Gaussian 09 GINC-KIMIK2034 CBGUSER 000257815 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.3124609999999 0 1 AuxInfo=1/0/N:14,15,11,13,9,10,12,1,2,3,4,5,8,7,6/E:(8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,15.4/rA:19ClClClClClP4OO1C3C3C3CC3C3C3HHHH/rB:;;;;s4s5;s6;s6;;s7s9;s9;s1s2s3s9;s10;s11;s13s14;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26244.inp" -scrdir="/scratch/" chk=000257815.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 35 31 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 1 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 9 9 9 10 11 11 13 13 14 14 15 12 12 12 6 6 7 8 10 10 11 12 13 14 16 15 17 15 18 19 1.7684 1.7693 1.7683 1.968 1.9843 1.6674 1.4703 1.3849 1.4189 1.4014 1.4897 1.396 1.3981 1.0935 1.3981 1.0968 1.3974 1.09 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 6 10 10 11 7 7 9 9 9 14 1 1 1 2 2 3 10 10 15 11 11 15 13 13 14 6 6 6 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 7 8 7 8 8 10 11 12 12 9 13 13 14 16 16 2 3 9 3 9 9 15 17 17 15 18 18 14 19 19 104.2599 97.5577 117.0178 100.9576 114.7323 119.5157 122.7262 117.6977 118.839 123.4622 112.2483 125.3966 122.3483 120.5687 120.7949 118.6365 106.6045 106.6615 113.9019 107.6221 110.8732 110.8563 118.3137 122.6552 119.0178 120.4308 119.6052 119.9635 120.6342 119.2842 120.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 8 6 6 11 11 12 12 10 10 12 12 10 10 10 11 11 11 7 7 9 9 9 9 16 16 10 10 17 17 11 11 18 18 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 9 13 7 13 7 13 14 16 14 16 1 2 3 1 2 3 15 17 15 17 15 18 15 18 14 19 14 19 13 19 13 19 156.8152 -96.9973 29.8233 171.0715 -9.8597 179.928 0.8266 0.3002 -178.8012 -0.1649 179.8313 179.4443 -0.5596 178.9636 -60.8034 58.6688 -0.6414 119.5917 -120.9361 -179.8352 -1.1742 -0.8555 177.8055 -0.4392 179.8156 179.5645 -0.1807 0.2222 -179.9355 -178.4886 1.3537 0.4144 -179.4266 -179.8414 0.3176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 7503 NPrTT= 34774 LenC2= 6241 LenP2D= 18563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.40D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.01050 0.01371 0.01698 0.02075 0.02096 0.02108 0.02118 0.02122 0.02126 0.02236 0.03563 0.10060 0.10939 0.12523 0.14157 0.15970 0.15996 0.16002 0.16069 0.16308 0.18676 0.22007 0.22323 0.22681 0.24623 0.24888 0.25051 0.25355 0.26779 0.27705 0.28217 0.28679 0.28925 0.32120 0.34103 0.34313 0.34534 0.34824 0.36946 0.37842 0.39210 0.40936 0.43274 0.44271 0.45871 0.46398 0.46566 0.52212 0.61766 0.70078 RFO step: Lambda=-3.82276144D-07. 1 2 0.00060737 0.00000038 0.00000047 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.54438 3.54112 3.53651 4.18254 4.25680 3.29165 2.98480 2.68568 2.69849 2.67635 2.86200 2.66436 2.66655 2.06418 2.66426 2.07016 2.66676 2.06772 2.06805 1.84623 1.68026 2.03204 1.83181 1.98008 2.05758 2.15003 2.04259 2.10769 2.13281 2.03888 2.11091 2.13125 2.11956 2.07437 2.08925 1.85708 1.86000 1.96781 1.89519 1.94028 1.93913 2.08376 2.09294 2.10646 2.09895 2.08428 2.09996 2.09007 2.08884 2.10424 -2.99221 -1.10354 1.12005 2.51180 -0.69872 3.07870 0.00689 -0.04870 -3.12050 0.00919 -3.13507 3.13637 -0.00789 3.14059 -1.05886 1.05391 0.01394 2.09767 -2.07273 -3.08786 0.04792 -0.01889 3.11688 -0.01318 3.13177 3.13111 -0.00713 0.01472 -3.13442 -3.12101 0.01304 0.00090 -3.13309 3.13911 0.00512 0.00000 0.00003 0.00002 0.00007 0.00010 -0.00013 -0.00022 -0.00002 0.00000 -0.00002 0.00025 0.00004 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00006 0.00002 0.00006 -0.00001 -0.00011 0.00009 -0.00002 0.00003 -0.00001 0.00010 -0.00010 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00003 0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00002 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 -0.00016 -0.00001 -0.00008 0.00067 0.00082 -0.00032 -0.00055 0.00014 -0.00011 -0.00013 0.00078 -0.00004 0.00013 0.00003 0.00010 0.00002 0.00006 0.00001 0.00000 -0.00008 0.00008 -0.00015 0.00039 0.00003 -0.00021 0.00044 -0.00008 0.00001 0.00007 0.00037 -0.00043 0.00012 0.00007 -0.00001 -0.00006 -0.00003 0.00010 -0.00012 0.00038 -0.00011 -0.00019 0.00002 -0.00010 0.00008 0.00000 -0.00007 0.00007 -0.00012 0.00002 0.00010 0.00081 0.00083 0.00104 -0.00063 0.00026 0.00080 -0.00008 0.00034 -0.00054 -0.00008 -0.00033 0.00038 0.00013 0.00065 0.00045 0.00074 0.00017 -0.00003 0.00026 -0.00071 -0.00097 0.00024 -0.00003 0.00008 -0.00008 0.00033 0.00018 -0.00024 -0.00021 0.00003 0.00005 0.00008 0.00006 0.00024 0.00022 0.00002 0.00001 -0.00001 0.00017 0.00023 -0.00029 -0.00003 -0.00012 -0.00001 0.00000 0.00012 0.00013 0.00002 -0.00004 -0.00005 -0.00002 -0.00007 0.00000 0.00000 -0.00003 0.00026 0.00018 0.00000 -0.00011 -0.00025 0.00022 0.00003 0.00003 -0.00007 0.00006 -0.00002 -0.00007 -0.00001 0.00009 -0.00008 0.00001 -0.00013 0.00009 -0.00006 -0.00003 0.00010 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00028 0.00033 0.00000 -0.00033 -0.00076 -0.00047 -0.00004 -0.00029 0.00014 0.00012 0.00031 -0.00007 0.00012 -0.00012 -0.00007 -0.00009 0.00007 0.00012 0.00009 0.00031 0.00043 -0.00014 -0.00002 -0.00002 0.00002 -0.00022 -0.00017 0.00023 0.00019 0.00012 0.00008 -0.00015 -0.00011 -0.00020 -0.00016 -0.00015 0.00001 -0.00009 0.00084 0.00104 -0.00062 -0.00059 0.00003 -0.00012 -0.00013 0.00091 0.00009 0.00015 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00012 0.00033 0.00003 0.00038 -0.00008 -0.00046 0.00067 -0.00005 0.00005 0.00000 0.00043 -0.00045 0.00005 0.00005 0.00008 -0.00014 -0.00003 -0.00003 -0.00002 0.00033 -0.00014 -0.00009 0.00004 -0.00012 0.00008 0.00002 -0.00010 0.00008 -0.00012 0.00003 0.00009 0.00109 0.00115 0.00104 -0.00096 -0.00050 0.00033 -0.00011 0.00005 -0.00039 0.00004 -0.00003 0.00032 0.00026 0.00053 0.00038 0.00065 0.00024 0.00009 0.00035 -0.00039 -0.00054 0.00010 -0.00005 0.00005 -0.00006 0.00012 0.00001 -0.00001 -0.00002 0.00015 0.00013 -0.00007 -0.00005 0.00004 0.00006 3.54423 3.54113 3.53641 4.18337 4.25784 3.29103 2.98421 2.68571 2.69837 2.67622 2.86291 2.66445 2.66670 2.06417 2.66431 2.07015 2.66676 2.06773 2.06805 1.84611 1.68059 2.03207 1.83220 1.98000 2.05712 2.15069 2.04255 2.10773 2.13282 2.03931 2.11046 2.13130 2.11961 2.07446 2.08911 1.85706 1.85997 1.96778 1.89551 1.94014 1.93904 2.08380 2.09282 2.10655 2.09897 2.08417 2.10004 2.08995 2.08888 2.10433 -2.99112 -1.10238 1.12109 2.51084 -0.69922 3.07902 0.00678 -0.04865 -3.12089 0.00923 -3.13509 3.13669 -0.00764 3.14112 -1.05848 1.05456 0.01418 2.09776 -2.07238 -3.08825 0.04737 -0.01879 3.11683 -0.01312 3.13172 3.13122 -0.00713 0.01471 -3.13444 -3.12086 0.01317 0.00083 -3.13314 3.13915 0.00518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000050 0.001939 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.838344e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 6 7 9 9 9 10 11 11 13 13 14 14 15 12 12 12 6 6 7 8 10 10 11 12 13 14 16 15 17 15 18 19 1.8756 1.8739 1.8714 2.2133 2.2526 1.7419 1.5795 1.4212 1.428 1.4163 1.5145 1.4099 1.4111 1.0923 1.4099 1.0955 1.4112 1.0942 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 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 4 4 4 5 5 7 6 10 10 11 7 7 9 9 9 14 1 1 1 2 2 3 10 10 15 11 11 15 13 13 14 6 6 6 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 7 8 7 8 8 10 11 12 12 9 13 13 14 16 16 2 3 9 3 9 9 15 17 17 15 18 18 14 19 19 105.7813 96.2715 116.4273 104.955 113.45 117.8907 123.1875 117.0319 120.7616 122.2013 116.8194 120.946 122.1116 121.4419 118.8529 119.705 106.4031 106.5704 112.747 108.5862 111.1696 111.1041 119.3909 119.9168 120.6915 120.2608 119.4203 120.3187 119.7525 119.6819 120.5642 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 8 6 6 11 11 12 12 10 10 12 12 10 10 10 11 11 11 7 7 9 9 9 9 16 16 10 10 17 17 11 11 18 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 10 10 9 13 7 13 7 13 14 16 14 16 1 2 3 1 2 3 15 17 15 17 15 18 15 18 14 19 14 19 13 19 13 -171.441 -63.228 64.174 143.9155 -40.0335 176.3963 0.395 -2.7903 -178.7916 0.5267 -179.6261 179.7006 -0.4521 179.9424 -60.6684 60.3849 0.7987 120.1879 -118.7588 -176.9211 2.7454 -1.0822 178.5843 -0.7549 179.4373 179.3991 -0.4087 0.8433 -179.5888 -178.8206 0.7473 0.0514 -179.5126 179.8575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.3124609999999 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-0.01803 -0.00984 0.01483 0.00678 0.07013 0.08515 0.13115 -0.05795 -0.04569 -0.00737 -0.01409 0.00975 0.03040 -0.00853 -0.00492 -0.02777 -0.00129 -0.03702 -0.00201 -0.00003 0.00192 -0.00639 0.00536 -0.01837 0.02906 0.02142 0.01309 0.05783 0.00214 0.30832 -0.59876 0.05424 -0.05197 -0.30928 0.85249 0.11202 -0.54753 0.37947 -1.02093 -0.18120 0.08067 -0.31234 0.06596 -0.01654 -0.22397 -0.16144 1.16529 1.07470 -1.15374 -1.25010 0.35097 -1.87970 0.61246 -0.03121 0.03103 0.84758 0.41846 0.23276 0.10722 -0.59751 0.04716 0.06137 -0.22009 -2.08688 0.25644 0.03110 -1.80537 -0.82584 -0.44965 -0.77961 -0.17172 1.59809 -1.01581 1.30701 -0.59128 -0.63176 -0.72157 -0.30423 0.22646 0.10719 -0.07073 -0.11165 0.43908 -0.12039 -0.07856 0.35875 -0.04731 0.19395 -0.23711 0.19250 0.11205 0.27060 0.22536 -1.60479 -0.38095 -1.11871 0.96682 0.21913 -0.74331 0.73165 -2.10406 0.92130 2.51503 1.56193 -2.24213 1.48606 -0.33738 0.03599 0.04445 -0.02227 -0.04978 -0.04153 0.00023 0.03573 -0.02951 -0.00850 0.05070 -0.01878 0.01292 -0.01902 0.00623 -0.00795 0.01154 -0.00176 -0.02611 -0.05283 0.01099 -0.01801 0.00863 0.00578 -0.02386 -0.07796 0.08558 0.04829 -0.08444 -0.03391 0.07923 -0.03176 0.04155 -0.04763 -0.01401 0.00369 -0.00157 0.00166 0.00096 -0.00468 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22398 0.97487 1.01001 1.09271 0.89599 1.78296 1.80203 1.80323 0.22892 0.22689 0.22688 0.67208 0.91963 0.93425 0.45816 0.91689 0.92080 0.74385 1.22399 0.97461 1.01090 1.09039 0.90061 1.79893 1.79989 1.78939 0.22738 0.22728 0.22834 0.87787 0.89056 0.75505 0.81367 0.86706 0.59493 0.74386 1.22399 0.97465 1.01083 1.09110 0.89954 1.80174 1.79781 1.78864 0.22704 0.22750 0.22840 0.91506 0.86357 0.74527 0.86931 0.82169 0.57727 0.74388 1.22395 0.97468 1.01115 1.09720 0.91615 1.80126 1.78854 1.79891 0.22657 0.22735 0.22690 0.91382 0.75483 0.88303 0.90732 0.67889 0.84257 0.74388 1.22396 0.97463 1.01127 1.09500 0.91607 1.80139 1.80179 1.78551 0.22688 0.22665 0.22767 0.91202 0.91913 0.71553 0.92305 0.92297 0.59589 0.74227 1.22728 0.95332 1.02592 1.04986 0.38838 1.83058 1.83435 1.83236 0.16481 0.16194 0.16165 0.57889 0.63546 0.63229 0.38045 0.30429 0.33529 1.13230 0.85935 0.93266 0.94328 1.00719 1.16270 1.29328 0.24575 0.39440 0.50906 1.13258 0.85909 0.96277 0.99701 1.15746 1.06358 1.16287 0.42449 0.32668 0.41611 1.17427 0.81392 0.75168 0.27255 0.91599 0.87201 0.83952 -0.06519 -0.27908 0.20530 1.17440 0.81386 0.77373 0.29705 0.84142 0.86168 0.84763 -0.05392 -0.04012 0.17714 1.17438 0.81400 0.75509 0.54704 0.94879 0.92086 0.75231 0.18486 0.01718 0.22360 1.17445 0.81369 0.68626 1.15974 0.80448 0.92696 0.81386 0.23510 0.22120 0.19115 1.17429 0.81407 0.74889 0.53656 0.96788 0.89681 0.79027 0.14682 -0.00287 0.24190 1.17436 0.81414 0.75493 0.51872 0.93181 0.92842 0.76854 0.06139 0.05199 0.23166 1.17440 0.81408 0.75779 0.53766 0.91830 0.94794 0.74661 -0.02863 0.13002 0.22395 0.51098 0.22708 0.50329 0.19454 0.51654 0.24066 0.51537 0.24161 -1.0517 2.2836 -0.3917 2.5445 -127.4939 -123.9584 -130.9536 -9.3974 -1.8938 -1.0232 -0.0252 3.5102 -3.4850 -9.3974 -1.8938 -1.0232 -114.6060 211.5380 34.0026 -31.9445 53.4030 0.0776 -21.9292 49.8926 14.8220 -3.1933 -3831.4139 -2027.4885 -767.2684 -62.8253 -43.8416 -11.8059 -34.3470 -30.9595 -43.8499 -992.0080 -795.6099 -496.3577 -31.2610 -9.3163 10.0555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.3124609999999 AuxInfo=1/0/N:14,15,11,13,9,10,12,1,2,3,4,8,7,6;5/E:(8,9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1;/rA:19ClClClClCl0POO1C3C3C3CC3C3C3HHHH/rB:;;;;s4;s6;s6;;s7s9;s9;s1s2s3s9;s10;s11;s13s14;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.002391 0.000000 3.003709 3.041250 0.000000 6.776673 4.360150 4.593642 0.000000 6.413551 3.822492 5.708154 3.561572 0.000000 6.259547 4.064978 4.604023 2.213304 2.252601 0.000000 4.706958 3.106023 3.036645 2.962282 3.183305 1.741865 0.000000 7.493788 5.565031 5.752267 3.241182 3.225018 1.579486 2.846553 0.000000 2.829899 2.802665 2.799475 5.210274 4.481182 3.983173 2.426982 4.934402 0.000000 4.190952 3.315737 3.309892 4.365361 3.665505 2.786403 1.421203 3.540581 1.427981 0.000000 3.041287 3.908230 3.893504 6.581656 5.450895 5.155253 3.708582 5.891582 1.416262 2.425537 0.000000 1.875603 1.873881 1.871439 5.004494 4.833883 4.407256 2.844701 5.655935 1.514505 2.558348 2.566238 0.000000 5.302888 4.617171 4.595409 5.192312 4.070353 3.239746 2.463433 3.376369 2.483439 1.409921 2.821940 3.865524 0.000000 4.439672 5.051715 5.035870 7.162830 5.724897 5.416468 4.221745 5.799718 2.466142 2.802175 1.411075 3.864632 2.440055 0.000000 5.401493 5.345911 5.326608 6.570253 5.121935 4.618236 3.742850 4.691086 2.861060 2.434478 2.447359 4.375374 1.409866 1.411191 0.000000 2.502177 4.159410 4.142565 7.349621 6.259135 6.094184 4.587459 6.931787 2.166104 3.418688 1.092316 2.769575 3.914201 2.170683 3.434088 0.000000 6.297609 5.282071 5.248469 4.975703 3.973848 2.913392 2.701070 2.568273 3.468987 2.174538 3.917208 4.732246 1.095482 3.438251 2.182764 5.009437 0.000000 4.971333 5.947709 5.932727 8.255881 6.676679 6.484132 5.315684 6.796942 3.448659 3.896312 2.169157 4.734242 3.434423 1.094193 2.178918 2.489849 4.348197 0.000000 6.450369 6.390390 6.367680 7.321827 5.737289 5.266485 4.629733 5.042311 3.955424 3.426107 3.441826 5.469703 2.171039 2.181678 1.094366 4.341094 2.510975 2.520044 0.000000 0.4299431 0.2478258 0.2016255 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= 197 197 197 197 197 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 7503 NPrTT= 34774 LenC2= 6178 LenP2D= 18253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.83D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -3059.55330012745 -3058.72165229445 0.831647833008 -3059.78453354381 -1.062881249370 -3059.88877416181 -0.104240617999 -3060.01461089473 -0.125836732916 -3060.02079434667 -0.006183451940 -3060.02255214232 -0.001757795656 -3060.02272422312 -0.000172080791 -3060.02274930429 -0.000025081172 -3060.02275607925 -0.000006774962 -3060.02324762386 -0.000491544606 -3060.02324224065 0.000005383207 -3060.02324907572 -0.000006835068 -3060.02324894092 0.000000134796 -3060.02324912341 -0.000000182485 -3060.02324912774 -0.000000004329 -3060.02324912829 -0.000000000559 -3060.02324912826 0.000000000037 -3060.02324912826 -0.000000000007 -3060.02324913 19 3.052591141718e+03 -1.103006923387e+04 3.029744314740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886317. IVT= 148368 IEndB= 148368 NGot= 939524096 MDV= 712072548 LenX= 712072548 LenY= 712029671 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.13789734e-01 8.98452693e-01 -1.54102575e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 17 17 15 8 8 6 6 6 6 6 6 6 1 1 1 1 -0.049533949 -0.003756873 -0.005302432 0.023616900 -0.017991876 -0.046174333 0.013448782 -0.024476632 0.047032928 0.023683229 -0.078238305 0.041930591 0.019135286 -0.007786906 -0.087789907 -0.048710632 -0.024676270 -0.010458057 -0.005457353 -0.003013526 0.007333175 0.049319310 0.103790999 0.052488135 -0.001800011 0.013020339 0.000819306 -0.019095788 0.002184471 -0.002460992 -0.009582020 -0.001915542 -0.001163613 0.003388653 0.019607445 0.001623960 0.011107287 0.006010654 0.002647543 -0.006172737 0.008860903 -0.000210499 -0.000560626 0.010832775 0.000320167 0.001269867 -0.002667209 0.000019187 -0.002225705 -0.003191976 -0.000805125 -0.002358303 0.001911495 -0.000075781 0.000527810 0.001496035 0.000225747 0.103790999 0.028315519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3060.09349074803 -3060.09359131990 -0.000100571867 -3060.09356425230 0.000027067599 -3060.09359388469 -0.000029632388 -3060.09398881778 -0.000394933087 -3060.09398714785 0.000001669930 -3060.09398934203 -0.000002194187 -3060.09398917104 0.000000170995 -3060.09398959999 -0.000000428952 -3060.09398961763 -0.000000017643 -3060.09398961919 -0.000000001555 -3060.09398961928 -0.000000000092 -3060.09398961925 0.000000000027 -3060.09398961926 -0.000000000005 -3060.09398962 14 3.050554522489e+03 -1.086254798674e+04 2.947510124055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886317. IVT= 148368 IEndB= 148368 NGot= 939524096 MDV= 712072548 LenX= 712072548 LenY= 712029671 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.745369 -100.738650 -100.733506 -100.727252 -100.726592 -76.559848 -18.862851 -18.818972 -10.096808 -10.024086 -9.979919 -9.952593 -9.952243 -9.951922 -9.947141 -9.223304 -9.216496 -9.212391 -9.205935 -9.205239 -7.049935 -7.042523 -7.038969 -7.035212 -7.034971 -7.032704 -7.032084 -7.028879 -7.028448 -7.024070 -7.023923 -7.017569 -7.017454 -7.016907 -7.016652 -6.529619 -4.746258 -4.745809 -4.745261 -1.026778 -0.954658 -0.870958 -0.821101 -0.800170 -0.776255 -0.771194 -0.766887 -0.734587 -0.720513 -0.637685 -0.625780 -0.575665 -0.555239 -0.508725 -0.481607 -0.476615 -0.451937 -0.443412 -0.438828 -0.429764 -0.423870 -0.414229 -0.399608 -0.378854 -0.361171 -0.355042 -0.339631 -0.325255 -0.320984 -0.316540 -0.312923 -0.307047 -0.306861 -0.300024 -0.296913 -0.295304 -0.288928 -0.278848 -0.271445 -0.267081 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8.737327 22.225785 22.452910 22.532392 22.537094 22.616621 22.634993 22.732009 41.381267 41.475633 166.463774 217.387154 217.423943 217.490385 217.564198 217.624251 137.017083 137.017133 137.016829 137.016900 137.016901 106.132798 29.115970 29.118420 15.962573 15.956697 15.954566 15.954346 15.954506 15.955030 15.955509 21.399056 21.399195 21.398081 21.398280 21.398335 20.478806 20.479788 20.478327 20.499100 20.499427 20.478288 20.478217 20.498560 20.499131 20.497560 20.498035 20.498126 20.498134 20.498125 20.498361 15.608503 14.675303 14.676663 14.673908 2.579847 2.819204 2.118842 1.781280 2.829574 3.169806 3.126400 3.154441 1.849565 1.864133 2.272088 1.907925 1.867730 2.012221 1.968322 1.769508 1.591729 1.879986 1.505795 1.939750 1.422035 2.201507 2.038913 1.873706 1.702922 1.516197 1.754177 1.782676 2.176502 2.265309 2.318945 2.315467 2.386825 2.392156 2.386131 2.429268 2.454574 2.156907 2.598464 2.503535 1.739109 1.703223 3.329648 1.932325 2.992973 2.748461 1.921152 2.601218 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57.395773 57.394737 57.382535 105.853821 105.842831 431.352043 561.609049 561.648924 561.708524 561.786763 561.858337 3.050554522489D+03 PT2394.600S 2018-02-22T18:39:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl P O O C C C C C C C H H H H 0.165855 0.185297 0.192745 -0.016975 -0.023302 0.760601 -0.479964 -0.502633 0.499016 0.307132 -0.338103 -1.026890 -0.314620 -0.235946 -0.222140 0.261942 0.302172 0.242795 0.243017 0.00000 -76.55985 -18.86285 -18.81897 -10.09681 -10.02409 -9.97992 -9.95259 -9.95224 -9.95192 -9.94714 -9.22330 -9.21650 -9.21239 -9.20593 -9.20524 -7.04993 -7.04252 -7.03897 -7.03521 -7.03497 -7.03270 -7.03208 -7.02888 -7.02845 -7.02407 -7.02392 -7.01757 -7.01745 -7.01691 -7.01665 -6.52962 -4.74626 -4.74581 -4.74526 -1.02678 -0.95466 -0.87096 -0.82110 -0.80017 -0.77626 -0.77119 -0.76689 -0.73459 -0.72051 -0.63768 -0.62578 -0.57567 -0.55524 -0.50872 -0.48161 -0.47661 -0.45194 -0.44341 -0.43883 -0.42976 -0.42387 -0.41423 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74537 -100.73865 -100.73351 -100.72725 -100.72659 -76.55985 -18.86285 -18.81897 -10.09681 -10.02409 -9.97992 -9.95259 -9.95224 -9.95192 -9.94714 -9.22330 -9.21650 -9.21239 -9.20593 -9.20524 -7.04993 -7.04252 -7.03897 -7.03521 -7.03497 -7.03270 -7.03208 -7.02888 -7.02845 -7.02407 -7.02392 -7.01757 -7.01745 -7.01691 -7.01665 -6.52962 -4.74626 -4.74581 -4.74526 -1.02678 -0.95466 -0.87096 -0.82110 -0.80017 -0.77626 -0.77119 -0.76689 -0.73459 -0.72051 -0.63768 -0.62578 -0.57567 -0.55524 -0.50872 -0.48161 -0.47661 -0.45194 -0.44341 -0.43883 -0.42976 -0.42387 -0.41423 -0.39961 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 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-0.000094721 0.000033583 0.000267811 0.000024281 -0.000101920 -0.000125173 0.000033835 0.000017463 -0.000082738 0.000003781 -0.000047751 -0.000209482 -0.000010872 0.000041392 0.000028279 -0.000006571 0.000021960 0.000056158 0.000019561 -0.000011660 0.000021907 -0.000002594 0.000003930 0.000019607 0.000008810 0.000003642 -0.000017804 0.000008931 -0.000006725 -0.000000870 0.000010126 0.000007286 0.000000479 0.000010566 324.3124609999999 AuxInfo=1/0/N:14,15,11,13,9,10,12,1,2,3,4,8,7,6;5/E:(8,9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1;/rA:19ClClClClCl0POO1C3C3C3CC3C3C3HHHH/rB:;;;;s4;s6;s6;;s7s9;s9;s1s2s3s9;s10;s11;s13s14;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000257815 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H4Cl5O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.3124609999999 0 1 AuxInfo=1/0/N:14,15,11,13,9,10,12,1,2,3,4,8,7,6;5/E:(8,9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1;/rA:19ClClClClCl0POO1C3C3C3CC3C3C3HHHH/rB:;;;;s4;s6;s6;;s7s9;s9;s1s2s3s9;s10;s11;s13s14;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15535.inp" -scrdir="/scratch/" chk=000257815-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 000257815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 35 31 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 1 0 0 0 0 0 0 0 0 0 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 (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| 0.000292 0.000085 0.020013 0.005073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.242202e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1804.3893869801 206 448 206 81 81 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.3124609999999 AuxInfo=1/0/N:14,15,11,13,9,10,12,1,2,3,4,8,7,6;5/E:(8,9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1;/rA:19ClClClClCl0POO1C3C3C3CC3C3C3HHHH/rB:;;;;s4;s6;s6;;s7s9;s9;s1s2s3s9;s10;s11;s13s14;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.002391 0.000000 3.003710 3.041250 0.000000 6.776673 4.360150 4.593642 0.000000 6.413551 3.822492 5.708154 3.561572 0.000000 6.259547 4.064978 4.604023 2.213304 2.252601 0.000000 4.706959 3.106023 3.036645 2.962282 3.183305 1.741865 0.000000 7.493788 5.565030 5.752267 3.241181 3.225018 1.579484 2.846552 0.000000 2.829900 2.802665 2.799476 5.210274 4.481181 3.983173 2.426982 4.934401 0.000000 4.190953 3.315738 3.309893 4.365361 3.665505 2.786402 1.421203 3.540580 1.427981 0.000000 3.041287 3.908230 3.893504 6.581655 5.450894 5.155252 3.708582 5.891582 1.416262 2.425537 0.000000 1.875603 1.873880 1.871439 5.004494 4.833882 4.407256 2.844701 5.655935 1.514506 2.558349 2.566239 0.000000 5.302888 4.617170 4.595409 5.192311 4.070353 3.239745 2.463433 3.376368 2.483438 1.409920 2.821939 3.865524 0.000000 4.439671 5.051714 5.035870 7.162830 5.724897 5.416468 4.221745 5.799718 2.466141 2.802175 1.411075 3.864632 2.440055 0.000000 5.401494 5.345912 5.326608 6.570253 5.121935 4.618236 3.742850 4.691085 2.861060 2.434478 2.447359 4.375375 1.409867 1.411192 0.000000 2.502178 4.159410 4.142565 7.349621 6.259135 6.094183 4.587458 6.931786 2.166104 3.418688 1.092316 2.769575 3.914201 2.170682 3.434088 0.000000 6.297609 5.282071 5.248469 4.975702 3.973848 2.913391 2.701070 2.568272 3.468986 2.174537 3.917208 4.732246 1.095482 3.438251 2.182764 5.009437 0.000000 4.971333 5.947708 5.932727 8.255880 6.676678 6.484131 5.315683 6.796941 3.448658 3.896312 2.169157 4.734242 3.434423 1.094192 2.178918 2.489849 4.348197 0.000000 6.450369 6.390390 6.367680 7.321826 5.737289 5.266484 4.629733 5.042310 3.955423 3.426106 3.441826 5.469703 2.171039 2.181679 1.094365 4.341093 2.510975 2.520044 0.000000 C7H4Cl5O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.3124609999999 AuxInfo=1/0/N:14,15,11,13,9,10,12,1,2,3,4,8,7,6;5/E:(8,9,10);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1;/rA:19ClClClClCl0POO1C3C3C3CC3C3C3HHHH/rB:;;;;s4;s6;s6;;s7s9;s9;s1s2s3s9;s10;s11;s13s14;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;; 0.4299431 0.2478258 0.2016255 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= 7503 NPrTT= 34774 LenC2= 6178 LenP2D= 18253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.83D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -3059.60654679573 -3058.20484031160 1.401706484132 -3059.16142190229 -0.956581590692 -3059.99513653538 -0.833714633087 -3059.88459774349 0.110538791883 -3059.97400606862 -0.089408325128 -3060.08188592696 -0.107879858340 -3060.09183193825 -0.009946011287 -3060.09349591428 -0.001663976033 -3060.09360014420 -0.000104229924 -3060.09361297030 -0.000012826093 -3060.09400082292 -0.000387852626 -3060.09400031013 0.000000512793 -3060.09400082681 -0.000000516683 -3060.09400136262 -0.000000535808 -3060.09400156111 -0.000000198494 -3060.09400157056 -0.000000009451 -3060.09400157089 -0.000000000321 -3060.09400157112 -0.000000000238 -3060.09400157114 -0.000000000018 -3060.09400157102 0.000000000122 -3060.09400157 21 3.050554462277e+03 -1.086254793112e+04 2.947510080294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886645. IVT= 148696 IEndB= 148696 NGot= 402653184 MDV= 175201308 LenX= 175201308 LenY= 175158431 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= 21321 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231744116. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.69D-14 1.67D-09 XBig12= 5.64D+02 1.57D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.69D-14 1.67D-09 XBig12= 1.87D+02 2.78D+00. 57 vectors produced by pass 2 Test12= 1.69D-14 1.67D-09 XBig12= 1.62D+00 3.35D-01. 57 vectors produced by pass 3 Test12= 1.69D-14 1.67D-09 XBig12= 4.54D-03 1.64D-02. 56 vectors produced by pass 4 Test12= 1.69D-14 1.67D-09 XBig12= 2.87D-06 1.61D-04. 23 vectors produced by pass 5 Test12= 1.69D-14 1.67D-09 XBig12= 3.79D-10 2.77D-06. 3 vectors produced by pass 6 Test12= 1.69D-14 1.67D-09 XBig12= 8.54D-14 4.55D-08. 1 vectors produced by pass 7 Test12= 1.69D-14 1.67D-09 XBig12= 2.01D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 311 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.796 24.473 181.615 5.059 1.918 121.093 376.845 44.120 400.570 17.697 -0.302 287.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT979.100S 2018-02-22T18:43:58.000+01:00 -100.74537 -100.73865 -100.73351 -100.72725 -100.72659 -76.55985 -18.86285 -18.81898 -10.09681 -10.02409 -9.97992 -9.95259 -9.95224 -9.95192 -9.94714 -9.22331 -9.21650 -9.21239 -9.20593 -9.20524 -7.04994 -7.04252 -7.03897 -7.03521 -7.03497 -7.03270 -7.03209 -7.02888 -7.02845 -7.02407 -7.02392 -7.01757 -7.01745 -7.01691 -7.01666 -6.52962 -4.74626 -4.74581 -4.74526 -1.02678 -0.95466 -0.87096 -0.82110 -0.80017 -0.77626 -0.77119 -0.76689 -0.73459 -0.72051 -0.63768 -0.62578 -0.57567 -0.55524 -0.50872 -0.48161 -0.47661 -0.45194 -0.44341 -0.43883 -0.42976 -0.42387 -0.41423 -0.39961 -0.37885 -0.36117 -0.35504 -0.33963 -0.32526 -0.32098 -0.31654 -0.31292 -0.30705 -0.30686 -0.30002 -0.29692 -0.29530 -0.28893 -0.27885 -0.27144 -0.26708 -0.25581 -0.18917 -0.10486 -0.10155 -0.10029 -0.07609 -0.06545 -0.06120 -0.02554 0.00104 0.05703 0.07264 0.10356 0.11838 0.11999 0.13220 0.15132 0.19818 0.20916 0.21223 0.23353 0.23550 0.27458 0.28862 0.29326 0.30398 0.32199 0.32598 0.33340 0.33611 0.34936 0.35586 0.35942 0.36665 0.38075 0.38595 0.40220 0.41309 0.42328 0.42796 0.45541 0.46414 0.50539 0.51918 0.53443 0.55618 0.56628 0.57477 0.57710 0.59341 0.59769 0.60572 0.60989 0.62541 0.64012 0.64829 0.65955 0.67630 0.68159 0.68978 0.70124 0.70412 0.71404 0.71838 0.73928 0.75494 0.76733 0.77361 0.80252 0.84994 0.85919 0.88668 0.89779 0.93332 0.93814 0.96009 0.97825 0.98515 1.04072 1.08842 1.12469 1.13873 1.21272 1.28631 1.39669 1.42966 1.65200 4.51087 4.57382 4.63613 5.80570 5.82126 5.83350 5.84720 5.85050 5.85615 5.85757 5.87341 5.88355 5.88850 5.88994 5.89758 5.90023 5.91045 5.93059 6.12640 8.53069 8.55876 8.60886 8.68605 8.73733 22.22578 22.45291 22.53239 22.53709 22.61662 22.63499 22.73201 41.38126 41.47563 166.46377 217.38715 217.42394 217.49038 217.56420 217.62425 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl P O O C C C C C C C H H H H 0.091899 0.106261 0.117048 -0.092701 -0.123826 0.886835 -0.481464 -0.493438 0.483264 0.311494 -0.313786 -0.781633 -0.316105 -0.228770 -0.209047 0.263899 0.286299 0.245975 0.247795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl Cl P O O C C C C C C C 0.091899 0.106261 0.117048 -0.092701 -0.123826 0.886835 -0.481464 -0.493438 0.483264 0.311494 -0.049886 -0.781633 -0.029805 0.017205 0.038748 0.00000 9.88105174e-01 1.39801833e+00 7.30383537e-02 1.91796223e+02 2.44726011e+01 1.81614803e+02 5.05874071e+00 1.91793527e+00 1.21093097e+02 -5.3247 -3.8530 -0.0029 -0.0023 0.0021 5.3514 15.8517 33.2384 50.7114 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 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 15.7573 33.2271 50.6897 58.5597 97.3785 113.6186 130.3652 146.7462 160.8779 192.8065 218.1762 240.4221 248.2747 256.5523 273.6972 283.1802 324.8496 369.5864 375.8313 444.1196 456.5291 462.5256 517.6449 553.9144 606.4910 645.7252 666.8937 719.7061 749.7440 779.6556 797.1689 869.9354 884.0369 963.9928 995.8543 1044.4802 1054.6992 1092.0040 1171.3442 1184.4489 1207.8768 1282.7139 1371.9963 1428.7458 1466.0080 1578.8801 1596.3297 3145.8390 3156.5600 3172.9195 3187.5359 19.9674 20.2628 21.9104 12.5892 5.8958 21.5676 11.8411 11.8774 18.5215 17.8184 15.2336 15.0400 12.7720 16.1307 15.5345 25.2725 5.7560 19.9738 13.9179 12.4946 4.6278 11.8881 5.6946 5.7580 7.5182 10.6842 6.1050 10.0727 3.1197 1.4705 7.0432 7.4588 1.4497 1.3755 1.3438 5.6857 3.2362 3.5148 2.1608 1.0597 3.1733 1.4357 10.7947 2.1719 2.4211 6.3382 6.5553 1.0881 1.0911 1.0959 1.0973 0.0029 0.0132 0.0332 0.0254 0.0329 0.1640 0.1186 0.1507 0.2824 0.3903 0.4272 0.5122 0.4638 0.6255 0.6856 1.1941 0.3579 1.6075 1.1583 1.4520 0.5683 1.4984 0.8990 1.0409 1.6293 2.6248 1.5997 3.0740 1.0332 0.5266 2.6371 3.3258 0.6675 0.7531 0.7852 3.6545 2.1210 2.4695 1.7468 0.8759 2.7277 1.3918 11.9720 2.6121 3.0658 9.3093 9.8421 6.3447 6.4052 6.5004 6.5689 0.5349 0.3096 0.8120 0.3673 0.1145 0.1660 0.4440 1.6339 6.3718 3.0153 4.8988 4.4001 2.1696 2.0771 10.6980 3.6292 3.1644 10.0791 31.4409 72.9924 22.0585 71.4754 41.0622 21.6088 21.8412 58.2599 135.4099 137.8028 96.8439 20.2055 69.1564 48.9474 4.9508 0.9464 0.3276 65.0711 24.6144 26.5366 39.1975 1.9293 61.8897 14.1575 1.8836 36.8953 24.2669 3.0100 15.1120 2.7761 2.7756 6.0866 7.5789 17 17 17 17 17 15 8 8 6 6 6 6 6 6 6 1 1 1 1 -0.06 -0.05 0.03 -0.11 -0.15 -0.20 0.08 0.12 -0.16 0.11 -0.16 0.33 0.11 0.40 -0.08 0.00 -0.03 -0.06 0.00 0.02 -0.10 -0.10 -0.21 -0.23 -0.03 -0.02 0.04 -0.02 0.00 0.01 -0.05 -0.03 0.17 -0.03 -0.03 -0.06 -0.02 0.01 0.10 -0.05 -0.02 0.26 -0.04 0.00 0.22 -0.06 -0.04 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