Gaussian 09 GINC-KIMIK2025 CBGUSER 000270841 EM64L-G09RevD.01 16-Mar-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 237.94156099999992 0 1 AuxInfo=1/0/N:10,11,13,12,8,9,1,2,7,6,5,4,3/E:(1,2)(7,8)/CRV:10.1,13.4/rA:26ClClP4OOO1OCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s4;s1s2s3;s8;s8;s5;s7s12;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8325.inp" -scrdir="/scratch/" chk=000270841.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 000270841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 5 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 9 9 4 5 6 9 8 12 13 26 10 11 14 15 16 17 18 19 20 21 13 22 23 24 25 1.7658 1.7636 1.6246 1.6403 1.4786 1.9487 1.4804 1.4531 1.4293 0.9876 1.5187 1.5203 1.1145 1.1186 1.0966 1.1024 1.0982 1.0946 1.1005 1.0989 1.532 1.1133 1.1041 1.1078 1.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 4 5 5 6 3 3 13 4 4 4 10 10 11 1 1 1 2 2 3 8 8 8 16 16 17 8 8 8 19 19 20 5 5 5 13 13 22 7 7 7 12 12 24 3 3 3 3 3 3 4 5 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 9 6 9 9 8 12 26 10 11 14 11 14 14 2 3 15 3 15 15 16 17 18 17 18 18 19 20 21 20 21 21 13 22 23 22 23 23 12 24 25 24 25 25 101.6305 118.8943 103.5119 118.2814 99.4288 112.3758 117.5959 116.2867 109.768 108.9675 101.1713 108.9174 113.9921 111.9781 111.1626 107.4524 112.1362 108.2504 112.5976 108.197 108.0612 111.3238 112.3771 111.6247 106.9755 107.1804 107.0596 111.815 110.6278 111.3757 108.3938 108.1591 106.2544 110.0964 100.4737 112.1595 111.1548 112.7327 109.5875 110.6905 109.2708 103.3042 113.1301 111.2678 108.7024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 6 9 4 6 9 4 4 4 5 5 5 6 6 6 3 3 3 3 3 3 26 26 26 4 4 4 11 11 11 14 14 14 4 4 4 10 10 10 14 14 14 5 5 5 22 22 22 23 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 12 12 12 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 8 8 8 12 12 12 1 2 15 1 2 15 1 2 15 10 11 14 13 22 23 12 24 25 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 7 24 25 7 24 25 7 24 25 -166.0343 -34.2669 91.17 113.8218 -18.3172 -140.1571 -12.7355 108.5977 -131.9623 -117.2178 4.1154 123.5553 116.7838 -121.883 -2.4431 78.9161 -160.6773 -43.5041 82.1136 -160.6002 -44.2789 -53.5145 71.7163 -172.7065 166.8021 -73.2207 47.0765 54.6414 174.6187 -65.0841 -72.641 47.3362 167.6334 178.5994 57.6791 -60.2583 -64.6227 174.4571 56.5196 63.08 -57.8403 -175.7777 65.5289 -57.4925 179.7947 -44.9058 -167.9272 69.36 -168.4018 68.5768 -54.136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 32187 LenC2= 6113 LenP2D= 18701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.77D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00178 0.00190 0.00279 0.00321 0.00442 0.00484 0.00887 0.01385 0.04069 0.05088 0.05300 0.05570 0.05673 0.05726 0.05772 0.05884 0.05965 0.06185 0.06266 0.07471 0.07490 0.07920 0.09694 0.11154 0.11794 0.12214 0.13012 0.13737 0.14143 0.15498 0.15623 0.16026 0.16036 0.16092 0.16130 0.16360 0.16750 0.17123 0.17965 0.18554 0.19771 0.22534 0.23491 0.24205 0.24863 0.26695 0.26992 0.28114 0.30482 0.30655 0.30974 0.31952 0.32121 0.32321 0.32690 0.32885 0.33019 0.33485 0.33714 0.33732 0.33882 0.34043 0.34278 0.35084 0.35240 0.39397 0.42052 0.43155 0.45748 0.50124 0.70196 RFO step: Lambda=-4.34334977D-08. 1 2 3 0.00208368 0.00000465 0.00000000 0.00000143 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.51058 3.49424 3.25312 3.25602 3.00967 3.59838 2.86789 2.82267 2.76035 1.87595 2.89718 2.89030 2.09231 2.07372 2.08935 2.08635 2.08754 2.08891 2.08381 2.08586 2.88769 2.08955 2.08929 2.09760 2.08541 1.80508 2.02433 1.83885 2.05951 1.68943 2.00365 2.08587 2.10439 1.87772 1.90265 1.81957 1.87898 1.99597 1.92184 1.93853 1.94466 1.89068 1.87220 1.96469 1.88062 1.90860 1.91742 1.93523 1.92631 1.88415 1.88879 1.91089 1.91641 1.93246 1.92765 1.89722 1.89474 1.89460 1.81993 1.90396 1.90824 1.93745 1.95826 1.93208 1.94745 1.94595 1.84915 1.90616 1.91403 1.89983 -2.46612 -0.18340 2.05333 1.16136 -1.10014 3.03965 -1.23594 0.92240 3.01212 -3.08552 -0.92718 1.16254 1.01313 -3.11171 -1.02200 1.49428 -2.65043 -0.59021 -2.88340 -0.81253 1.30256 -0.93447 1.20219 -3.01669 3.07366 -1.12829 0.99225 1.04515 3.12638 -1.03627 -1.15186 0.92938 3.04991 3.12669 1.03161 -1.06751 -1.08045 3.10765 1.00852 1.10780 -0.98728 -3.08641 1.11379 -1.04553 -3.12606 -0.93408 -3.09340 1.10925 -3.10613 1.01774 -1.06279 -0.00003 0.00003 0.00002 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00004 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00038 0.00021 0.00015 -0.00004 0.00010 -0.00003 0.00000 -0.00031 -0.00005 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00037 -0.00001 -0.00026 -0.00022 -0.00025 0.00033 -0.00009 0.00036 0.00001 0.00034 -0.00021 -0.00004 -0.00010 0.00001 -0.00001 0.00006 0.00024 0.00017 -0.00017 -0.00015 -0.00015 -0.00017 0.00005 0.00012 -0.00005 -0.00002 0.00006 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00021 0.00013 0.00005 -0.00017 -0.00011 -0.00009 0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00228 0.00230 0.00251 0.00163 0.00148 0.00135 -0.00038 -0.00025 -0.00064 -0.00064 -0.00050 -0.00089 -0.00037 -0.00023 -0.00063 -0.00280 -0.00285 -0.00298 -0.00022 -0.00023 -0.00024 -0.00027 -0.00021 -0.00022 0.00112 0.00098 0.00117 0.00120 0.00106 0.00126 0.00128 0.00114 0.00134 -0.00023 -0.00023 -0.00022 0.00000 0.00000 0.00001 -0.00007 -0.00007 -0.00006 0.00012 0.00006 0.00007 -0.00007 -0.00013 -0.00012 0.00026 0.00020 0.00020 -0.00003 0.00002 0.00007 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00006 0.00002 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00006 0.00008 -0.00016 0.00005 0.00014 -0.00007 0.00009 0.00004 0.00012 0.00013 -0.00009 0.00000 0.00004 0.00000 -0.00009 0.00001 -0.00012 0.00005 -0.00002 -0.00004 0.00013 0.00007 -0.00007 -0.00002 -0.00006 0.00004 0.00004 -0.00005 0.00001 -0.00002 -0.00001 0.00004 0.00003 -0.00006 -0.00007 0.00000 0.00003 0.00004 0.00005 0.00003 -0.00007 0.00010 0.00005 -0.00007 -0.00003 0.00041 0.00049 0.00033 0.00043 0.00033 0.00029 -0.00050 -0.00060 -0.00057 -0.00046 -0.00055 -0.00052 -0.00057 -0.00067 -0.00064 -0.00149 -0.00142 -0.00157 -0.00035 -0.00038 -0.00036 0.00015 0.00018 0.00016 0.00004 -0.00003 -0.00004 0.00005 -0.00003 -0.00004 0.00013 0.00005 0.00004 -0.00036 -0.00033 -0.00036 -0.00024 -0.00021 -0.00024 -0.00027 -0.00024 -0.00027 -0.00040 -0.00037 -0.00031 -0.00029 -0.00026 -0.00021 -0.00042 -0.00039 -0.00033 -0.00041 0.00024 0.00023 -0.00008 0.00006 -0.00004 0.00000 -0.00031 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00031 0.00007 -0.00042 -0.00016 -0.00011 0.00026 0.00000 0.00040 0.00013 0.00047 -0.00030 -0.00004 -0.00005 0.00001 -0.00009 0.00006 0.00012 0.00022 -0.00018 -0.00019 -0.00002 -0.00010 -0.00001 0.00011 -0.00011 0.00002 0.00010 -0.00005 0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00016 0.00006 0.00005 -0.00014 -0.00006 -0.00004 0.00004 -0.00004 0.00006 0.00007 -0.00011 -0.00004 0.00269 0.00279 0.00283 0.00205 0.00180 0.00165 -0.00089 -0.00084 -0.00121 -0.00109 -0.00105 -0.00141 -0.00094 -0.00090 -0.00127 -0.00429 -0.00427 -0.00454 -0.00056 -0.00062 -0.00060 -0.00012 -0.00003 -0.00006 0.00116 0.00095 0.00113 0.00125 0.00103 0.00122 0.00140 0.00119 0.00137 -0.00060 -0.00056 -0.00058 -0.00024 -0.00020 -0.00022 -0.00035 -0.00031 -0.00033 -0.00028 -0.00031 -0.00024 -0.00037 -0.00040 -0.00033 -0.00016 -0.00019 -0.00012 3.51018 3.49447 3.25335 3.25594 3.00973 3.59834 2.86789 2.82236 2.76036 1.87595 2.89719 2.89031 2.09232 2.07372 2.08937 2.08636 2.08752 2.08892 2.08380 2.08585 2.88771 2.08955 2.08932 2.09760 2.08542 1.80539 2.02440 1.83843 2.05935 1.68932 2.00390 2.08587 2.10478 1.87784 1.90312 1.81927 1.87894 1.99592 1.92185 1.93843 1.94473 1.89080 1.87243 1.96451 1.88043 1.90858 1.91732 1.93521 1.92641 1.88403 1.88881 1.91098 1.91636 1.93247 1.92764 1.89721 1.89479 1.89461 1.82009 1.90402 1.90829 1.93731 1.95820 1.93204 1.94749 1.94591 1.84922 1.90623 1.91392 1.89979 -2.46342 -0.18061 2.05617 1.16342 -1.09834 3.04130 -1.23682 0.92156 3.01091 -3.08661 -0.92823 1.16112 1.01219 -3.11261 -1.02326 1.48999 -2.65470 -0.59475 -2.88396 -0.81315 1.30196 -0.93459 1.20216 -3.01675 3.07482 -1.12734 0.99338 1.04639 3.12742 -1.03505 -1.15045 0.93057 3.05129 3.12610 1.03105 -1.06809 -1.08069 3.10744 1.00830 1.10746 -0.98759 -3.08673 1.11351 -1.04584 -3.12630 -0.93445 -3.09380 1.10892 -3.10629 1.01755 -1.06291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.008470 0.002084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.592019e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 5 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 9 9 4 5 6 9 8 12 13 26 10 11 14 15 16 17 18 19 20 21 13 22 23 24 25 1.8577 1.8491 1.7215 1.723 1.5926 1.9042 1.5176 1.4937 1.4607 0.9927 1.5331 1.5295 1.1072 1.0974 1.1056 1.104 1.1047 1.1054 1.1027 1.1038 1.5281 1.1057 1.1056 1.11 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 4 5 5 6 3 3 13 4 4 4 10 10 11 1 1 1 2 2 3 8 8 8 16 16 17 8 8 8 19 19 20 5 5 5 13 13 22 7 7 7 12 12 24 3 3 3 3 3 3 4 5 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 9 6 9 9 8 12 26 10 11 14 11 14 14 2 3 15 3 15 15 16 17 18 17 18 18 19 20 21 20 21 21 13 22 23 22 23 23 12 24 25 24 25 25 103.4235 115.9855 105.3585 118.0012 96.7974 114.8004 119.5117 120.5724 107.5852 109.0137 104.2536 107.6575 114.3606 110.1131 111.0693 111.421 108.3282 107.2694 112.5684 107.7516 109.3548 109.8598 110.8802 110.3692 107.9536 108.2198 109.4857 109.8022 110.7218 110.4461 108.7028 108.5608 108.5525 104.2745 109.0888 109.3343 111.0078 112.2 110.6999 111.5807 111.4945 105.9486 109.2148 109.6658 108.8521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 5 6 9 4 6 9 4 4 4 5 5 5 6 6 6 3 3 3 3 3 3 26 26 26 4 4 4 11 11 11 14 14 14 4 4 4 10 10 10 14 14 14 5 5 5 22 22 22 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 4 4 4 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 12 12 12 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 8 8 8 12 12 12 1 2 15 1 2 15 1 2 15 10 11 14 13 22 23 12 24 25 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 7 24 25 7 24 25 7 24 -141.2981 -10.5078 117.6474 66.5411 -63.0333 174.1593 -70.814 52.8497 172.5818 -176.7873 -53.1235 66.6085 58.0482 -178.2881 -58.556 85.6159 -151.8584 -33.8164 -165.2066 -46.5548 74.6313 -53.541 68.8801 -172.8438 176.1079 -64.6461 56.8517 59.8825 179.1285 -59.3737 -65.9966 53.2494 174.7471 179.1464 59.1068 -61.1641 -61.9054 178.055 57.7841 63.4725 -56.5671 -176.838 63.8153 -59.9047 -179.1101 -53.519 -177.239 63.5556 -177.968 58.3119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.94156099999992 AuxInfo=1/0/N:10,11,13,12,8,9,1,2,7,6,5,4,3/E:(1,2)(7,8)/CRV:10.1,13.4/rA:26ClClP4OOO1OCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s4;s1s2s3;s8;s8;s5;s7s12;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845404 0.000000 3.083572 3.090139 0.000000 3.015292 3.977765 1.624589 0.000000 4.003138 2.897452 1.640340 2.530707 0.000000 4.080775 4.128364 1.478571 2.673349 2.678650 0.000000 6.097132 3.775565 4.041145 5.382209 2.927614 4.303844 0.000000 3.381135 5.094632 2.656883 1.480393 3.920326 3.120779 6.651302 0.000000 1.765768 1.763638 1.948678 2.813537 2.745062 2.859579 4.443177 3.614098 0.000000 4.803409 6.180839 3.282541 2.441254 4.443468 3.188730 6.983706 1.518748 4.706063 0.000000 3.723020 5.754661 3.839090 2.318392 4.809093 4.577338 7.690234 1.520294 4.483452 2.548641 0.000000 5.393552 4.077991 2.629299 3.566942 1.453054 3.013057 2.436620 4.811702 4.001817 4.913271 5.812907 0.000000 5.927273 4.178154 3.312731 4.657131 2.447079 3.266320 1.429258 5.795160 4.272261 5.883000 6.961165 1.532011 0.000000 2.898155 4.912361 2.777203 2.122178 4.283854 3.046105 6.794304 1.114548 3.248550 2.194497 2.185625 5.257116 6.003178 0.000000 2.367746 2.365104 2.529841 3.609493 3.496694 2.874889 4.671994 4.143453 1.118563 5.085895 5.174579 4.531863 4.475994 3.540858 0.000000 5.446030 7.122848 4.312490 3.397379 5.530731 4.125587 8.061332 2.172664 5.570725 1.096628 2.785728 5.999852 6.941370 2.632934 5.875388 0.000000 5.028557 6.112845 3.098521 2.833647 4.336891 2.522297 6.547853 2.190098 4.605648 1.102357 3.510486 4.617070 5.355228 2.495574 4.788537 1.767394 0.000000 5.398821 6.473434 3.554858 2.614915 4.346001 3.604271 6.904804 2.177588 5.199445 1.098179 2.869928 4.630347 5.775191 3.106453 5.716827 1.766364 1.769598 0.000000 4.396848 6.684962 4.743644 3.315714 5.840017 5.285083 8.687903 2.178568 5.309499 2.867792 1.094572 6.799690 7.904036 2.565689 5.872333 2.669257 3.846450 3.317398 0.000000 3.056613 5.243906 3.942777 2.527394 4.808429 4.914531 7.643658 2.168220 4.134022 3.494144 1.100482 6.000463 7.104004 2.517782 4.906467 3.819191 4.341346 3.834743 1.780262 0.000000 4.480870 6.152404 4.179480 2.560387 4.836485 4.992539 7.759745 2.176412 5.076382 2.801637 1.098915 5.710927 7.015823 3.105837 5.879882 3.090402 3.840929 2.685469 1.776359 1.759451 0.000000 5.949436 4.431339 3.474534 4.139341 1.984709 4.079224 2.616672 5.484091 4.680116 5.642682 6.276155 1.113345 2.194926 6.039859 5.342131 6.721244 5.492012 5.210001 7.309761 6.394395 6.018364 0.000000 5.783947 4.930967 2.791796 3.480398 2.130864 2.856196 3.400263 4.509998 4.517947 4.288776 5.565213 1.104077 2.207558 5.064966 5.000165 5.333448 3.946727 3.888831 6.474255 5.951302 5.397923 1.811823 0.000000 5.575454 4.070721 3.033369 4.555325 2.736613 2.626287 2.077262 5.508230 3.864067 5.590083 6.808446 2.215298 1.107773 5.534668 3.818926 6.597864 4.928405 5.675873 7.673608 6.971743 7.023291 3.129952 2.654677 0.000000 7.010861 5.265204 4.274245 5.536222 3.416291 4.022083 2.000338 6.609617 5.360735 6.492678 7.797772 2.192839 1.108717 6.873857 5.509426 7.518578 5.894742 6.286588 8.715718 8.030457 7.778583 2.616496 2.538733 1.801130 0.000000 5.307306 2.836742 3.642559 4.936314 2.539698 4.174920 0.987560 6.247079 3.718353 6.784692 7.193702 2.577734 1.993191 6.339784 4.042376 7.860347 6.449985 6.775908 8.205601 7.026999 7.315955 2.753656 3.639753 2.424768 2.844483 0.000000 0.6996948 0.4330789 0.3010393 -18.75941 -18.75361 -10.02740 -9.98047 -9.96996 -9.94932 -9.89359 -9.89283 -9.21218 -9.21088 -7.03823 -7.03701 -7.02400 -7.02315 -7.02278 -7.02172 -6.49133 -4.70817 -4.70724 -4.70466 -1.02972 -0.97851 -0.94276 -0.93408 -0.87109 -0.78296 -0.73642 -0.69496 -0.63908 -0.63302 -0.59745 -0.56656 -0.52487 -0.49281 -0.47714 -0.46455 -0.45550 -0.43258 -0.42701 -0.42494 -0.41419 -0.40632 -0.37987 -0.36969 -0.35842 -0.35378 -0.34627 -0.32699 -0.32455 -0.32320 -0.31088 -0.30329 -0.29725 -0.29115 -0.28348 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73139 -100.73014 -76.51242 -18.80912 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22401 0.97431 1.01137 1.09151 0.90282 1.78912 1.80356 1.79539 0.22805 0.22700 0.22776 0.75388 0.93662 0.83171 0.61080 0.94437 0.78885 0.74385 1.22400 0.97431 1.01140 1.09258 0.90185 1.79052 1.80343 1.79406 0.22801 0.22691 0.22785 0.77081 0.93627 0.81520 0.64928 0.92863 0.75553 0.74222 1.22734 0.95337 1.02683 1.03939 0.16389 1.83012 1.83097 1.83430 0.16514 0.16522 0.16435 0.57033 0.58021 0.60903 0.27552 0.26204 0.13289 1.13235 0.85938 0.93244 0.96542 0.98787 1.20904 1.24978 0.22996 0.45946 0.48260 1.13231 0.85943 0.93247 0.94377 1.13160 1.18029 1.14351 0.37250 0.40278 0.40837 1.13252 0.85915 0.95127 1.01551 1.18339 1.16423 1.05312 0.46369 0.46515 0.33526 1.13230 0.85955 0.94428 0.89031 1.13289 1.32608 1.00082 0.41127 0.51428 0.21676 1.17451 0.81409 0.75421 0.52160 0.69588 0.93474 0.89543 0.01221 0.13267 0.03342 1.17442 0.81389 0.70278 1.00229 0.75899 0.99091 0.84418 0.09334 0.31531 0.17511 1.17420 0.81432 0.72623 0.68597 0.93671 0.92586 0.87398 0.22062 0.20979 0.13100 1.17421 0.81428 0.72792 0.68144 0.90197 0.92213 0.90469 0.16912 0.20819 0.18139 1.17443 0.81418 0.75269 0.60214 0.85861 0.88974 0.83983 0.10810 0.12134 0.16921 1.17438 0.81432 0.74949 0.58263 0.84394 0.93645 0.82377 0.10540 0.18607 0.08995 0.51403 0.26536 0.49409 0.14999 0.51062 0.26894 0.50716 0.22380 0.50911 0.26129 0.51219 0.27857 0.50911 0.24951 0.50929 0.25859 0.50619 0.23920 0.51249 0.26400 0.51199 0.25424 0.51170 0.26683 0.48424 0.16703 -3.2009 -0.2509 -0.9343 3.3439 -103.6114 -95.9317 -104.5100 0.2509 -0.4531 5.1040 -2.2604 5.4193 -3.1589 0.2509 -0.4531 5.1040 -86.1434 13.7993 -169.0382 12.8932 4.6138 -60.8088 14.2846 -3.9382 -61.8766 4.8866 -3068.2120 -724.7377 -1393.4872 43.4275 37.2920 -11.0644 -268.5113 32.3240 -278.2477 -583.9907 -639.7055 -365.9492 -75.3782 5.7997 -8.1998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.94156099999992 AuxInfo=1/0/N:10,11,13,12,8,9,1,2,7,6,5,4,3/E:(1,2)(7,8)/CRV:10.1,13.4/rA:26ClClP4OOO1OCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s4;s1s2s3;s8;s8;s5;s7s12;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.062560 0.000000 3.049882 3.122107 0.000000 3.551100 3.416305 1.721478 0.000000 4.394344 3.205666 1.723011 2.703592 0.000000 3.530511 4.550982 1.592649 2.811147 2.842887 0.000000 6.683431 4.356738 4.339537 4.384694 2.850951 5.587123 0.000000 4.107233 4.764990 2.800100 1.517623 4.029805 3.178804 5.692514 0.000000 1.857721 1.849070 1.904179 2.885446 2.715016 2.950696 4.980600 4.025860 0.000000 5.455933 5.896772 3.496028 2.483885 4.357927 3.544461 5.764985 1.533120 5.125939 0.000000 4.594873 5.077801 3.984735 2.405305 5.096426 4.609129 6.285744 1.529479 4.771414 2.573749 0.000000 5.746884 4.543510 2.796056 3.324348 1.493691 3.525217 2.471997 4.395474 4.171449 4.206878 5.503092 0.000000 6.719927 4.867051 4.023334 4.464958 2.385746 4.938576 1.460714 5.677516 4.974685 5.537106 6.585102 1.528100 0.000000 3.599143 4.971225 2.833557 2.132706 4.367439 2.779880 6.435652 1.107201 3.888091 2.178024 2.186955 4.914461 6.288488 0.000000 2.421925 2.420865 2.493022 3.828223 2.949982 3.196883 5.286648 4.956878 1.097367 5.927685 5.821962 4.412997 5.104595 4.732622 0.000000 6.106296 6.850166 4.474711 3.448543 5.445239 4.311321 6.828829 2.173612 6.027939 1.105636 2.831646 5.270383 6.600453 2.554278 6.840832 0.000000 5.502834 6.023459 3.221078 2.777900 4.002113 2.911115 5.690046 2.185394 5.025919 1.104048 3.524251 3.746338 5.188433 2.487072 5.661896 1.787146 0.000000 6.079089 5.985840 3.891785 2.706325 4.364481 4.246156 5.202609 2.179392 5.514685 1.104677 2.835222 3.967740 5.105484 3.095192 6.337487 1.790669 1.803577 0.000000 5.305556 6.130560 4.869397 3.389992 6.068538 5.234282 7.296949 2.169504 5.707209 2.845551 1.105404 6.387673 7.534216 2.547250 6.732413 2.656063 3.841279 3.217025 0.000000 3.953968 4.557031 4.050515 2.632248 5.244806 4.808459 6.513084 2.179169 4.376207 3.522263 1.102704 5.912538 6.920062 2.515681 5.455188 3.842188 4.350332 3.831148 1.794324 0.000000 5.314948 5.182084 4.362331 2.646515 5.137290 5.199650 5.806070 2.176497 5.198001 2.823043 1.103791 5.366530 6.268587 3.101846 6.256191 3.174276 3.836247 2.636244 1.793610 1.791325 0.000000 5.881309 4.801359 2.936448 2.876734 2.129334 3.690567 2.702517 3.748765 4.501563 3.378273 4.760632 1.105745 2.183860 4.445269 4.970805 4.424286 3.087069 2.962557 5.591510 5.313326 4.518022 0.000000 6.136399 5.336753 3.155161 3.953436 2.132368 3.373997 3.440619 4.811232 4.649354 4.429754 6.092639 1.105607 2.198673 5.169776 4.729661 5.409771 3.716196 4.339268 6.879287 6.563492 6.075830 1.819146 0.000000 6.816496 4.935853 4.315399 5.094272 2.605336 5.141198 2.134007 6.380231 4.995217 6.349092 7.356262 2.164177 1.110001 6.859606 4.888095 7.423871 5.902417 6.040791 8.330743 7.591597 7.134415 3.093358 2.522046 0.000000 7.724693 5.931371 4.904798 5.205818 3.365471 5.667283 2.058486 6.262800 6.021954 5.873990 7.161965 2.165162 1.103549 6.936975 6.166023 6.870624 5.498170 5.319518 8.041796 7.619959 6.759931 2.541872 2.542122 1.800430 0.000000 5.833585 3.375249 3.773544 3.863393 2.413857 5.166820 0.992708 5.284817 4.138621 5.613606 5.827385 2.590639 1.998837 5.959968 4.484009 6.696627 5.595170 5.177870 6.889317 5.909298 5.434913 2.871290 3.625304 2.440347 2.876369 0.000000 0.5313021 0.4197246 0.3113774 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 32187 LenC2= 6072 LenP2D= 18464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.86D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1797.26467362166 -1796.54596403776 0.718709583902 -1797.44713397340 -0.901169935637 -1797.62664351815 -0.179509544753 -1797.68691348381 -0.060269965656 -1797.71636543573 -0.029451951922 -1797.71856706560 -0.002201629868 -1797.71878164511 -0.000214579512 -1797.71879221905 -0.000010573941 -1797.71879687013 -0.000004651082 -1797.71895073633 -0.000153866193 -1797.71895107799 -0.000000341660 -1797.71895109599 -0.000000018001 -1797.71895151041 -0.000000414428 -1797.71895155713 -0.000000046716 -1797.71895155839 -0.000000001257 -1797.71895155853 -0.000000000137 -1797.71895155852 0.000000000001 -1797.71895156 18 1.792899658743e+03 -6.877176912785e+03 1.975214838349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25932149e+00 -9.86974101e-02 -3.67578900e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040081286 0.008189691 0.017965533 0.040686558 -0.004718039 0.021480428 0.007711514 0.015297594 0.105383015 -0.022382343 -0.024396756 0.009569130 0.013821403 -0.016519078 0.013438886 0.005290087 0.045987139 -0.117134471 0.018336797 0.002216257 0.018524717 -0.014739008 -0.005511251 0.004650879 0.003677926 0.013992462 -0.037126721 0.000333529 0.002252574 -0.014046651 -0.006476735 0.000672989 0.007023710 0.017750731 -0.021287521 -0.005512947 0.002846726 -0.003583217 -0.011542108 -0.001276281 -0.003831047 -0.001272835 -0.002154685 -0.012191200 0.002314305 -0.006373710 0.001576369 0.000411926 0.001676592 0.001859573 0.001311596 0.000328582 -0.004445217 0.003787997 -0.006192742 0.002355848 -0.002471966 0.000549165 0.002845198 0.000877488 0.001610798 -0.003259100 -0.003748411 0.002824706 0.003555589 -0.009771696 -0.001673551 0.001199062 -0.001653562 -0.007147800 -0.003220289 -0.004322942 -0.007299462 -0.000909631 -0.001176251 -0.001647510 0.001872001 0.003040952 0.117134471 0.021967626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1797.76378941997 -1797.76385446581 -0.000065045840 -1797.76385361887 0.000000846937 -1797.76386521775 -0.000011598879 -1797.76386533084 -0.000000113085 -1797.76386527542 0.000000055420 -1797.76386552073 -0.000000245310 -1797.76386554219 -0.000000021457 -1797.76386554414 -0.000000001952 -1797.76386554419 -0.000000000050 -1797.76386554424 -0.000000000054 -1797.76386554 11 1.791631331924e+03 -6.776389487797e+03 1.925814480551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.734114 -100.732360 -76.515367 -18.812850 -18.804130 -18.763665 -18.758950 -10.042107 -9.977214 -9.973033 -9.956622 -9.899645 -9.898028 -9.212532 -9.210788 -7.039171 -7.037480 -7.024369 -7.023871 -7.022733 -7.021969 -6.486360 -4.703141 -4.702807 -4.701123 -0.983797 -0.946461 -0.925364 -0.894495 -0.841558 -0.773329 -0.727444 -0.700292 -0.646534 -0.636502 -0.585081 -0.563883 -0.523616 -0.489552 -0.468755 -0.455303 -0.441156 -0.435485 -0.419991 -0.415485 -0.408062 -0.387013 -0.380472 -0.374704 -0.357991 -0.353973 -0.343471 -0.326516 -0.320108 -0.311197 -0.301694 -0.298978 -0.291538 -0.284957 -0.282449 -0.277818 -0.264069 -0.255055 -0.251691 -0.221938 -0.090654 -0.061751 -0.055879 -0.000842 0.023173 0.037686 0.057671 0.071763 0.086842 0.090073 0.098316 0.109948 0.112124 0.116850 0.127463 0.129380 0.146727 0.157097 0.159783 0.173551 0.177982 0.182663 0.188025 0.194811 0.209877 0.232905 0.259633 0.266147 0.270147 0.273322 0.285411 0.297423 0.308093 0.314824 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3.174387 2.961222 3.028957 2.616488 3.085204 2.639144 2.608738 2.663112 2.757899 2.739933 2.976060 3.056109 2.731372 2.725597 2.860936 4.926790 4.901914 4.796738 5.316341 11.493610 11.505477 11.481694 16.523165 16.608380 16.523695 16.533308 16.526946 16.559505 25.395892 34.734684 34.766046 57.409040 57.395355 57.411168 57.378908 57.377151 57.393140 105.851554 105.851156 105.851914 105.844975 431.447771 561.672960 561.766666 1.791631331924D+03 PT4856.200S 2018-03-16T12:54:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl P O O O O C C C C C C H H H H H H H H H H H H H 0.115020 0.125502 1.426846 -0.508301 -0.507039 -0.623272 -0.428534 0.031228 -0.871222 -0.698671 -0.685341 -0.330262 -0.306402 0.220602 0.355926 0.220440 0.269044 0.229597 0.209239 0.241380 0.232120 0.254613 0.223510 0.233776 0.221475 0.348728 0.00000 -18.76367 -18.75895 -10.04211 -9.97721 -9.97303 -9.95662 -9.89965 -9.89803 -9.21253 -9.21079 -7.03917 -7.03748 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73411 -100.73236 -76.51537 -18.81285 -18.80413 -18.76367 -18.75895 -10.04211 -9.97721 -9.97303 -9.95662 -9.89965 -9.89803 -9.21253 -9.21079 -7.03917 -7.03748 -7.02437 -7.02387 -7.02273 -7.02197 -6.48636 -4.70314 -4.70281 -4.70112 -0.98380 -0.94646 -0.92536 -0.89449 -0.84156 -0.77333 -0.72744 -0.70029 -0.64653 -0.63650 -0.58508 -0.56388 -0.52362 -0.48955 -0.46876 -0.45530 -0.44116 -0.43548 -0.41999 -0.41549 -0.40806 -0.38701 -0.38047 -0.37470 -0.35799 -0.35397 -0.34347 -0.32652 -0.32011 -0.31120 -0.30169 -0.29898 -0.29154 -0.28496 -0.28245 -0.27782 -0.26407 -0.25505 -0.25169 -0.22194 -0.09065 -0.06175 -0.05588 -0.00084 0.02317 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74387 1.22397 0.97470 1.01148 1.09465 0.91580 1.78653 1.79886 1.80111 0.22873 0.22780 0.22754 0.71558 0.87183 0.90133 0.61324 0.87679 0.92456 0.74387 1.22398 0.97464 1.01162 1.09460 0.91210 1.79931 1.79737 1.78984 0.22765 0.22775 0.22861 0.87883 0.85481 0.75600 0.87578 0.82969 0.70218 0.74229 1.22725 0.95475 1.02599 1.04960 0.24344 1.82785 1.82921 1.83170 0.16595 0.16559 0.16453 0.53338 0.55201 0.58813 0.27195 0.26234 0.21502 1.13248 0.85933 0.93974 0.97015 1.02753 1.13033 1.22761 0.30298 0.44185 0.48823 1.13243 0.85940 0.93448 0.96346 1.06976 1.15491 1.17644 0.40748 0.41643 0.42966 1.13275 0.85902 0.96686 1.01785 1.14766 1.12424 1.03182 0.46222 0.45664 0.39560 1.13236 0.85950 0.94766 0.90506 1.30745 1.15393 0.97479 0.50782 0.41933 0.23321 1.17456 0.81410 0.75443 0.53361 0.66800 0.95003 0.88614 0.02753 0.11865 0.04423 1.17458 0.81392 0.71205 0.97331 0.81513 0.90127 0.80386 0.17059 0.23056 0.15756 1.17424 0.81435 0.72815 0.68002 0.92687 0.91055 0.88013 0.22567 0.18383 0.14244 1.17423 0.81432 0.72757 0.68568 0.90788 0.91769 0.89202 0.17913 0.20443 0.16048 1.17447 0.81417 0.75343 0.60618 0.92937 0.80985 0.83236 0.09448 0.10119 0.12495 1.17440 0.81427 0.74536 0.59784 0.89999 0.92331 0.76800 0.10814 0.18044 0.08871 0.51478 0.24892 0.49991 0.13105 0.50700 0.27513 0.50829 0.24678 0.50758 0.27189 0.50698 0.28603 0.50859 0.25168 0.50770 0.26404 0.51048 0.24777 0.51145 0.26192 0.51153 0.27980 0.51284 0.27068 0.48117 0.16289 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl P O O O O C C C C C C H H H H H H H H H H H H H 0.061627 0.071364 1.349021 -0.520231 -0.544455 -0.594662 -0.441106 0.028710 -0.752832 -0.666252 -0.663435 -0.240457 -0.300440 0.236303 0.369041 0.217869 0.244934 0.220528 0.206993 0.239735 0.228261 0.241756 0.226630 0.208669 0.216483 0.355946 0.00000 -4.19987426e-01 -2.28575335e-01 -4.64550022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0675 -0.5810 -1.1808 1.6945 -94.4335 -105.7403 -101.8148 11.1335 -5.5133 8.3539 6.2293 -5.0775 -1.1519 11.1335 -5.5133 8.3539 22.6107 -62.4901 -164.5513 11.5728 -17.5091 -67.5139 34.7639 -43.3598 -52.3865 7.4650 -2165.7048 -1557.2081 -1457.5090 223.6338 24.5589 222.3999 -316.1690 75.2579 -370.7300 -674.8617 -586.9609 -510.7897 -73.4076 -2.7941 39.3557 0 -1797.7638655 6.921E-9 2.088E-5 4.6313645,-3.7749628,-0.8564018,8.2774623,-4.0989961,6.2109435 C01 [X(C6H13Cl2O4P1)] -0.4199874 -0.2285753 -0.46455 @ 0.000018143 -0.000020480 -0.000022212 0.000013979 -0.000010421 0.000017561 0.000029929 0.000053597 -0.000078797 -0.000017964 0.000013502 0.000051139 -0.000031863 -0.000020400 0.000003525 0.000004442 -0.000019829 0.000052716 -0.000000772 0.000007494 0.000010474 0.000012710 -0.000040295 -0.000046144 -0.000039315 0.000038175 -0.000011861 0.000010730 -0.000038332 0.000017529 0.000013015 -0.000006267 0.000024094 -0.000004598 -0.000031793 -0.000022261 -0.000016298 0.000010868 -0.000010626 -0.000012158 -0.000000574 0.000007477 0.000008900 -0.000004478 0.000007258 -0.000010100 0.000009983 -0.000006831 -0.000003656 0.000012891 -0.000004857 -0.000003616 0.000019009 0.000001092 -0.000005118 0.000002946 -0.000003773 -0.000001585 0.000000820 -0.000001726 0.000003443 0.000006417 -0.000004403 0.000010878 -0.000004349 0.000014243 0.000011641 0.000021026 0.000004462 0.000009852 -0.000003124 0.000002418 -0.000001798 0.000001792 -0.000007747 0.000001178 0.000001823 0.000007249 237.94156099999992 AuxInfo=1/0/N:10,11,13,12,8,9,1,2,7,6,5,4,3/E:(1,2)(7,8)/CRV:10.1,13.4/rA:26ClClP4OOO1OCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s4;s1s2s3;s8;s8;s5;s7s12;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000270841 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H13Cl2O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.94156099999992 0 1 AuxInfo=1/0/N:10,11,13,12,8,9,1,2,7,6,5,4,3/E:(1,2)(7,8)/CRV:10.1,13.4/rA:26ClClP4OOO1OCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s4;s1s2s3;s8;s8;s5;s7s12;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9700.inp" -scrdir="/scratch/" chk=000270841-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000076 0.086773 0.033639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.659867e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.1797905782 180 400 180 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.94156099999992 AuxInfo=1/0/N:10,11,13,12,8,9,1,2,7,6,5,4,3/E:(1,2)(7,8)/CRV:10.1,13.4/rA:26ClClP4OOO1OCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s4;s1s2s3;s8;s8;s5;s7s12;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.062561 0.000000 3.049882 3.122108 0.000000 3.551100 3.416306 1.721478 0.000000 4.394344 3.205667 1.723012 2.703592 0.000000 3.530511 4.550982 1.592649 2.811147 2.842887 0.000000 6.683431 4.356738 4.339537 4.384694 2.850950 5.587122 0.000000 4.107233 4.764991 2.800101 1.517623 4.029805 3.178804 5.692514 0.000000 1.857722 1.849070 1.904179 2.885446 2.715016 2.950697 4.980599 4.025861 0.000000 5.455932 5.896772 3.496027 2.483885 4.357926 3.544461 5.764984 1.533120 5.125939 0.000000 4.594873 5.077801 3.984735 2.405305 5.096427 4.609129 6.285744 1.529479 4.771415 2.573748 0.000000 5.746884 4.543510 2.796056 3.324348 1.493690 3.525217 2.471997 4.395474 4.171449 4.206877 5.503093 0.000000 6.719927 4.867051 4.023334 4.464958 2.385745 4.938576 1.460714 5.677517 4.974684 5.537106 6.585102 1.528100 0.000000 3.599142 4.971225 2.833557 2.132706 4.367439 2.779881 6.435652 1.107201 3.888092 2.178024 2.186955 4.914461 6.288489 0.000000 2.421925 2.420865 2.493022 3.828223 2.949983 3.196883 5.286648 4.956878 1.097366 5.927684 5.821961 4.412997 5.104594 4.732622 0.000000 6.106295 6.850167 4.474711 3.448543 5.445239 4.311322 6.828829 2.173612 6.027940 1.105637 2.831646 5.270383 6.600454 2.554279 6.840832 0.000000 5.502833 6.023459 3.221078 2.777899 4.002113 2.911115 5.690045 2.185394 5.025919 1.104048 3.524251 3.746338 5.188434 2.487072 5.661895 1.787146 0.000000 6.079089 5.985841 3.891785 2.706325 4.364481 4.246157 5.202609 2.179392 5.514686 1.104677 2.835222 3.967741 5.105485 3.095192 6.337487 1.790669 1.803577 0.000000 5.305556 6.130561 4.869398 3.389992 6.068538 5.234283 7.296949 2.169504 5.707210 2.845552 1.105404 6.387674 7.534217 2.547250 6.732412 2.656064 3.841280 3.217026 0.000000 3.953968 4.557031 4.050515 2.632248 5.244806 4.808460 6.513084 2.179169 4.376208 3.522263 1.102704 5.912538 6.920062 2.515681 5.455187 3.842189 4.350332 3.831149 1.794324 0.000000 5.314948 5.182084 4.362330 2.646515 5.137290 5.199651 5.806069 2.176498 5.198001 2.823043 1.103791 5.366530 6.268588 3.101845 6.256190 3.174277 3.836248 2.636244 1.793610 1.791325 0.000000 5.881309 4.801360 2.936449 2.876735 2.129334 3.690568 2.702517 3.748765 4.501563 3.378273 4.760632 1.105745 2.183861 4.445270 4.970805 4.424287 3.087069 2.962557 5.591511 5.313326 4.518022 0.000000 6.136399 5.336754 3.155161 3.953436 2.132368 3.373996 3.440619 4.811232 4.649354 4.429753 6.092639 1.105607 2.198674 5.169776 4.729661 5.409771 3.716195 4.339267 6.879287 6.563492 6.075830 1.819146 0.000000 6.816496 4.935852 4.315400 5.094272 2.605336 5.141198 2.134007 6.380231 4.995216 6.349091 7.356262 2.164177 1.110001 6.859606 4.888095 7.423872 5.902416 6.040791 8.330744 7.591597 7.134415 3.093358 2.522047 0.000000 7.724692 5.931370 4.904798 5.205818 3.365470 5.667283 2.058487 6.262800 6.021954 5.873989 7.161965 2.165161 1.103550 6.936975 6.166023 6.870624 5.498170 5.319518 8.041796 7.619959 6.759931 2.541872 2.542122 1.800429 0.000000 5.833585 3.375249 3.773544 3.863393 2.413857 5.166820 0.992708 5.284817 4.138621 5.613605 5.827385 2.590639 1.998837 5.959969 4.484009 6.696628 5.595170 5.177870 6.889317 5.909298 5.434913 2.871290 3.625304 2.440346 2.876369 0.000000 C6H13Cl2O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.94156099999992 AuxInfo=1/0/N:10,11,13,12,8,9,1,2,7,6,5,4,3/E:(1,2)(7,8)/CRV:10.1,13.4/rA:26ClClP4OOO1OCCCCCCHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s4;s1s2s3;s8;s8;s5;s7s12;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5313020 0.4197246 0.3113774 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= 6786 NPrTT= 32187 LenC2= 6072 LenP2D= 18464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.86D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1797.29689826090 -1795.88721697783 1.409681283077 -1797.04015787917 -1.152940901345 -1797.71749500742 -0.677337128255 -1797.71038713948 0.007107867949 -1797.69241183133 0.017975308150 -1797.76285350777 -0.070441676441 -1797.76382812915 -0.000974621387 -1797.76390985794 -0.000081728791 -1797.76392277390 -0.000012915953 -1797.76386522880 0.000057545098 -1797.76386411172 0.000001117084 -1797.76386563159 -0.000001519872 -1797.76386558296 0.000000048627 -1797.76386573930 -0.000000156339 -1797.76386574509 -0.000000005789 -1797.76386574518 -0.000000000093 -1797.76386574523 -0.000000000048 -1797.76386574524 -0.000000000012 -1797.76386575 19 1.791631372878e+03 -6.776389845936e+03 1.925814816735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.23D-15 1.23D-09 XBig12= 1.59D+02 3.31D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.23D-15 1.23D-09 XBig12= 5.39D+01 1.24D+00. 78 vectors produced by pass 2 Test12= 9.23D-15 1.23D-09 XBig12= 4.53D-01 7.49D-02. 78 vectors produced by pass 3 Test12= 9.23D-15 1.23D-09 XBig12= 3.91D-04 2.58D-03. 51 vectors produced by pass 4 Test12= 9.23D-15 1.23D-09 XBig12= 6.39D-08 2.65D-05. 7 vectors produced by pass 5 Test12= 9.23D-15 1.23D-09 XBig12= 4.72D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 9.23D-15 1.23D-09 XBig12= 6.63D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.919 3.266 118.438 -1.746 -6.156 109.809 220.597 14.642 180.478 -23.636 -27.064 220.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.700S 2018-03-16T12:59:31.000+01:00 -100.73413 -100.73235 -76.51536 -18.81284 -18.80414 -18.76363 -18.75895 -10.04210 -9.97721 -9.97303 -9.95662 -9.89965 -9.89803 -9.21254 -9.21078 -7.03918 -7.03748 -7.02438 -7.02388 -7.02272 -7.02196 -6.48635 -4.70313 -4.70280 -4.70111 -0.98379 -0.94646 -0.92536 -0.89448 -0.84156 -0.77333 -0.72744 -0.70029 -0.64653 -0.63650 -0.58508 -0.56388 -0.52361 -0.48955 -0.46875 -0.45530 -0.44115 -0.43548 -0.41999 -0.41548 -0.40806 -0.38701 -0.38047 -0.37470 -0.35799 -0.35397 -0.34347 -0.32652 -0.32010 -0.31119 -0.30170 -0.29898 -0.29154 -0.28494 -0.28245 -0.27781 -0.26408 -0.25504 -0.25167 -0.22194 -0.09065 -0.06175 -0.05588 -0.00086 0.02319 0.03770 0.05766 0.07176 0.08685 0.09007 0.09831 0.10995 0.11212 0.11685 0.12746 0.12938 0.14674 0.15709 0.15978 0.17355 0.17799 0.18266 0.18802 0.19481 0.20987 0.23290 0.25965 0.26615 0.27015 0.27329 0.28543 0.29741 0.30809 0.31481 0.31579 0.32991 0.33654 0.34422 0.36081 0.36612 0.38687 0.42057 0.44801 0.46093 0.48167 0.50279 0.55351 0.56698 0.58116 0.62341 0.64306 0.64676 0.66867 0.68430 0.69953 0.70428 0.74017 0.74752 0.75129 0.78045 0.78869 0.82128 0.84688 0.85440 0.86532 0.87957 0.88994 0.92179 0.94291 0.94625 0.96866 0.97321 0.99561 1.01802 1.03764 1.06410 1.08333 1.08428 1.09518 1.11370 1.11730 1.15159 1.16183 1.22162 1.24274 1.27647 1.46261 1.52499 1.63350 1.68342 4.66909 4.71335 4.73991 5.84124 5.85848 5.86721 5.87608 5.88794 5.89626 6.23255 8.58709 8.66598 22.43874 22.45186 22.46023 22.57345 22.61290 22.61932 41.42846 41.45267 41.47721 41.51510 166.59470 217.45422 217.53972 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl P O O O O C C C C C C H H H H H H H H H H H H H 0.061660 0.071324 1.348936 -0.520134 -0.544448 -0.594656 -0.441109 0.028470 -0.752685 -0.666250 -0.663257 -0.240630 -0.300391 0.236382 0.369033 0.217877 0.244913 0.220542 0.206964 0.239713 0.228215 0.241800 0.226642 0.208667 0.216475 0.355946 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl P O O O O C C C C C C 0.061660 0.071324 1.348936 -0.520134 -0.544448 -0.594656 -0.085164 0.264852 -0.383651 0.017083 0.011634 0.227812 0.124751 0.00000 8.66602472e-02 6.41762936e-01 -1.58102881e-01 1.37919308e+02 3.26647661e+00 1.18438174e+02 -1.74618678e+00 -6.15572689e+00 1.09808875e+02 -13.7066 -10.5381 -9.6496 -0.0012 0.0015 0.0021 17.6118 21.4015 28.0975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5779 20.4325 27.8035 30.7543 34.3451 72.5579 111.6053 116.8548 132.4890 163.8407 188.5243 207.2285 231.9228 238.9207 244.7422 279.6130 297.3500 331.0424 347.9601 406.3865 429.5898 442.5979 461.1374 498.9688 588.0164 644.6841 677.9178 691.0704 751.3793 835.6244 865.1421 879.1288 902.5940 926.4211 937.2952 972.2416 1033.8777 1044.4752 1085.8148 1091.1513 1154.1022 1159.9862 1180.6770 1184.1122 1187.4869 1209.2041 1325.1442 1332.0066 1333.6309 1350.5672 1378.5933 1380.6554 1394.5641 1453.9517 1454.7184 1456.5982 1463.1857 1469.9594 1485.0353 2974.8159 2985.4215 2994.4964 3001.3721 3013.3752 3075.1857 3080.7691 3083.2513 3092.9378 3096.2797 3107.5665 3133.9005 3540.8019 3.9063 6.9316 7.6487 4.0463 4.2223 3.9828 7.4876 4.9327 5.3912 7.8952 1.0271 9.7362 1.7099 2.5281 2.9694 3.5098 9.1775 3.4761 4.1548 4.0026 2.3520 4.7145 1.2609 3.8369 5.8846 5.4653 10.2273 4.7588 6.7435 5.8861 2.3896 3.1859 2.9450 1.2508 1.3123 2.6726 11.3587 3.5060 1.7922 1.6314 2.0201 1.0841 1.9432 1.1357 1.1810 1.1864 1.2866 1.2191 1.3454 1.2428 1.2642 1.2586 1.2235 1.0534 1.0855 1.0857 1.0482 1.0494 1.0481 1.0671 1.0353 1.0357 1.0557 1.0871 1.0996 1.1062 1.0989 1.1002 1.1003 1.1008 1.0873 1.0657 0.0005 0.0017 0.0035 0.0023 0.0029 0.0124 0.0549 0.0397 0.0558 0.1249 0.0215 0.2463 0.0542 0.0850 0.1048 0.1617 0.4781 0.2244 0.2964 0.3895 0.2557 0.5441 0.1580 0.5628 1.1988 1.3383 2.7693 1.3390 2.2431 2.4216 1.0538 1.4507 1.4136 0.6325 0.6793 1.4884 7.1535 2.2535 1.2449 1.1444 1.5853 0.8594 1.5960 0.9382 0.9812 1.0221 1.3312 1.2744 1.4099 1.3357 1.4156 1.4135 1.4020 1.3120 1.3534 1.3572 1.3222 1.3360 1.3618 5.5637 5.4368 5.4719 5.6030 5.8161 6.1268 6.1856 6.1550 6.2009 6.2148 6.2634 6.2917 7.8722 0.7417 0.2627 1.9826 1.2240 1.3642 1.5005 0.8708 3.8425 8.4594 9.0441 0.0389 2.4036 2.6880 5.0002 3.9830 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