Gaussian 09 GINC-KIMIK2064 CBGUSER 000020620 EM64L-G09RevD.01 25-Apr-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:11,9,8,7,6,10,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s7s8;s2s3;s10;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12333.inp" -scrdir="/scratch/" chk=000020620.chk nprocshared=4 mem=3GB #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 000020620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 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 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 5 6 6 7 7 8 8 9 10 11 11 11 5 4 10 10 5 6 7 8 12 9 13 9 14 15 11 16 17 18 1.7251 1.3632 1.4037 1.2239 1.3949 1.3949 1.3949 1.3949 1.0867 1.3948 1.0871 1.3948 1.086 1.0861 1.4999 1.0927 1.0937 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 5 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 10 10 10 16 16 17 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 5 6 6 4 7 7 8 12 12 9 13 13 9 14 14 8 15 15 3 11 11 16 17 18 17 18 18 114.0415 121.247 118.7575 119.9955 120.9893 119.0169 119.9937 120.0027 120.4417 119.5556 120.0114 120.8815 119.1071 120.0034 119.9978 119.9989 119.9934 120.0129 119.9938 125.8369 109.9556 124.2075 109.71 109.382 109.7333 108.635 110.6754 108.6758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 2 2 6 6 2 2 5 5 1 1 4 4 4 4 12 12 5 5 13 13 6 6 14 14 2 2 2 3 3 3 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 4 4 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 5 6 3 11 1 7 1 7 8 12 8 12 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 15 16 17 18 16 17 18 -90.0354 89.9948 -0.1023 -179.9941 0.1457 -179.9675 -179.8849 0.002 179.967 0.0235 -0.0032 -179.9467 179.8922 -0.0843 0.0031 -179.9734 -0.0007 179.9996 179.9433 -0.0564 -0.007 -179.9881 179.9699 -0.0111 0.0058 179.9869 -179.9945 -0.0135 -60.6038 -179.672 61.196 119.5022 0.4341 -118.6979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3360 LenP2D= 11684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.86D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00551 0.01805 0.02116 0.02152 0.02156 0.02158 0.02159 0.02180 0.02206 0.02358 0.02847 0.04651 0.07159 0.07286 0.13334 0.15663 0.15993 0.15999 0.16003 0.16054 0.16580 0.17194 0.21058 0.22014 0.22905 0.24883 0.24911 0.26255 0.27215 0.30390 0.32542 0.34363 0.34482 0.34542 0.34854 0.35150 0.35270 0.35300 0.35449 0.42353 0.42510 0.46256 0.46562 0.47365 0.48408 0.54080 0.89347 RFO step: Lambda=-3.12794452D-08. 1 2 3 0.00175461 0.00000216 0.00000000 0.00000177 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.43257 2.68812 2.70942 2.34388 2.66931 2.66351 2.66030 2.66796 2.06793 2.67169 2.06716 2.67193 2.06852 2.06866 2.85073 2.08790 2.07749 2.08273 2.07116 2.11582 2.07479 2.09035 2.09147 2.08407 2.10759 2.09268 2.06919 2.12131 2.08242 2.08990 2.11087 2.09516 2.08922 2.09880 2.09816 2.08401 2.10102 2.14563 1.90062 2.23693 1.90419 1.91715 1.93131 1.90688 1.87483 1.92873 -1.34474 1.86856 -0.11098 3.02663 0.05357 -3.07651 3.12282 -0.00726 3.07426 -0.06630 0.00331 -3.13725 -3.12502 0.01356 0.00511 -3.13950 0.00267 3.14158 -3.13998 -0.00108 0.00094 3.14112 -3.13760 0.00257 -0.00482 3.13820 3.13948 -0.00068 -1.27253 2.92084 0.78659 1.86482 -0.22501 -2.35925 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00021 0.00020 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00005 0.00006 0.00004 -0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00356 -0.00368 0.00043 0.00040 0.00016 0.00005 0.00029 0.00018 0.00002 0.00002 -0.00009 -0.00008 -0.00025 -0.00017 -0.00013 -0.00006 -0.00004 -0.00002 -0.00005 -0.00003 0.00001 0.00006 -0.00007 -0.00002 0.00008 0.00002 0.00006 0.00000 0.00057 0.00051 0.00059 0.00054 0.00048 0.00055 -0.00009 -0.00009 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00009 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00007 0.00005 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00008 -0.00015 0.00007 0.00005 0.00004 0.00002 -0.00003 -0.00005 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00004 -0.00004 -0.00003 -0.00003 0.00007 0.00006 0.00002 0.00002 -0.00034 -0.00030 -0.00037 -0.00042 -0.00038 -0.00044 -0.00006 -0.00007 0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00021 0.00021 0.00000 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00006 0.00008 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00359 -0.00367 0.00036 0.00025 0.00024 0.00011 0.00033 0.00020 -0.00001 -0.00003 -0.00009 -0.00010 -0.00027 -0.00020 -0.00013 -0.00007 -0.00008 -0.00002 -0.00007 -0.00001 -0.00004 0.00002 -0.00011 -0.00004 0.00015 0.00008 0.00008 0.00002 0.00023 0.00021 0.00022 0.00012 0.00010 0.00011 3.43251 2.68805 2.70945 2.34389 2.66932 2.66353 2.66032 2.66795 2.06794 2.67168 2.06717 2.67194 2.06852 2.06866 2.85072 2.08790 2.07749 2.08273 2.07122 2.11562 2.07501 2.09035 2.09144 2.08412 2.10757 2.09269 2.06919 2.12131 2.08243 2.08987 2.11088 2.09515 2.08923 2.09880 2.09816 2.08400 2.10102 2.14560 1.90056 2.23701 1.90419 1.91716 1.93130 1.90689 1.87483 1.92873 -1.34833 1.86489 -0.11063 3.02688 0.05381 -3.07640 3.12315 -0.00706 3.07425 -0.06633 0.00322 -3.13736 -3.12529 0.01336 0.00497 -3.13957 0.00259 3.14156 -3.14005 -0.00108 0.00090 3.14114 -3.13771 0.00253 -0.00467 3.13829 3.13956 -0.00066 -1.27230 2.92105 0.78681 1.86494 -0.22490 -2.35914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.008617 0.001755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.336000e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 5 6 6 7 7 8 8 9 10 11 11 11 5 4 10 10 5 6 7 8 12 9 13 9 14 15 11 16 17 18 1.8164 1.4225 1.4338 1.2403 1.4125 1.4095 1.4078 1.4118 1.0943 1.4138 1.0939 1.4139 1.0946 1.0947 1.5085 1.1049 1.0994 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 4 2 2 5 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 10 10 10 16 16 17 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 5 6 6 4 7 7 8 12 12 9 13 13 9 14 14 8 15 15 3 11 11 16 17 18 17 18 18 118.6686 121.2278 118.8769 119.7681 119.8326 119.4083 120.7558 119.9016 118.5561 121.5423 119.3136 119.7423 120.9438 120.0438 119.7034 120.2527 120.2156 119.4048 120.3795 122.9353 108.8978 128.1665 109.1018 109.8446 110.6562 109.2564 107.42 110.5082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 4 4 2 2 6 6 2 2 5 5 1 1 4 4 4 4 12 12 5 5 13 13 6 6 14 14 2 2 2 3 3 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 4 4 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 5 6 3 11 1 7 1 7 8 12 8 12 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 15 16 17 18 16 17 -77.0479 107.0607 -6.3588 173.4132 3.0692 -176.271 178.9244 -0.4158 176.1423 -3.7988 0.1897 -179.7514 -179.0504 0.7769 0.2926 -179.8801 0.1532 179.9991 -179.9076 -0.0616 0.054 179.9726 -179.7712 0.1475 -0.2763 179.8059 179.8787 -0.0392 -72.9105 167.3516 45.0682 106.8461 -12.8918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.5374 AuxInfo=1/0/N:11,9,8,7,6,10,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s7s8;s2s3;s10;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.006657 0.000000 3.796191 2.340919 0.000000 2.720244 1.363214 2.687518 0.000000 1.725081 2.403542 3.329833 1.394934 0.000000 4.012869 2.373583 3.307051 1.394928 2.416037 0.000000 2.693726 3.670212 4.320427 2.416002 1.394913 2.789627 0.000000 4.514728 3.650726 4.302960 2.416097 2.789808 1.394903 2.415839 0.000000 3.994968 4.152903 4.730859 2.789906 2.416134 2.416016 1.394838 1.394825 0.000000 3.531644 1.403653 1.223924 2.321140 3.183679 3.151268 4.407486 4.384191 4.895873 0.000000 4.472157 2.378454 2.410772 3.626774 4.479612 4.438921 5.790487 5.759109 6.330956 1.499908 0.000000 4.879293 2.614163 3.490241 2.159387 3.403841 1.086741 3.876344 2.149941 3.397817 3.239565 4.313109 0.000000 2.848415 4.562652 5.095917 3.407034 2.164289 3.876616 1.087083 3.394914 2.145347 5.237840 6.577932 4.963294 0.000000 5.600725 4.525057 5.061199 3.400230 3.875823 2.154058 3.400013 1.086016 2.154000 5.192947 6.517345 2.473933 4.289292 0.000000 4.847938 5.238959 5.700048 3.875985 3.400402 3.400184 2.154212 2.153998 1.086079 5.950826 7.400855 4.293405 2.466910 2.480751 0.000000 4.159365 2.641457 3.105488 3.921492 4.542379 4.956394 5.922429 6.245631 6.653071 2.132902 1.092715 4.976783 6.599099 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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 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 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 0.74382 1.22404 0.97443 1.00981 1.08908 0.92262 1.79968 1.78654 1.80254 0.22711 0.22813 0.22734 0.88950 0.72303 0.92077 0.86507 0.59831 0.95285 1.13229 0.85934 0.94616 0.89272 1.01085 1.28867 1.16823 0.14274 0.46507 0.35262 1.13252 0.85914 0.97946 0.84372 1.31306 1.00217 1.07201 0.40746 0.36128 0.21695 1.17429 0.81394 0.77137 0.23662 0.78167 0.95732 0.85203 -0.04379 -0.21071 0.15386 1.17433 0.81390 0.74718 0.66031 0.92866 0.82144 0.86296 0.09863 -0.02047 0.24468 1.17435 0.81406 0.75580 0.51308 0.92359 0.92400 0.79005 0.07407 0.12624 0.22824 1.17435 0.81406 0.75463 0.50520 0.89599 0.94873 0.78794 0.01293 0.10963 0.20953 1.17437 0.81415 0.75678 0.50612 0.90939 0.94228 0.77543 0.01595 0.10541 0.20990 1.17438 0.81414 0.75676 0.51827 0.93572 0.91246 0.77793 0.15173 -0.03830 0.22405 1.17465 0.81402 0.81349 0.22240 0.88905 0.72038 0.83363 0.07157 0.15024 0.07531 1.17413 0.81430 0.72894 0.70523 0.86700 0.94554 0.95230 0.14209 0.21184 0.21124 0.51503 0.23393 0.51493 0.22769 0.51903 0.24212 0.51886 0.24096 0.50654 0.23805 0.50768 0.24240 0.50732 0.24536 -0.4887 -1.2281 1.2738 1.8357 -55.6825 -66.2958 -77.5286 0.3070 5.2154 -2.5881 10.8198 0.2065 -11.0263 0.3070 5.2154 -2.5881 3.3814 -59.6384 1.4583 -6.6305 -17.2031 -2.7736 -5.9277 -13.0391 0.8927 -0.9910 -1373.7559 -771.5792 -211.8884 0.0849 27.4897 13.8693 -10.9995 -6.0086 -3.8565 -365.6309 -318.1974 -171.2597 -7.3645 3.8602 -0.9554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:11,9,8,7,6,10,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s7s8;s2s3;s10;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.075602 0.000000 3.542513 2.351136 0.000000 2.801341 1.422491 2.801082 0.000000 1.816439 2.470258 3.328311 1.412537 0.000000 4.114708 2.438564 3.652003 1.409470 2.441070 0.000000 2.791510 3.757193 4.444721 2.451707 1.407771 2.832280 0.000000 4.630916 3.732682 4.692663 2.442101 2.814598 1.411825 2.451536 0.000000 4.108018 4.243152 5.020408 2.822364 2.435056 2.447712 1.413796 1.413926 0.000000 3.389550 1.433765 1.240330 2.456838 3.231258 3.436073 4.537358 4.684993 5.130149 0.000000 4.291202 2.394246 2.475193 3.730788 4.498867 4.680400 5.873672 6.014334 6.515102 1.508539 0.000000 4.959607 2.635925 3.871959 2.158397 3.423691 1.094301 3.926314 2.192526 3.449446 3.539370 4.591255 0.000000 2.911968 4.636531 5.143341 3.438786 2.169415 3.926107 1.093893 3.448215 2.187665 5.308961 6.597905 5.020033 0.000000 5.725501 4.608984 5.527095 3.432081 3.909206 2.173234 3.444244 1.094611 2.181024 5.539843 6.828264 2.526742 4.356107 0.000000 4.963291 5.337705 6.017563 3.917039 3.424865 3.441818 2.171841 2.182443 1.094687 6.202050 7.602122 4.361050 2.513787 2.519018 0.000000 3.942067 2.747267 3.095569 4.038121 4.542633 5.177261 5.949541 6.448780 6.772514 2.141800 1.104871 5.242773 6.547141 7.347891 7.848895 0.000000 5.016657 3.339299 2.658434 4.575498 5.301310 5.461570 6.640140 6.770240 7.275852 2.147151 1.099360 5.322421 7.331834 7.549097 8.344328 1.797361 0.000000 4.974504 2.550527 3.246050 3.953359 4.941890 4.682051 6.284025 6.080502 6.762657 2.159489 1.102134 4.379936 7.102487 6.790011 7.855113 1.778916 1.808942 0.000000 1.4584397 0.7571311 0.5583483 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3341 LenP2D= 11581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.62D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.616208142142 -918.534804809920 0.081403332222 -918.767313796454 -0.232508986535 -918.714633177727 0.052680618728 -918.852012550286 -0.137379372559 -918.876678955046 -0.024666404760 -918.877647650929 -0.000968695884 -918.877828970149 -0.000181319220 -918.877841225449 -0.000012255299 -918.877918647588 -0.000077422140 -918.877918684340 -0.000000036752 -918.877918838519 -0.000000154179 -918.877918895772 -0.000000057253 -918.877918904313 -0.000000008541 -918.877918904949 -0.000000000637 -918.877918904992 -0.000000000043 -918.877918904996 -0.000000000004 -918.877918905023 -0.000000000027 -918.877918905 18 9.161417203290e+02 -3.508919400026e+03 1.001822332150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92285875e-01 -4.83160387e-01 5.01164015e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.021209538 0.036421364 0.000998014 0.029533552 0.003035771 0.010902626 -0.018134062 -0.003428704 -0.025167934 -0.032892003 -0.006831738 -0.002035943 -0.015848815 -0.017071574 -0.001512308 -0.002195399 -0.008724290 0.001546230 -0.009131181 0.005854517 -0.002764122 -0.004049543 -0.010326645 0.000878520 -0.009336871 -0.000633538 -0.002668362 0.035093897 0.002321659 0.012225207 0.002312750 -0.000196537 -0.003271658 0.005713065 -0.002606420 0.001749932 0.000102330 0.005865908 -0.000735108 -0.002308522 -0.005602972 0.000016902 -0.005659398 0.000650831 -0.001893099 0.001686707 0.003722623 0.007260147 0.001817293 -0.000559266 -0.003661478 0.002086661 -0.001890990 0.008132436 0.036421364 0.011839722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.889777624983 -918.890014667808 -0.000237042826 -918.890015453683 -0.000000785874 -918.890014175360 0.000001278322 -918.890016646740 -0.000002471380 -918.889989812828 0.000026833912 -918.889990059060 -0.000000246232 -918.889990021715 0.000000037345 -918.889990068813 -0.000000047098 -918.889990074359 -0.000000005547 -918.889990074772 -0.000000000412 -918.889990074801 -0.000000000029 -918.889990074810 -0.000000000009 -918.889990075 13 9.154015835899e+02 -3.484038994516e+03 9.899271546868e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 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 -100.712352 -18.819457 -18.774637 -10.044339 -9.987190 -9.978512 -9.930900 -9.928515 -9.926783 -9.926114 -9.915829 -9.191237 -7.017201 -7.003154 -7.002833 -1.021701 -0.952479 -0.817637 -0.771467 -0.715876 -0.687720 -0.673639 -0.586996 -0.569949 -0.527153 -0.466025 -0.448712 -0.444721 -0.422718 -0.414570 -0.411234 -0.397238 -0.372033 -0.369532 -0.348684 -0.347454 -0.333074 -0.327887 -0.298214 -0.276929 -0.276432 -0.247353 -0.236941 -0.226461 -0.061891 -0.056183 -0.050849 -0.026830 0.066464 0.079716 0.104012 0.116727 0.122028 0.128661 0.132366 0.138143 0.154205 0.162988 0.182205 0.201252 0.216947 0.225173 0.238242 0.247736 0.255468 0.264236 0.272316 0.301962 0.318601 0.327758 0.339324 0.346301 0.354169 0.365628 0.369798 0.379069 0.381321 0.392847 0.408842 0.419445 0.429040 0.453179 0.480934 0.507681 0.524162 0.532042 0.580531 0.589414 0.601482 0.628809 0.638820 0.663294 0.670041 0.693674 0.724475 0.751003 0.799348 0.825087 0.849964 0.874135 0.893848 0.911965 0.925440 0.942823 0.972393 1.013166 1.033323 1.063726 1.081339 1.097185 1.154070 1.189268 1.254559 1.285453 1.439415 1.633404 1.732628 5.878903 5.903623 5.917400 8.825292 22.253133 22.352159 22.502253 22.550503 22.599454 22.616522 22.635485 22.751082 41.509176 41.532792 217.729977 137.016886 29.115196 29.116703 15.958627 15.956392 15.955577 15.955016 15.954770 15.956171 15.956203 15.954843 21.398314 20.479014 20.497883 20.497824 2.499289 2.804756 1.980005 2.253986 1.651891 1.767938 1.874076 1.754961 1.576237 1.689521 1.393318 1.482786 1.544411 1.889400 1.250529 1.575300 1.584086 1.339596 1.500004 1.518993 1.464323 1.695119 1.824246 1.724765 2.338557 2.431952 1.918949 1.782222 1.820159 1.889659 1.542794 1.901581 2.689456 2.310371 1.850942 1.465233 1.631858 1.152856 1.163777 1.156915 1.298477 1.378466 1.352060 2.154470 1.105522 1.244672 1.331385 1.315837 1.303835 1.315965 1.536299 1.441226 1.398405 1.675725 1.437136 1.906004 1.796027 2.097120 1.961700 1.468595 2.131306 1.832487 1.639428 1.921096 1.846534 1.780775 1.938060 2.253915 2.832945 2.643139 2.343100 2.204407 2.485976 2.881477 2.403914 2.571062 2.462966 2.841115 2.542726 2.834027 2.908561 2.870161 2.667853 2.954213 2.854854 2.911179 2.989091 2.874533 2.900657 2.887379 2.853238 3.114144 2.609210 2.741678 2.709838 3.006320 2.987874 2.729955 2.931683 2.929662 5.157872 5.380975 16.515748 16.581161 16.512743 34.872757 57.406359 57.406173 57.406292 57.406783 57.387387 57.393612 57.395107 57.382475 105.844316 105.844693 561.953033 9.154015835899D+02 PT1275.200S 2017-04-25T16:29:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H 0.015321 -0.258694 -0.187763 0.513412 -0.331632 -0.323465 -0.212988 -0.209803 -0.227141 0.235264 -0.752605 0.251034 0.257379 0.238845 0.240188 0.255413 0.249925 0.247311 0.00000 -9.97851 -9.93090 -9.92852 -9.92678 -9.92611 -9.91583 -9.19124 -7.01720 -7.00315 -7.00283 -1.02170 -0.95248 -0.81764 -0.77147 -0.71588 -0.68772 -0.67364 -0.58700 -0.56995 -0.52715 -0.46603 -0.44871 -0.44472 -0.42272 -0.41457 -0.41123 -0.39724 -0.37203 -0.36953 -0.34868 -0.34745 -0.33307 -0.32789 -0.29821 -0.27693 -0.27643 -0.24735 -0.23694 -0.22646 -0.06189 -0.05618 -0.05085 -0.02683 0.06646 0.07972 0.10401 0.11673 0.12203 0.12866 0.13237 0.13814 0.15420 0.16299 0.18221 0.20125 0.21695 0.22517 0.23824 0.24774 0.25547 0.26424 0.27232 0.30196 0.31860 0.32776 0.33932 0.34630 0.35417 0.36563 0.36980 0.37907 0.38132 0.39285 0.40884 0.41945 0.42904 0.45318 0.48093 0.50768 0.52416 0.53204 0.58053 0.58941 0.60148 0.62881 0.63882 0.66329 0.67004 0.69367 0.72448 0.75100 0.79935 0.82509 0.84996 0.87413 0.89385 0.91197 0.92544 0.94282 0.97239 1.01317 1.03332 1.06373 1.08134 1.09718 1.15407 1.18927 1.25456 1.28545 1.43941 1.63340 1.73263 5.87890 5.90362 5.91740 8.82529 22.25313 22.35216 22.50225 22.55050 22.59945 22.61652 22.63548 22.75108 41.50918 41.53279 217.72998 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 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 -100.71235 -18.81946 -18.77464 -10.04434 -9.98719 -9.97851 -9.93090 -9.92852 -9.92678 -9.92611 -9.91583 -9.19124 -7.01720 -7.00315 -7.00283 -1.02170 -0.95248 -0.81764 -0.77147 -0.71588 -0.68772 -0.67364 -0.58700 -0.56995 -0.52715 -0.46603 -0.44871 -0.44472 -0.42272 -0.41457 -0.41123 -0.39724 -0.37203 -0.36953 -0.34868 -0.34745 -0.33307 -0.32789 -0.29821 -0.27693 -0.27643 -0.24735 -0.23694 -0.22646 -0.06189 -0.05618 -0.05085 -0.02683 0.06646 0.07972 0.10401 0.11673 0.12203 0.12866 0.13237 0.13814 0.15420 0.16299 0.18221 0.20125 0.21695 0.22517 0.23824 0.24774 0.25547 0.26424 0.27232 0.30196 0.31860 0.32776 0.33932 0.34630 0.35417 0.36563 0.36980 0.37907 0.38132 0.39285 0.40884 0.41945 0.42904 0.45318 0.48093 0.50768 0.52416 0.53204 0.58053 0.58941 0.60148 0.62881 0.63882 0.66329 0.67004 0.69367 0.72448 0.75100 0.79935 0.82509 0.84996 0.87413 0.89385 0.91197 0.92544 0.94282 0.97239 1.01317 1.03332 1.06373 1.08134 1.09718 1.15407 1.18927 1.25456 1.28545 1.43941 1.63340 1.73263 5.87890 5.90362 5.91740 8.82529 22.25313 22.35216 22.50225 22.55050 22.59945 22.61652 22.63548 22.75108 41.50918 41.53279 217.72998 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00136 0.00001 0.00000 0.00066 -0.00086 0.01852 0.02430 0.00132 0.01020 0.01235 -0.00298 -0.00665 -0.00603 0.00617 -0.00087 0.00277 -0.00319 -0.00132 0.00297 -0.00605 -0.00047 0.00084 -0.00118 0.00026 -0.00134 0.00021 -0.00014 -0.00011 -0.00012 0.00018 0.00015 0.00012 -0.00004 0.00016 -0.00017 -0.01037 -0.00140 -0.00140 0.00233 0.00146 -0.00132 -0.00097 0.00046 0.00168 -0.00315 0.00059 -0.00047 0.00556 -0.00459 -0.00373 -0.00290 0.00027 0.00131 -0.00206 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-0.01276 -0.09013 -0.03033 0.05304 -0.01313 0.00280 -0.03353 -0.03690 0.04360 0.03277 0.02320 0.13673 0.05645 0.13329 0.00540 -0.24175 -0.16037 -0.94609 0.57731 0.19563 0.36131 -0.68871 0.21642 0.49840 1.56245 -0.43704 0.41564 0.48217 -0.45049 0.68578 0.04585 0.26748 -0.42323 0.25488 -0.38059 -0.28494 -0.27204 -0.02401 -0.17386 -0.23869 0.03078 -0.04895 -0.05829 0.22974 0.06012 0.24633 0.16396 0.23881 -0.04255 -0.20870 -0.16151 0.07771 -0.44503 0.07271 0.08263 -0.04458 -0.54352 0.09298 -0.13464 0.05280 -0.11836 -0.01465 -0.12627 -0.35661 -0.28294 -0.80699 0.09487 -0.71868 -0.28509 -0.29036 -0.31843 0.94982 1.07425 0.23311 1.84493 0.43875 -0.42225 -0.03644 -0.07531 0.06567 0.51331 -0.07325 -0.09533 0.12086 0.00147 0.00475 -0.01963 -0.04374 -0.04221 -0.09497 0.01886 -0.00611 -0.13193 0.00264 -0.00393 0.00279 -0.00574 0.00285 -0.00893 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 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 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 0.74384 1.22401 0.97476 1.01001 1.09018 0.92698 1.79774 1.78700 1.80264 0.22757 0.22857 0.22762 0.86076 0.72257 0.91864 0.85775 0.66036 0.96955 1.13237 0.85930 0.94775 0.90610 0.97677 1.28147 1.17003 0.16962 0.47685 0.37810 1.13256 0.85912 0.98125 0.85126 1.30135 1.00456 1.06616 0.41231 0.36679 0.21841 1.17441 0.81400 0.77042 0.28826 0.75872 0.94091 0.84055 -0.04298 -0.22313 0.16719 1.17447 0.81391 0.74479 0.68956 0.90072 0.79412 0.84984 0.06932 -0.01921 0.24462 1.17439 0.81410 0.75601 0.53369 0.91789 0.91881 0.78089 0.05642 0.14061 0.23628 1.17439 0.81410 0.75550 0.52154 0.88982 0.94436 0.77929 0.00518 0.11561 0.22192 1.17441 0.81419 0.75687 0.51599 0.90694 0.93219 0.76663 0.02166 0.09232 0.22372 1.17442 0.81418 0.75659 0.52993 0.93546 0.89960 0.76911 0.14960 -0.03411 0.23022 1.17475 0.81402 0.81621 0.24216 0.86433 0.70800 0.83300 0.07616 0.15706 0.06430 1.17416 0.81434 0.72810 0.71114 0.86640 0.94174 0.94011 0.14411 0.21511 0.20386 0.51052 0.23648 0.51077 0.23205 0.51447 0.24938 0.51440 0.24873 0.50074 0.24000 0.50492 0.24684 0.50331 0.24446 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.030551 -0.298344 -0.193763 0.511650 -0.262155 -0.329085 -0.221713 -0.204902 -0.224997 0.250010 -0.739073 0.252998 0.257175 0.236149 0.236869 0.259262 0.248237 0.252233 0.00000 -2.88346741e-01 -5.32016913e-01 6.11449707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7329 -1.3523 1.5541 2.1866 -53.9834 -66.2880 -78.3187 0.4284 5.7310 -1.6405 12.2133 -0.0913 -12.1220 0.4284 5.7310 -1.6405 -2.2310 -53.5317 13.4504 -10.4640 -14.6282 5.1808 -8.2036 -11.5734 3.9919 1.7858 -1445.9728 -747.6683 -215.3577 -32.5943 43.5565 -20.5122 8.9378 12.6845 18.8316 -378.8767 -344.9402 -168.1940 1.2828 4.6757 -15.4392 0 -918.8899901 6.489E-9 1.423E-5 9.0803062,-0.0679077,-9.0123985,0.3185062,4.2608224,-1.2196886 C01 [X(C8H7Cl1O2)] -0.2883467 -0.5320169 0.6114497 @ -0.000022446 -0.000003106 0.000015089 -0.000051046 0.000008533 -0.000012302 -0.000004073 -0.000000790 0.000000469 0.000052004 -0.000002824 0.000021609 0.000003921 0.000025343 0.000002241 -0.000017770 -0.000008305 -0.000005859 -0.000010674 -0.000013847 0.000005078 0.000011350 -0.000006043 -0.000002949 0.000000764 0.000000357 0.000004337 0.000036976 -0.000009990 -0.000022444 -0.000009456 0.000003625 -0.000002833 0.000008778 -0.000001287 -0.000006121 -0.000001280 -0.000000474 0.000008619 0.000003516 -0.000004926 -0.000004577 -0.000000157 -0.000004891 0.000004561 0.000000729 0.000004568 0.000001278 -0.000003057 0.000010374 -0.000002317 0.000001922 0.000003684 -0.000003880 163.5374 AuxInfo=1/0/N:11,9,8,7,6,10,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s7s8;s2s3;s10;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000020620 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:11,9,8,7,6,10,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s7s8;s2s3;s10;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13043.inp" -scrdir="/scratch/" chk=000020620-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 000020620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 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 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000088 0.000027 0.013306 0.003405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.671009e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.8203072151 132 304 132 44 44 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:11,9,8,7,6,10,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s7s8;s2s3;s10;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.075601 0.000000 3.542513 2.351135 0.000000 2.801340 1.422491 2.801081 0.000000 1.816438 2.470258 3.328312 1.412537 0.000000 4.114707 2.438564 3.652003 1.409470 2.441070 0.000000 2.791509 3.757193 4.444721 2.451707 1.407771 2.832280 0.000000 4.630915 3.732682 4.692663 2.442101 2.814599 1.411825 2.451536 0.000000 4.108017 4.243153 5.020409 2.822364 2.435056 2.447713 1.413796 1.413927 0.000000 3.389550 1.433765 1.240329 2.456837 3.231258 3.436073 4.537359 4.684993 5.130149 0.000000 4.291202 2.394245 2.475192 3.730787 4.498866 4.680399 5.873672 6.014333 6.515102 1.508539 0.000000 4.959606 2.635925 3.871959 2.158397 3.423692 1.094301 3.926314 2.192525 3.449446 3.539371 4.591256 0.000000 2.911967 4.636532 5.143341 3.438787 2.169415 3.926107 1.093893 3.448215 2.187665 5.308961 6.597905 5.020033 0.000000 5.725501 4.608984 5.527095 3.432081 3.909206 2.173234 3.444244 1.094611 2.181025 5.539843 6.828263 2.526741 4.356108 0.000000 4.963290 5.337704 6.017563 3.917039 3.424865 3.441818 2.171840 2.182443 1.094686 6.202050 7.602121 4.361049 2.513787 2.519019 0.000000 3.942067 2.747267 3.095569 4.038121 4.542633 5.177261 5.949542 6.448780 6.772514 2.141800 1.104871 5.242774 6.547141 7.347891 7.848895 0.000000 5.016657 3.339299 2.658433 4.575498 5.301310 5.461570 6.640140 6.770240 7.275852 2.147151 1.099361 5.322422 7.331835 7.549097 8.344328 1.797362 0.000000 4.974504 2.550527 3.246050 3.953359 4.941890 4.682051 6.284026 6.080501 6.762657 2.159489 1.102134 4.379936 7.102487 6.790010 7.855113 1.778916 1.808942 0.000000 C8H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:11,9,8,7,6,10,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s7s8;s2s3;s10;s6;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 1.4584400 0.7571311 0.5583483 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= 3570 NPrTT= 18017 LenC2= 3341 LenP2D= 11581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.62D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.645569458352 -918.538873719054 0.106695739298 -918.772539250367 -0.233665531313 -918.727865577990 0.044673672377 -918.867698179275 -0.139832601285 -918.888575877622 -0.020877698348 -918.889776009994 -0.001200132372 -918.889984218631 -0.000208208637 -918.890002001160 -0.000017782529 -918.890003337529 -0.000001336369 -918.889983904184 0.000019433345 -918.889984039950 -0.000000135765 -918.889983937884 0.000000102066 -918.889984134893 -0.000000197010 -918.889984149256 -0.000000014362 -918.889984149616 -0.000000000360 -918.889984149667 -0.000000000051 -918.889984149681 -0.000000000013 -918.889984150 18 9.154016517268e+02 -3.484039464910e+03 9.899275218182e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 2.09D+02 6.72D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 6.25D+01 1.29D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 4.21D-01 8.34D-02. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 2.73D-04 1.66D-03. 42 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 3.44D-08 2.02D-05. 4 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 4.61D-12 2.90D-07. 3 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 1.11D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 265 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.604 -9.430 103.733 7.125 3.791 58.197 218.593 -21.813 203.491 19.883 13.216 113.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT465.200S 2017-04-25T16:31:45.000+02:00 -100.71233 -18.81945 -18.77464 -10.04434 -9.98719 -9.97851 -9.93090 -9.92852 -9.92678 -9.92611 -9.91583 -9.19122 -7.01718 -7.00314 -7.00281 -1.02170 -0.95248 -0.81764 -0.77146 -0.71587 -0.68772 -0.67364 -0.58699 -0.56995 -0.52715 -0.46603 -0.44871 -0.44472 -0.42272 -0.41457 -0.41123 -0.39723 -0.37203 -0.36953 -0.34868 -0.34745 -0.33307 -0.32788 -0.29821 -0.27692 -0.27642 -0.24735 -0.23694 -0.22646 -0.06189 -0.05618 -0.05085 -0.02683 0.06646 0.07972 0.10401 0.11673 0.12203 0.12867 0.13237 0.13815 0.15420 0.16299 0.18221 0.20125 0.21695 0.22518 0.23825 0.24773 0.25548 0.26424 0.27232 0.30194 0.31861 0.32776 0.33933 0.34629 0.35418 0.36563 0.36981 0.37905 0.38130 0.39284 0.40885 0.41946 0.42903 0.45319 0.48093 0.50768 0.52417 0.53206 0.58055 0.58940 0.60148 0.62881 0.63882 0.66331 0.67005 0.69367 0.72449 0.75102 0.79936 0.82510 0.84995 0.87413 0.89386 0.91197 0.92544 0.94280 0.97239 1.01316 1.03330 1.06373 1.08134 1.09719 1.15406 1.18927 1.25455 1.28546 1.43941 1.63340 1.73263 5.87891 5.90363 5.91742 8.82530 22.25313 22.35216 22.50225 22.55050 22.59946 22.61652 22.63548 22.75108 41.50918 41.53279 217.73000 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.030551 -0.298345 -0.193757 0.511635 -0.262204 -0.329128 -0.221631 -0.204881 -0.225015 0.250024 -0.739061 0.252992 0.257169 0.236145 0.236887 0.259256 0.248235 0.252231 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 -0.030551 -0.298345 -0.193757 0.511635 -0.262204 -0.076136 0.035538 0.031264 0.011872 0.250024 0.020661 0.00000 3.23421358e-01 -5.47129150e-01 -5.79684034e-01 1.29603740e+02 -9.42986166e+00 1.03733351e+02 7.12457171e+00 3.79145593e+00 5.81965002e+01 -11.1175 -5.7104 -0.0011 0.0020 0.0025 9.5997 40.4084 61.5240 80.3824 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 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 40.3950 61.5139 80.3789 88.7107 152.9275 228.0712 273.0566 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