0.03342 -0.10405 -0.01116 1.17459 0.81386 0.80312 0.23398 0.88071 0.82782 0.74678 0.04204 0.08720 0.17060 1.17451 0.81381 0.74248 0.74849 0.87963 0.84008 0.80296 0.06757 0.08470 0.10652 1.17442 0.81399 0.75758 0.56039 0.91125 0.86718 0.82185 0.04063 0.19049 0.19336 1.17439 0.81408 0.75566 0.50847 0.88755 0.87736 0.84974 -0.03324 0.19682 0.18441 1.17440 0.81416 0.75535 0.52235 0.91818 0.85744 0.83643 0.05856 0.10920 0.18219 1.17444 0.81414 0.76057 0.52294 0.93411 0.84738 0.81384 0.14837 0.08296 0.11268 0.50790 0.22499 0.50882 0.23597 0.50674 0.21416 0.50747 0.27359 0.50733 0.26427 0.50704 0.23388 0.50905 0.21416 0.51086 0.22971 0.51426 0.24480 0.51426 0.24573 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O C C C C C C C C C C H H H H H H H H H H -0.049558 -0.029560 -0.259718 -0.258694 0.071708 -0.609462 -0.690813 0.328610 0.219304 -0.260741 -0.331131 -0.215250 -0.228255 -0.211443 0.267107 0.255204 0.279106 0.218945 0.228398 0.259086 0.276788 0.259425 0.240939 0.240005 0.00000 -4.09455588e-01 8.42375456e-02 -6.57854799e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0407 0.2141 -1.6721 1.9811 -73.1799 -101.4591 -97.8152 4.1934 -11.0214 2.9537 17.6381 -10.6411 -6.9971 4.1934 -11.0214 2.9537 -92.1043 66.4372 -13.0664 -37.5833 29.6286 -21.7686 -33.7675 32.7010 -13.3169 -2.2462 -3280.1133 -953.1502 -836.5559 175.6831 -233.8941 84.9515 -42.2045 -109.4818 -39.0520 -764.3429 -781.9584 -286.5368 51.5004 -53.3022 23.7660 0 -1456.7792389 5.381E-9 5.387E-5 13.1135253,-7.9113653,-5.20216,3.1177145,-8.1941223,2.1960023 C01 [X(C10H10Cl2O2)] -0.4094556 0.0842375 -0.6578548 @ -0.000012552 0.000018353 -0.000017970 0.000004067 0.000008859 -0.000002285 -0.000065328 0.000117960 -0.000055275 -0.000036784 -0.000208680 -0.000083387 0.000132335 -0.000081454 0.000105851 -0.000058824 0.000066037 -0.000049955 -0.000009488 0.000005408 -0.000004051 0.000095051 0.000019396 -0.000039715 0.000008727 0.000073506 0.000073859 -0.000119594 0.000063356 0.000130402 -0.000049682 -0.000017996 -0.000012320 0.000057507 -0.000055487 -0.000075681 0.000038476 -0.000046155 -0.000050291 0.000041536 0.000042862 0.000020538 -0.000023754 0.000019775 0.000010370 0.000009185 -0.000000229 0.000017357 0.000021006 -0.000033269 0.000023679 -0.000030037 -0.000008314 -0.000017562 -0.000012386 0.000015721 0.000021872 0.000001552 0.000002397 0.000004164 -0.000007412 -0.000008052 0.000002148 0.000005685 0.000017568 0.000008811 0.000002252 -0.000014408 -0.000009675 0.000008463 0.000002846 -0.000000882 223.01179999999988 AuxInfo=1/0/N:7,13,14,11,12,6,5,8,10,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24ClClOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;s5;;s3s4s8;s2s8;s8;s10;s11;s12s13;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000222370 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.01179999999988 0 1 AuxInfo=1/0/N:7,13,14,11,12,6,5,8,10,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24ClClOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;s5;;s3s4s8;s2s8;s8;s10;s11;s12s13;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4919.inp" -scrdir="/scratch/" chk=000222370-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 000222370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000072 0.094717 0.034438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.677070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1062.8736301383 176 400 176 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.01179999999988 AuxInfo=1/0/N:7,13,14,11,12,6,5,8,10,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24ClClOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;s5;;s3s4s8;s2s8;s8;s10;s11;s12s13;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.299796 0.000000 3.220491 2.929728 0.000000 4.643707 4.572631 2.327222 0.000000 2.821391 4.190201 1.497281 2.767305 0.000000 1.883479 4.542888 2.403945 4.152359 1.523168 0.000000 4.220095 4.530804 2.470995 3.346459 1.538791 2.539520 0.000000 5.068777 2.865299 2.411327 2.431477 3.796704 4.760905 4.494541 0.000000 4.173347 3.363319 1.386856 1.258085 2.458321 3.651249 3.209842 1.499184 0.000000 5.524160 1.823021 2.958148 3.734663 4.444680 5.136335 5.028247 1.420825 2.621036 0.000000 5.984012 4.155937 3.653132 2.831617 4.894374 5.927428 5.623397 1.425345 2.464373 2.433293 0.000000 6.695775 2.739251 4.350641 4.885242 5.843857 6.478094 6.426068 2.467598 3.891733 1.411627 2.810895 0.000000 7.077361 4.641300 4.851103 4.231269 6.191998 7.121367 6.902483 2.473837 3.787524 2.823190 1.405922 2.445717 0.000000 7.386989 4.075575 5.130018 5.085638 6.591215 7.355916 7.245728 2.853854 4.346505 2.444873 2.436428 1.410873 1.414249 0.000000 2.907735 5.028556 2.119802 2.408586 1.104703 2.185801 2.184716 4.015992 2.562574 4.942592 4.851406 6.293822 6.219152 6.836456 0.000000 2.425107 5.516630 3.380791 4.867342 2.174500 1.100224 2.743691 5.770997 4.556410 6.189107 6.907486 7.547985 8.146572 8.425121 2.617085 0.000000 2.428044 3.918745 2.549966 4.684619 2.180617 1.099686 2.905708 4.785955 3.929051 4.848207 6.080083 6.134468 7.149859 7.170367 3.091608 1.814299 0.000000 4.499132 5.583170 3.437583 4.107297 2.184225 2.830658 1.105085 5.530204 4.168639 6.118516 6.594845 7.520803 7.912930 8.317448 2.535688 2.587857 3.356153 0.000000 4.597081 4.041528 2.730892 4.069027 2.193385 2.784730 1.103951 4.685710 3.647355 4.906860 5.953988 6.264589 7.117608 7.250022 3.107067 3.036036 2.720852 1.796897 0.000000 4.990576 4.676320 2.718115 2.855845 2.173908 3.486957 1.102447 4.221479 2.969354 4.895834 5.200031 6.239780 6.481777 6.928102 2.504818 3.774368 3.868372 1.785865 1.793735 0.000000 6.029880 5.017441 3.903300 2.441430 4.896175 6.036779 5.635515 2.155895 2.581073 3.412773 1.094687 3.905185 2.183711 3.438467 4.614003 6.929185 6.377446 6.499819 6.152268 5.131213 0.000000 7.251117 2.810322 5.028736 5.850275 6.501789 6.984936 7.011059 3.450242 4.783268 2.168317 3.904458 1.093690 3.441290 2.181446 7.073623 8.044455 6.484848 8.106833 6.693699 6.903268 4.998577 0.000000 7.868561 5.735251 5.788600 4.864175 7.054582 8.023400 7.779621 3.460581 4.635260 3.917556 2.171221 3.440337 1.094392 2.183264 6.957798 9.025435 8.128342 8.750310 8.073863 7.294805 2.520368 4.351404 0.000000 8.360745 4.907232 6.202939 6.154703 7.673118 8.392250 8.318179 3.948859 5.441231 3.433294 3.433882 2.170068 2.185599 1.095077 7.924758 9.470563 8.159845 9.396231 8.281282 7.993962 4.354167 2.506499 2.526640 0.000000 C10H10Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.01179999999988 AuxInfo=1/0/N:7,13,14,11,12,6,5,8,10,9,1,2,4,3/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24ClClOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s5;s5;;s3s4s8;s2s8;s8;s10;s11;s12s13;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8056608 0.3042364 0.2857957 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= 6328 NPrTT= 31198 LenC2= 5657 LenP2D= 18235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.98D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1456.50964706973 -1456.41916447376 0.090482595966 -1456.63742835954 -0.218263885779 -1456.68881716423 -0.051388804686 -1456.77364795102 -0.084830786795 -1456.77815121996 -0.004503268939 -1456.77888038160 -0.000729161642 -1456.77902587430 -0.000145492695 -1456.77903733970 -0.000011465399 -1456.77923684348 -0.000199503786 -1456.77923693464 -0.000000091160 -1456.77923708188 -0.000000147240 -1456.77923722504 -0.000000143156 -1456.77923723831 -0.000000013270 -1456.77923724007 -0.000000001764 -1456.77923724037 -0.000000000294 -1456.77923724040 -0.000000000036 -1456.77923724042 -0.000000000011 -1456.77923724 18 1.451576883953e+03 -5.564457864376e+03 1.593228113044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093500. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.28D-15 1.33D-09 XBig12= 2.80D+02 9.39D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.28D-15 1.33D-09 XBig12= 1.14D+02 1.92D+00. 72 vectors produced by pass 2 Test12= 9.28D-15 1.33D-09 XBig12= 6.98D-01 1.15D-01. 72 vectors produced by pass 3 Test12= 9.28D-15 1.33D-09 XBig12= 3.88D-04 1.57D-03. 53 vectors produced by pass 4 Test12= 9.28D-15 1.33D-09 XBig12= 7.09D-08 2.61D-05. 9 vectors produced by pass 5 Test12= 9.28D-15 1.33D-09 XBig12= 8.37D-12 3.31D-07. 2 vectors produced by pass 6 Test12= 9.28D-15 1.33D-09 XBig12= 1.51D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 352 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.100 -8.914 132.437 22.035 -3.859 94.489 269.610 -16.087 287.850 48.900 -3.115 152.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1042S 2017-11-30T20:26:33.000+01:00 -100.70917 -100.68693 -18.81298 -18.76558 -10.04037 -9.98665 -9.98110 -9.96301 -9.94972 -9.93406 -9.93268 -9.93016 -9.92711 -9.90697 -9.18820 -9.16561 -7.01426 -7.00046 -6.99936 -6.99155 -6.97773 -6.97738 -1.01731 -0.93804 -0.82267 -0.77955 -0.77088 -0.72671 -0.70810 -0.68214 -0.62774 -0.60835 -0.56490 -0.56027 -0.51782 -0.49373 -0.45451 -0.43755 -0.42828 -0.41845 -0.40985 -0.40295 -0.39614 -0.39329 -0.38343 -0.37054 -0.35708 -0.34391 -0.33748 -0.33479 -0.33013 -0.31102 -0.29885 -0.27152 -0.25911 -0.25417 -0.25254 -0.25040 -0.23602 -0.23362 -0.09535 -0.05940 -0.03019 -0.02550 -0.01314 0.04953 0.08390 0.08685 0.09875 0.10600 0.11216 0.12163 0.12769 0.13835 0.15083 0.15438 0.16424 0.16782 0.18043 0.18194 0.20051 0.20781 0.22600 0.23587 0.24221 0.25407 0.25838 0.26815 0.27124 0.29077 0.30054 0.31979 0.32854 0.33343 0.33747 0.34210 0.34775 0.35373 0.36563 0.37323 0.37453 0.37793 0.38486 0.39817 0.41086 0.41256 0.43382 0.45071 0.47268 0.47834 0.49608 0.50961 0.53467 0.55387 0.58337 0.59518 0.60639 0.61229 0.66147 0.67335 0.68728 0.69730 0.71013 0.72842 0.73639 0.74416 0.77243 0.81964 0.84382 0.85447 0.86231 0.87673 0.91412 0.93604 0.96196 0.97105 0.97323 1.00494 1.02948 1.04826 1.06824 1.07342 1.11179 1.11463 1.12470 1.15623 1.19868 1.21505 1.23988 1.26724 1.28365 1.44408 1.66464 1.75882 5.87466 5.90407 5.90811 5.91276 5.92379 5.93581 8.67344 8.83817 22.24944 22.45185 22.47803 22.54606 22.56429 22.58507 22.60985 22.64714 22.65555 22.75282 41.51014 41.55219 217.54878 217.74367 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O C C C C C C C C C C H H H H H H H H H H -0.049584 -0.029519 -0.259706 -0.258662 0.071827 -0.609460 -0.690807 0.328642 0.219216 -0.260796 -0.331117 -0.215231 -0.228316 -0.211441 0.267097 0.255197 0.279092 0.218945 0.228377 0.259077 0.276759 0.259426 0.240960 0.240023 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 Cl Cl O O C C C C C C C C C C -0.049584 -0.029519 -0.259706 -0.258662 0.338924 -0.075171 0.015591 0.328642 0.219216 -0.260796 -0.054357 0.044195 0.012644 0.028582 0.00000 4.59104736e-01 3.44434309e-01 -5.27598459e-01 1.65100493e+02 -8.91440626e+00 1.32436823e+02 2.20352314e+01 -3.85867197e+00 9.44885142e+01 -5.7378 0.0011 0.0016 0.0019 4.4591 9.7781 11.2344 37.4353 48.9636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4146 37.3694 48.9174 76.1889 104.6964 133.3104 174.9078 200.3327 209.8858 228.9477 275.2346 298.1401 345.4835 401.7906 414.7641 426.6444 461.1331 487.6337 520.2969 633.7199 673.4394 690.3519 700.3670 743.8678 774.7192 785.8675 825.8443 882.9358 893.1895 927.5272 970.3241 999.8253 1014.6080 1026.1060 1033.9262 1086.7861 1099.2785 1123.2155 1137.5134 1174.9187 1199.4295 1238.6783 1263.1461 1272.6853 1324.2448 1335.0704 1371.9476 1386.9679 1420.3028 1433.2784 1457.9700 1464.3247 1477.2174 1564.9327 1601.2010 1602.1870 2995.0210 3047.9170 3063.1886 3093.5410 3108.5136 3142.1537 3148.2196 3155.5552 3168.8162 3179.0821 8.0848 8.8973 10.8976 5.3806 4.0087 3.9163 3.3555 2.2004 1.9240 4.1980 6.4342 6.3870 4.0285 3.4629 5.7801 5.0871 3.8662 4.0103 4.6932 6.6123 4.9646 5.3395 6.9623 2.6571 2.1661 2.2629 6.3052 1.3973 1.5579 1.8380 1.3738 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