Gaussian 09 GINC-KIMIK2031 CBGUSER 000137840 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 163.5374 0 1 AuxInfo=1/0/N:9,5,4,8,7,11,6,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;;s7;s5;s2s3s7;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5549.inp" -scrdir="/scratch/" chk=000137840.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137840 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 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R25 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 11 11 11 6 10 10 5 6 12 13 9 14 15 16 17 8 10 18 19 11 20 21 22 23 24 25 26 1.7786 1.4313 1.3664 1.2232 1.526 1.5221 1.0971 1.0973 1.5202 1.0963 1.0961 1.0963 1.0963 1.5299 1.5124 1.0946 1.0957 1.5249 1.0972 1.0976 1.0947 1.0948 1.0944 1.094 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 6 5 5 5 6 6 12 4 4 4 9 9 14 2 2 2 4 4 16 8 8 8 10 10 18 7 7 7 11 11 20 5 5 5 22 22 23 2 2 3 1 1 1 8 8 25 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 6 12 13 12 13 13 9 14 15 14 15 15 4 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 3 7 7 8 25 26 25 26 26 115.4972 111.6723 110.3052 110.2534 109.4074 109.21 105.8172 111.5047 109.8807 109.8533 109.0356 109.2457 107.2179 108.8482 109.1985 109.2738 110.1243 110.1045 109.2715 111.8619 110.8187 109.5595 107.112 108.3051 109.0958 113.3036 109.3159 109.6508 108.6657 109.4273 106.2289 111.0168 110.9837 110.2696 108.3067 108.0763 108.0812 125.8845 108.8619 125.2525 112.0501 107.5572 107.6903 110.2868 110.8521 108.2545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 10 10 10 6 6 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 10 10 10 18 18 18 19 19 19 8 8 18 18 19 19 7 7 7 20 20 20 21 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 16 17 3 7 9 14 15 9 14 15 9 14 15 2 16 17 2 16 17 2 16 17 22 23 24 22 23 24 22 23 24 11 20 21 11 20 21 11 20 21 2 3 2 3 2 3 1 25 26 1 25 26 1 25 26 -179.9983 59.7481 -59.7236 -0.0053 179.6341 178.2329 57.2186 -60.5063 -59.8771 179.1086 61.3837 56.6303 -64.384 177.8911 -179.3471 -59.6671 60.8927 58.247 177.927 -61.5131 -57.1433 62.5367 -176.9034 -60.336 60.1776 179.9132 61.1702 -178.3162 -58.5806 178.0502 -61.4361 58.2994 179.5071 -59.1446 56.935 60.0517 -178.6001 -62.5205 -60.3811 60.9671 177.0467 178.7181 -1.6398 -59.6665 119.9756 57.8752 -122.4826 -60.8107 179.4066 59.5282 177.4764 57.6937 -62.1847 61.8853 -57.8974 -177.7758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 5050 NPrTT= 24585 LenC2= 4421 LenP2D= 14479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.42D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.00417 0.00434 0.00472 0.00498 0.00600 0.01273 0.02135 0.03473 0.03627 0.03685 0.03748 0.04193 0.04608 0.04843 0.04894 0.04921 0.05258 0.05413 0.05560 0.05570 0.05609 0.05614 0.08230 0.08344 0.08509 0.09392 0.11017 0.12106 0.12196 0.12290 0.13088 0.13596 0.14837 0.16000 0.16000 0.16042 0.16055 0.18756 0.21718 0.21898 0.21910 0.21987 0.22198 0.22732 0.24417 0.25240 0.27714 0.29421 0.29658 0.29878 0.30223 0.30421 0.33271 0.33511 0.33969 0.33994 0.34008 0.34090 0.34095 0.34106 0.34156 0.34225 0.34263 0.34272 0.34291 0.34328 0.34351 0.34757 0.40943 0.49713 0.87639 RFO step: Lambda=-1.00875289D-06. 1 2 3 0.00120155 0.00000197 0.00000000 0.00000626 0.00000623 0.00000623 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.59142 2.82623 2.63828 2.36927 2.92432 2.88813 2.09161 2.09177 2.91699 2.09551 2.09549 2.09014 2.09005 2.90813 2.87118 2.09111 2.09290 2.88455 2.09582 2.08650 2.09009 2.09003 2.08812 2.07863 2.08142 2.02784 1.95013 1.91605 1.91655 1.90557 1.90770 1.86589 1.96044 1.91141 1.91038 1.91111 1.91104 1.85655 1.86913 1.89299 1.89230 1.96169 1.96004 1.88562 1.95822 1.92742 1.94317 1.89517 1.89053 1.84512 1.98042 1.91194 1.91818 1.87645 1.92112 1.85080 1.93751 1.93697 1.94299 1.87919 1.88224 1.88236 2.14936 1.92775 2.20608 1.94022 1.82520 1.82859 1.95891 1.97294 1.92805 -3.12856 1.03358 -1.00987 -0.00942 3.13208 -3.13826 1.01745 -1.01160 -1.02149 3.13422 1.10516 1.02512 -1.10236 -3.13141 3.13395 -1.07204 1.05856 1.01112 3.08832 -1.06427 -1.02432 1.05288 -3.09971 -1.04844 1.04078 3.13765 1.07921 -3.11475 -1.01788 3.10846 -1.08550 1.01137 -3.12284 -1.02583 1.00104 1.04345 3.14046 -1.11585 -1.00070 1.09631 3.12318 3.12450 -0.01718 -1.02337 2.11813 0.97250 -2.16918 -1.11319 3.13259 0.93760 3.05297 1.01557 -1.17943 1.04451 -0.99289 3.09530 0.00030 0.00019 -0.00033 -0.00035 0.00007 0.00005 0.00007 0.00007 0.00011 0.00003 0.00003 0.00002 0.00001 0.00014 0.00028 0.00000 -0.00001 -0.00004 0.00005 0.00007 0.00004 0.00003 0.00007 0.00005 0.00004 0.00016 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00004 0.00005 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00003 0.00006 -0.00004 -0.00002 -0.00001 -0.00002 -0.00003 0.00003 0.00006 -0.00003 0.00002 0.00005 -0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00006 0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00084 0.00033 -0.00021 -0.00028 -0.00015 -0.00016 -0.00012 -0.00012 -0.00020 -0.00015 -0.00015 -0.00018 -0.00017 -0.00010 -0.00012 -0.00010 -0.00010 -0.00034 -0.00008 -0.00007 -0.00013 -0.00013 -0.00012 -0.00018 -0.00016 -0.00016 0.00014 -0.00002 -0.00006 0.00002 0.00002 -0.00010 -0.00009 -0.00001 0.00001 -0.00001 0.00002 0.00009 0.00000 -0.00024 -0.00017 0.00002 0.00001 0.00035 0.00012 -0.00012 -0.00022 -0.00005 0.00003 0.00024 0.00006 -0.00010 0.00003 0.00029 -0.00011 -0.00019 0.00004 0.00002 -0.00006 0.00003 -0.00002 -0.00001 0.00026 0.00003 -0.00019 -0.00024 -0.00041 -0.00039 0.00034 0.00034 0.00029 0.00023 0.00034 0.00015 0.00055 -0.00067 0.00036 0.00044 0.00034 0.00047 0.00055 0.00044 0.00029 0.00037 0.00026 -0.00013 -0.00042 0.00007 -0.00021 -0.00049 -0.00001 -0.00011 -0.00039 0.00009 0.00009 0.00017 0.00013 0.00000 0.00008 0.00005 0.00012 0.00020 0.00016 0.00019 0.00053 0.00027 0.00025 0.00059 0.00033 0.00016 0.00051 0.00024 0.00036 -0.00091 0.00026 -0.00101 0.00053 -0.00074 -0.00014 0.00032 -0.00056 -0.00025 0.00020 -0.00068 -0.00014 0.00031 -0.00057 0.00098 0.00044 -0.00054 -0.00016 0.00037 0.00019 0.00030 0.00030 0.00046 0.00020 0.00019 0.00016 0.00015 0.00052 0.00090 0.00008 0.00005 -0.00006 0.00022 0.00026 0.00020 0.00020 0.00030 0.00026 0.00021 0.00051 0.00015 0.00012 0.00007 -0.00009 -0.00001 -0.00026 0.00009 0.00008 0.00009 -0.00007 -0.00014 -0.00006 -0.00013 0.00011 0.00003 -0.00016 -0.00016 0.00031 -0.00024 -0.00007 -0.00004 -0.00002 0.00019 0.00021 0.00013 -0.00010 0.00026 -0.00007 0.00004 -0.00031 0.00000 0.00006 0.00025 -0.00003 -0.00015 -0.00014 0.00014 -0.00021 0.00007 -0.00018 -0.00032 -0.00031 0.00023 0.00047 0.00001 0.00134 0.00154 0.00109 -0.00044 -0.00063 0.00023 0.00020 0.00018 0.00030 0.00027 0.00024 0.00009 0.00007 0.00004 0.00005 0.00001 0.00019 -0.00014 -0.00017 0.00000 0.00023 0.00020 0.00037 0.00062 0.00062 0.00064 0.00073 0.00073 0.00075 0.00054 0.00054 0.00056 0.00079 0.00072 0.00044 0.00104 0.00096 0.00068 0.00084 0.00076 0.00048 -0.00121 -0.00141 -0.00148 -0.00168 -0.00113 -0.00134 -0.00001 0.00037 -0.00022 0.00009 0.00046 -0.00012 0.00046 0.00084 0.00026 0.00183 0.00077 -0.00075 -0.00044 0.00022 0.00003 0.00018 0.00018 0.00026 0.00005 0.00004 -0.00001 -0.00003 0.00042 0.00078 -0.00002 -0.00006 -0.00039 0.00014 0.00019 0.00007 0.00007 0.00017 0.00008 0.00004 0.00035 0.00029 0.00010 0.00001 -0.00007 0.00001 -0.00037 0.00001 0.00006 0.00010 -0.00008 -0.00012 0.00003 -0.00013 -0.00013 -0.00014 -0.00013 -0.00015 0.00066 -0.00012 -0.00019 -0.00026 -0.00007 0.00022 0.00045 0.00019 -0.00020 0.00029 0.00022 -0.00006 -0.00049 0.00004 0.00008 0.00019 0.00000 -0.00018 -0.00015 0.00037 -0.00022 -0.00016 -0.00041 -0.00073 -0.00070 0.00055 0.00080 0.00028 0.00157 0.00188 0.00124 0.00011 -0.00131 0.00060 0.00065 0.00052 0.00077 0.00082 0.00069 0.00038 0.00043 0.00030 -0.00008 -0.00040 0.00025 -0.00035 -0.00066 -0.00001 0.00012 -0.00019 0.00046 0.00070 0.00078 0.00077 0.00073 0.00081 0.00080 0.00066 0.00074 0.00073 0.00098 0.00125 0.00071 0.00129 0.00155 0.00101 0.00100 0.00127 0.00073 -0.00086 -0.00233 -0.00122 -0.00269 -0.00061 -0.00208 -0.00015 0.00069 -0.00079 -0.00017 0.00067 -0.00081 0.00032 0.00116 -0.00031 3.59324 2.82699 2.63753 2.36883 2.92454 2.88816 2.09179 2.09195 2.91726 2.09556 2.09554 2.09012 2.09002 2.90854 2.87196 2.09109 2.09285 2.88416 2.09596 2.08669 2.09017 2.09009 2.08830 2.07871 2.08146 2.02819 1.95041 1.91614 1.91655 1.90550 1.90771 1.86552 1.96045 1.91147 1.91048 1.91104 1.91091 1.85658 1.86900 1.89286 1.89216 1.96155 1.95988 1.88628 1.95810 1.92724 1.94291 1.89510 1.89076 1.84557 1.98061 1.91174 1.91847 1.87666 1.92105 1.85031 1.93754 1.93705 1.94318 1.87919 1.88207 1.88220 2.14973 1.92753 2.20592 1.93981 1.82447 1.82789 1.95945 1.97374 1.92833 -3.12699 1.03546 -1.00864 -0.00931 3.13078 -3.13766 1.01810 -1.01109 -1.02072 3.13504 1.10585 1.02550 -1.10193 -3.13111 3.13386 -1.07244 1.05881 1.01077 3.08765 -1.06428 -1.02420 1.05268 -3.09925 -1.04774 1.04157 3.13843 1.07994 -3.11394 -1.01708 3.10912 -1.08476 1.01210 -3.12185 -1.02458 1.00175 1.04474 -3.14118 -1.11485 -0.99969 1.09758 3.12391 3.12364 -0.01951 -1.02459 2.11544 0.97189 -2.17126 -1.11334 3.13328 0.93681 3.05280 1.01623 -1.18023 1.04484 -0.99173 3.09499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000067 0.003511 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.157603e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 11 11 11 6 10 10 5 6 12 13 9 14 15 16 17 8 10 18 19 11 20 21 22 23 24 25 26 1.9005 1.4956 1.3961 1.2538 1.5475 1.5283 1.1068 1.1069 1.5436 1.1089 1.1089 1.1061 1.106 1.5389 1.5194 1.1066 1.1075 1.5264 1.1091 1.1041 1.106 1.106 1.105 1.1 1.1014 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0003|-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 = 0.0001|-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 A41 A42 A43 A44 A45 A46 6 5 5 5 6 6 12 4 4 4 9 9 14 2 2 2 4 4 16 8 8 8 10 10 18 7 7 7 11 11 20 5 5 5 22 22 23 2 2 3 1 1 1 8 8 25 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 6 12 13 12 13 13 9 14 15 14 15 15 4 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 3 7 7 8 25 26 25 26 26 116.1868 111.734 109.7815 109.8099 109.181 109.3033 106.9074 112.3252 109.5159 109.4569 109.4986 109.4943 106.3726 107.0932 108.4604 108.4206 112.3963 112.3019 108.038 112.1975 110.4333 111.3353 108.5852 108.3196 105.7176 113.4698 109.546 109.9034 107.5124 110.0719 106.043 111.0109 110.9803 111.3252 107.6696 107.8447 107.851 123.1491 110.4518 126.399 111.1662 104.5761 104.7704 112.237 113.0409 110.4692 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 10 6 6 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 10 10 10 18 18 18 19 19 19 8 8 18 18 19 19 7 7 7 20 20 20 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 16 17 3 7 9 14 15 9 14 15 9 14 15 2 16 17 2 16 17 2 16 17 22 23 24 22 23 24 22 23 24 11 20 21 11 20 21 11 20 21 2 3 2 3 2 3 1 25 26 1 25 26 1 25 -179.2531 59.22 -57.8616 -0.5398 179.4552 -179.809 58.2956 -57.9607 -58.5271 179.5776 63.3212 58.7349 -63.1605 -179.4168 179.562 -61.4234 60.6508 57.9328 176.9475 -60.9784 -58.6893 60.3253 -177.6006 -60.0712 59.6325 179.7743 61.834 -178.4623 -58.3205 178.1018 -62.1945 57.9473 -178.9254 -58.7758 57.3554 59.7855 -180.065 -63.9338 -57.3357 62.8138 178.9451 179.0207 -0.9845 -58.6348 121.3601 55.7203 -124.2848 -63.7811 179.4841 53.7204 174.9224 58.1876 -67.5761 59.8462 -56.8886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 0 163.5374 AuxInfo=1/0/N:9,5,4,8,7,11,6,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;;s7;s5;s2s3s7;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.330057 0.000000 5.199719 2.307041 0.000000 7.566647 2.402710 4.213179 0.000000 8.994973 3.765639 5.148979 1.526008 0.000000 6.673025 1.431281 2.716176 1.522111 2.522123 0.000000 3.203202 2.343141 2.432864 4.727863 6.106636 3.677324 0.000000 2.743219 3.705117 2.819831 6.104941 7.391556 4.883659 1.529851 0.000000 10.000704 4.920413 6.571696 2.518053 1.520220 3.872849 7.239055 8.621222 0.000000 4.574609 1.366373 1.223178 3.668140 4.882688 2.366270 1.512358 2.520072 6.163952 0.000000 1.778593 4.894559 4.336896 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-0.07525 -0.21336 -0.39527 -1.26829 -0.43956 -0.29819 -0.55026 -0.40676 -0.52134 0.76022 0.34005 0.04314 -0.75155 -0.69961 0.03636 0.57594 -2.32426 0.20820 -0.16542 0.00250 0.46146 -0.18396 0.10867 0.19077 -0.05455 0.06183 0.32677 -0.00019 -0.15596 0.20123 -0.05722 -0.01621 -0.00876 -0.03085 -0.04696 -0.12243 -0.01467 -0.11385 0.00985 0.00389 -0.00124 -0.01488 -0.01554 -0.00082 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S 0.74381 1.22408 0.97350 1.01241 1.07935 0.92146 1.80267 1.79113 1.79510 0.22753 0.22824 0.22801 0.91990 0.77609 0.82578 0.97524 0.70666 0.79119 1.13232 0.85931 0.94905 0.87836 0.99653 1.20280 1.25641 0.12089 0.38293 0.44762 1.13248 0.85920 0.97489 0.84178 1.31444 1.06602 1.01988 0.43621 0.21504 0.35889 1.17424 0.81421 0.72662 0.59958 0.86490 0.88917 0.93169 0.04892 0.13158 0.19699 1.17424 0.81430 0.72575 0.58767 0.86053 0.89475 0.92469 0.05399 0.13373 0.18388 1.17433 0.81417 0.74766 0.59618 0.74304 0.90763 0.97020 0.00756 0.11238 0.20073 1.17419 0.81415 0.72598 0.63480 0.85723 0.91369 0.93918 0.06982 0.15957 0.20550 1.17425 0.81428 0.72544 0.58426 0.84392 0.89229 0.94397 0.01439 0.11144 0.23656 1.17421 0.81435 0.72676 0.67103 0.89903 0.90150 0.92376 0.17501 0.18251 0.22363 1.17457 0.81397 0.80671 0.21260 0.87003 0.85822 0.74067 0.04576 0.08411 0.15670 1.17432 0.81414 0.72772 0.77865 0.94586 0.82438 0.87907 0.19143 0.13576 0.17283 0.51628 0.27261 0.51618 0.27611 0.51861 0.28184 0.51861 0.27944 0.51796 0.26457 0.51781 0.26271 0.50864 0.23050 0.51156 0.25293 0.51344 0.26005 0.51286 0.24198 0.51519 0.27125 0.51513 0.27082 0.51565 0.26357 0.51519 0.20758 0.51484 0.22944 1.5554 0.0384 1.5865 2.2221 -70.1249 -82.6755 -72.4687 -4.9268 -6.4923 1.2387 4.9648 -7.5858 2.6210 -4.9268 -6.4923 1.2387 94.5737 27.3785 10.7886 35.7249 52.0581 26.4112 22.4811 11.4586 6.1655 3.4391 -5472.9451 -530.9877 -164.3317 -271.6757 -161.3104 -123.1134 -2.2253 -50.3332 -20.2072 -1036.5568 -919.4587 -107.4304 -18.5012 -17.8650 -37.6268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:9,5,4,8,7,11,6,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;;s7;s5;s2s3s7;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.467017 0.000000 5.335669 2.331386 0.000000 7.725831 2.432331 4.251111 0.000000 9.178360 3.830920 5.229073 1.547481 0.000000 6.863534 1.495576 2.757260 1.528334 2.545990 0.000000 3.302546 2.395829 2.478139 4.811293 6.224711 3.786996 0.000000 2.834934 3.764232 2.875043 6.193113 7.517847 4.992753 1.538914 0.000000 10.181951 4.999390 6.670524 2.567522 1.543605 3.923971 7.368699 8.760350 0.000000 4.673285 1.396116 1.253762 3.731186 4.989524 2.455351 1.519365 2.538396 6.282955 0.000000 1.900496 4.958183 4.393895 7.371564 8.784529 6.316123 2.563078 1.526438 9.923243 3.909113 0.000000 7.432056 2.643067 4.637465 1.106832 2.186120 2.161585 4.846685 6.283725 2.804100 3.964844 7.354328 0.000000 7.813653 2.651320 4.649257 1.106916 2.186548 2.163223 4.866439 6.298327 2.806217 3.979113 7.365760 1.778472 0.000000 9.601751 4.143494 5.237405 2.184231 1.108894 2.778112 6.475594 7.673768 2.180604 5.160716 8.995145 3.099987 2.540122 0.000000 9.292253 4.136175 5.224060 2.183462 1.108886 2.774532 6.458523 7.659260 2.180543 5.147227 8.983431 2.539838 3.099762 1.775528 0.000000 7.353852 2.123133 2.708514 2.201657 2.840815 1.106053 4.116416 5.151066 4.275466 2.717720 6.532161 3.102496 2.538037 2.618948 3.165830 0.000000 6.955783 2.122587 2.696247 2.200453 2.833261 1.106009 4.104143 5.143844 4.267793 2.707275 6.530345 2.538892 3.103065 3.160237 2.606604 1.790027 0.000000 2.855384 2.636668 3.172352 4.875485 6.331899 4.051777 1.106566 2.186726 7.360773 2.145846 2.826891 4.656885 5.006316 6.761031 6.504910 4.632825 4.261765 0.000000 3.695839 2.610514 3.184167 4.854737 6.319849 4.036988 1.107517 2.198873 7.345961 2.143101 2.822573 4.957391 4.655730 6.517029 6.733515 4.268979 4.608831 1.764957 0.000000 3.804989 4.060125 2.815377 6.417638 7.654525 5.133165 2.177223 1.109059 8.957425 2.777973 2.139827 6.689683 6.459380 7.649758 7.842228 5.050275 5.353282 3.099679 2.553604 0.000000 3.014355 4.066563 2.788898 6.420068 7.649250 5.130715 2.178133 1.104127 8.955073 2.770444 2.169320 6.457629 6.705164 7.843260 7.630355 5.347299 5.041617 2.549927 3.107346 1.768031 0.000000 10.299345 5.155659 6.973674 2.833928 2.197791 4.251274 7.454119 8.884213 1.106029 6.479525 9.969666 3.167926 2.620726 2.545051 3.106962 4.493736 4.830740 7.497389 7.265771 9.035376 9.209474 0.000000 10.005216 5.146091 6.961293 2.829989 2.197377 4.246481 7.435230 8.867989 1.105995 6.465495 9.954933 2.614106 3.165117 3.106775 2.546863 4.833211 4.484349 7.261530 7.457388 9.196593 9.024509 1.785808 0.000000 11.192307 5.947173 7.426050 3.531725 2.200972 4.740695 8.337814 9.682268 1.104987 7.168310 10.900136 3.819078 3.822661 2.526648 2.524221 4.968110 4.957353 8.362749 8.352752 9.832669 9.825677 1.786986 1.787031 0.000000 2.423637 5.891922 4.987981 8.322521 9.688313 7.176560 3.526290 2.193344 10.886685 4.726729 1.099966 8.343807 8.351597 9.847785 9.838669 7.315940 7.317811 3.840237 3.837824 2.490409 2.519637 10.959535 10.947411 11.835979 0.000000 2.427427 5.109695 4.881081 7.448518 8.906476 6.522315 2.816700 2.204370 9.956492 4.237012 1.101440 7.464531 7.278577 9.087756 9.234948 6.693479 6.907653 3.140966 2.626943 2.564757 3.108364 9.880980 10.012936 10.965036 1.808441 0.000000 2.4140941 0.2371557 0.2221214 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= 141 141 141 141 141 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 24585 LenC2= 4394 LenP2D= 14321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.65D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 141 141 141 141 141 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -923.382925174788 -923.382569051376 0.000356123412 -923.572277882683 -0.189708831307 -923.379625973302 0.192651909380 -923.649772116315 -0.270146143012 -923.673755541149 -0.023983424834 -923.674152558453 -0.000397017304 -923.674195177751 -0.000042619298 -923.674200558649 -0.000005380898 -923.674180506298 0.000020052350 -923.674180647603 -0.000000141305 -923.674180631963 0.000000015640 -923.674180664023 -0.000000032061 -923.674180670131 -0.000000006108 -923.674180670352 -0.000000000221 -923.674180670358 -0.000000000006 -923.674180670369 -0.000000000011 -923.674180670 17 9.208263119034e+02 -3.533507423221e+03 1.009908318786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.11958206e-01 1.51105385e-02 6.24185813e-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 25 26 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006160051 -0.032597167 -0.025818920 -0.004889056 -0.017172287 0.005628743 0.007417458 0.041622392 -0.013088234 -0.006588963 -0.000645009 0.000864908 -0.001479894 -0.001064052 0.000614040 0.027763521 0.004522544 -0.003506874 -0.003552409 0.007518654 -0.000400107 -0.000538840 -0.001451974 -0.004054248 0.005624890 -0.000158676 -0.000634874 -0.026197167 -0.032097519 0.012317587 0.004897838 0.029546386 0.023299188 -0.000518600 -0.004787214 -0.004991510 0.000263537 -0.001253663 0.006860843 0.000023138 0.007322024 0.003471333 -0.000237881 0.003893633 -0.007067978 0.000609893 0.007659953 0.001548111 -0.000039322 0.005535645 -0.005539693 -0.001375065 -0.008186540 -0.000657386 0.002070738 -0.006939639 0.004637372 -0.000811048 0.005014621 0.004112299 -0.000092281 0.002443165 -0.004395115 0.000449250 -0.002988836 0.006501497 0.000096534 -0.006283214 -0.003401807 0.007544598 0.000942591 -0.000689085 -0.004283046 0.002610654 -0.000906633 0.000002230 -0.003006471 0.005296543 0.041622392 0.010826167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.684160309281 -923.685702091194 -0.001541781914 -923.685682438171 0.000019653023 -923.685717256710 -0.000034818539 -923.685718427319 -0.000001170609 -923.685672691639 0.000045735680 -923.685672642550 0.000000049089 -923.685672787562 -0.000000145012 -923.685672861331 -0.000000073769 -923.685672895058 -0.000000033727 -923.685672896493 -0.000000001435 -923.685672896495 -0.000000000002 -923.685672896497 -0.000000000003 -923.685672896 13 9.200643646595e+02 -3.506839249314e+03 9.971448918699e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -100.683760 -18.804056 -18.761317 -10.028980 -9.959865 -9.953462 -9.918550 -9.916056 -9.901264 -9.900252 -9.887279 -9.162471 -6.988024 -6.974789 -6.974487 -1.006194 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0.50887 0.24122 0.51067 0.27745 0.51063 0.27678 0.51110 0.26989 0.51159 0.21549 0.51092 0.23423 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 25 26 Cl O O C C C C C C C C H H H H H H H H H H H H H H H -0.085247 -0.263018 -0.244586 -0.367685 -0.346071 -0.264908 -0.481439 -0.332335 -0.686171 0.255272 -0.587558 0.208715 0.207150 0.196663 0.197281 0.221761 0.223287 0.264440 0.236963 0.226339 0.249903 0.211881 0.212584 0.219013 0.272922 0.254845 0.00000 6.48187394e-01 9.18125988e-02 7.10700531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6475 0.2334 1.8064 2.4560 -69.8926 -82.9584 -72.8288 -6.1153 -7.5373 0.9346 5.3340 -7.7318 2.3978 -6.1153 -7.5373 0.9346 106.6630 29.0219 12.4912 39.1035 58.4587 32.1460 23.5967 11.8087 7.0866 4.2933 -5676.0038 -558.5735 -172.6585 -328.4147 -194.9191 -138.6973 -6.7912 -61.8459 -25.8501 -1081.4039 -955.6465 -112.9315 -25.8327 -22.8686 -41.6887 0 -923.6856729 6.097E-9 1.246E-4 3.965662,-5.7483924,1.7827304,-4.5465435,-5.6037646,0.6948499 C01 [X(C8H15Cl1O2)] 0.6481874 0.0918126 0.7107005 @ -0.000044865 -0.000224454 -0.000194939 -0.000450062 0.000158268 -0.000016725 -0.000041950 -0.000346391 0.000050092 0.000023385 0.000110713 -0.000043539 -0.000044336 0.000038521 -0.000001760 0.000088027 0.000092574 -0.000062552 -0.000054213 -0.000291895 0.000078016 -0.000148480 -0.000101311 0.000019921 -0.000010981 -0.000027442 -0.000004163 0.000516126 0.000336369 0.000005532 0.000165533 0.000322730 0.000190527 -0.000024333 -0.000073047 -0.000018089 -0.000012498 -0.000055927 0.000058001 0.000015947 0.000020038 0.000021194 0.000011181 0.000004980 -0.000024389 0.000027167 -0.000021644 0.000059088 0.000017058 -0.000031334 -0.000022161 -0.000018603 0.000030024 -0.000046389 -0.000021738 0.000028175 -0.000003776 0.000028496 0.000057243 0.000002144 -0.000028543 0.000069056 -0.000049717 0.000011086 -0.000020934 0.000030418 0.000014912 -0.000027359 -0.000028761 0.000075675 -0.000001659 0.000000616 -0.000057698 0.000001123 -0.000018035 -0.000036294 -0.000046418 0.000019447 163.5374 AuxInfo=1/0/N:9,5,4,8,7,11,6,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;;s7;s5;s2s3s7;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000137840 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:9,5,4,8,7,11,6,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;;s7;s5;s2s3s7;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12290.inp" -scrdir="/scratch/" chk=000137840-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000137840 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 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000522 0.000137 0.116364 0.032356 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.165203e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 665.9443104510 148 336 148 48 48 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 26 26 26 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 0 0 163.5374 AuxInfo=1/0/N:9,5,4,8,7,11,6,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;;s7;s5;s2s3s7;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.467016 0.000000 5.335669 2.331387 0.000000 7.725831 2.432331 4.251111 0.000000 9.178359 3.830920 5.229073 1.547481 0.000000 6.863534 1.495576 2.757261 1.528334 2.545989 0.000000 3.302546 2.395829 2.478139 4.811293 6.224711 3.786996 0.000000 2.834934 3.764233 2.875043 6.193113 7.517847 4.992753 1.538915 0.000000 10.181950 4.999390 6.670524 2.567522 1.543605 3.923970 7.368698 8.760350 0.000000 4.673285 1.396116 1.253762 3.731186 4.989523 2.455351 1.519366 2.538396 6.282955 0.000000 1.900496 4.958184 4.393896 7.371564 8.784529 6.316124 2.563079 1.526439 9.923243 3.909114 0.000000 7.432055 2.643067 4.637465 1.106832 2.186119 2.161584 4.846684 6.283725 2.804100 3.964844 7.354328 0.000000 7.813653 2.651320 4.649257 1.106915 2.186547 2.163223 4.866440 6.298327 2.806216 3.979113 7.365761 1.778471 0.000000 9.601751 4.143494 5.237405 2.184230 1.108895 2.778111 6.475593 7.673768 2.180604 5.160715 8.995145 3.099986 2.540121 0.000000 9.292253 4.136175 5.224061 2.183462 1.108886 2.774532 6.458523 7.659260 2.180543 5.147227 8.983431 2.539839 3.099762 1.775529 0.000000 7.353852 2.123134 2.708514 2.201658 2.840815 1.106054 4.116416 5.151067 4.275466 2.717720 6.532162 3.102496 2.538037 2.618948 3.165831 0.000000 6.955783 2.122587 2.696247 2.200453 2.833261 1.106009 4.104143 5.143844 4.267793 2.707274 6.530346 2.538892 3.103065 3.160237 2.606605 1.790027 0.000000 2.855383 2.636667 3.172352 4.875485 6.331898 4.051777 1.106566 2.186727 7.360773 2.145846 2.826891 4.656884 5.006316 6.761031 6.504910 4.632825 4.261765 0.000000 3.695839 2.610514 3.184167 4.854737 6.319849 4.036988 1.107518 2.198873 7.345960 2.143102 2.822574 4.957391 4.655730 6.517028 6.733516 4.268979 4.608831 1.764957 0.000000 3.804989 4.060125 2.815377 6.417638 7.654524 5.133165 2.177223 1.109058 8.957424 2.777972 2.139828 6.689682 6.459380 7.649757 7.842228 5.050274 5.353281 3.099679 2.553605 0.000000 3.014355 4.066563 2.788898 6.420068 7.649250 5.130715 2.178132 1.104127 8.955073 2.770444 2.169321 6.457629 6.705164 7.843259 7.630355 5.347299 5.041616 2.549927 3.107346 1.768031 0.000000 10.299344 5.155659 6.973674 2.833928 2.197792 4.251273 7.454118 8.884213 1.106029 6.479525 9.969666 3.167925 2.620725 2.545051 3.106962 4.493736 4.830740 7.497388 7.265771 9.035376 9.209473 0.000000 10.005215 5.146090 6.961292 2.829988 2.197377 4.246480 7.435230 8.867989 1.105995 6.465495 9.954933 2.614106 3.165117 3.106775 2.546862 4.833211 4.484349 7.261529 7.457388 9.196593 9.024508 1.785809 0.000000 11.192307 5.947173 7.426050 3.531725 2.200972 4.740695 8.337814 9.682269 1.104988 7.168309 10.900137 3.819079 3.822661 2.526648 2.524220 4.968110 4.957354 8.362749 8.352752 9.832669 9.825677 1.786987 1.787031 0.000000 2.423637 5.891923 4.987981 8.322521 9.688313 7.176561 3.526290 2.193345 10.886685 4.726730 1.099966 8.343807 8.351598 9.847785 9.838670 7.315940 7.317811 3.840238 3.837825 2.490410 2.519637 10.959535 10.947411 11.835979 0.000000 2.427427 5.109695 4.881081 7.448518 8.906476 6.522316 2.816700 2.204371 9.956492 4.237013 1.101439 7.464531 7.278577 9.087756 9.234949 6.693480 6.907653 3.140967 2.626943 2.564758 3.108364 9.880979 10.012936 10.965036 1.808441 0.000000 C8H15ClO2 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 0 0 163.5374 AuxInfo=1/0/N:9,5,4,8,7,11,6,10,1,3,2/CRV:8.3,10.1/rA:26ClOO1CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;;s7;s5;s2s3s7;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4140939 0.2371557 0.2221215 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= 5050 NPrTT= 24585 LenC2= 4394 LenP2D= 14321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.65D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 140 141 141 141 141 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -923.406494887002 -923.369848736183 0.036646150819 -923.566717496758 -0.196868760575 -923.372225882923 0.194491613836 -923.663531013982 -0.291305131060 -923.685142165517 -0.021611151535 -923.685611969086 -0.000469803569 -923.685686306322 -0.000074337237 -923.685695922324 -0.000009616002 -923.685698415283 -0.000002492959 -923.685698458571 -0.000000043288 -923.685698493953 -0.000000035382 -923.685698540842 -0.000000046889 -923.685698548267 -0.000000007425 -923.685698548777 -0.000000000510 -923.685698548806 -0.000000000029 -923.685698548792 0.000000000014 -923.685698549 17 9.200643731625e+02 -3.506839274888e+03 9.971448927255e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453454. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.93D-15 1.23D-09 XBig12= 1.16D+02 4.30D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 4.25D+01 1.43D+00. 78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 1.75D-01 5.63D-02. 78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 8.81D-05 9.06D-04. 36 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 7.28D-09 8.91D-06. 3 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 3.61D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 351 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.570 -0.794 97.580 0.268 1.945 79.868 154.754 1.685 180.798 3.900 0.782 136.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT675.800S 2017-07-11T20:18:14.000+02:00 -100.68376 -18.80405 -18.76132 -10.02898 -9.95987 -9.95346 -9.91855 -9.91605 -9.90127 -9.90026 -9.88728 -9.16247 -6.98802 -6.97479 -6.97449 -1.00619 -0.92920 -0.77488 -0.73380 -0.71685 -0.67232 -0.63954 -0.58378 -0.54597 -0.52774 -0.50052 -0.45312 -0.44851 -0.43387 -0.41483 -0.40226 -0.39584 -0.38470 -0.37449 -0.36063 -0.35174 -0.34249 -0.32667 -0.31883 -0.31031 -0.30634 -0.29945 -0.29613 -0.28826 -0.25620 -0.25240 -0.24962 -0.22799 -0.04602 -0.02762 0.04807 0.08120 0.08412 0.08750 0.10428 0.11509 0.12544 0.13456 0.14289 0.14380 0.14738 0.15596 0.15998 0.17301 0.17620 0.18274 0.18502 0.19353 0.20267 0.22160 0.22532 0.23219 0.23494 0.24870 0.25658 0.26701 0.27149 0.27707 0.28016 0.29864 0.29907 0.31384 0.31985 0.32937 0.34344 0.35601 0.36645 0.38150 0.39579 0.41679 0.43170 0.45294 0.47433 0.48791 0.49499 0.50151 0.51827 0.59193 0.60887 0.65198 0.67695 0.70800 0.71928 0.74826 0.78957 0.83157 0.84122 0.84526 0.85204 0.91611 0.92428 0.93701 0.95619 0.96773 0.98646 1.01677 1.01804 1.05066 1.07081 1.07758 1.09490 1.09762 1.11100 1.12672 1.14937 1.17384 1.18665 1.22958 1.25328 1.39810 1.41064 1.64647 1.73869 5.90528 5.91686 5.93336 8.65524 22.38589 22.47806 22.50280 22.56805 22.60409 22.63052 22.65152 22.65726 41.50739 41.54111 217.52706 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 25 26 Cl O O C C C C C C C C H H H H H H H H H H H H H H H -0.085261 -0.263018 -0.244586 -0.367798 -0.346127 -0.264839 -0.481567 -0.332176 -0.686095 0.255302 -0.587560 0.208741 0.207170 0.196673 0.197290 0.221764 0.223279 0.264459 0.236984 0.226297 0.249867 0.211866 0.212574 0.219001 0.272916 0.254844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.085261 -0.263018 -0.244586 0.048114 0.047836 0.180204 0.019875 0.143988 -0.042653 0.255302 -0.059801 0.00000 6.68021015e-01 1.28082464e-01 6.86260455e-01 1.29570056e+02 -7.93695348e-01 9.75803123e+01 2.67932486e-01 1.94492211e+00 7.98684171e+01 -19.2092 -4.7075 -0.0017 -0.0014 0.0002 1.2795 8.2725 31.2423 44.9049 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 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|A|A|A|A|A|A -16.2794 31.0985 44.8626 56.4119 77.2300 105.4233 110.6376 161.6715 175.7761 220.1752 231.9165 251.6491 280.6561 402.6309 409.8896 474.2615 549.6675 594.0090 679.2659 739.2919 774.0577 796.1297 850.2879 865.5844 910.4979 931.1956 944.7795 981.7197 1032.2524 1041.6671 1082.1227 1097.2987 1124.9735 1128.5478 1144.1404 1147.0644 1192.3974 1212.1521 1261.8868 1270.7275 1273.0079 1287.5949 1294.7361 1305.5063 1344.3143 1368.4014 1379.1721 1392.1064 1440.5588 1451.4427 1452.9171 1468.8025 1472.5838 1477.8333 1480.5739 1490.7576 1636.2120 2970.5850 2976.7441 2990.5311 2992.4302 2997.0461 3001.1557 3014.1410 3044.3455 3045.0119 3050.3802 3069.9790 3073.7271 3077.7211 3078.9306 3133.5910 3.7184 6.3583 2.6084 3.4555 2.3519 2.2384 3.3885 3.4686 2.4716 2.6921 1.1793 5.0635 3.4231 3.6620 2.9765 4.6603 2.6219 4.2150 5.0319 1.0693 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