Gaussian 09 GINC-KIMIK2030 CBGUSER 000287958 EM64L-G09RevD.01 15-Apr-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 175.54809999999998 0 1 AuxInfo=1/0/N:11,5,7,4,8,12,9,10,6,1,2,3/CRV:6.3,8.3/rA:27ClOOCCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18154.inp" -scrdir="/scratch/" chk=000287958.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 000287958 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 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 6 8 6 9 5 6 13 14 7 15 16 17 8 18 19 20 21 10 22 23 11 12 24 25 26 27 1.7261 1.4151 1.4499 1.4426 1.4417 1.533 1.5305 1.109 1.1074 1.5334 1.1093 1.1054 1.1107 1.5277 1.1075 1.1054 1.1038 1.1048 1.5138 1.1044 1.1089 1.4892 1.3385 1.0995 1.1033 1.0997 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 6 5 5 5 6 6 13 4 4 4 7 7 15 2 2 2 3 3 4 5 5 5 8 8 18 2 2 2 7 7 20 3 3 3 10 10 22 9 9 11 10 10 10 24 24 25 1 1 10 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 8 9 6 13 14 13 14 14 7 15 16 15 16 16 3 4 17 4 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 11 12 12 24 25 26 25 26 26 10 27 27 116.7815 116.2077 111.955 109.9322 110.2243 109.1285 108.7243 106.7262 110.6915 109.3139 110.0381 109.8312 110.4087 106.4622 110.3744 115.4041 102.151 104.3301 109.6768 114.9737 109.7098 110.0373 110.6158 109.9312 110.2268 106.2691 110.8551 101.5903 107.7598 113.2015 112.3047 110.5006 108.8166 110.8052 103.5662 112.8264 110.4172 110.0104 116.165 120.1565 123.6599 112.359 111.2755 111.0515 107.2387 106.9199 107.7492 120.9694 113.1482 125.8823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 8 8 8 6 6 6 9 9 9 6 6 6 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 18 18 18 19 19 19 3 3 22 22 23 23 9 9 9 12 12 12 9 9 11 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 6 6 6 8 8 8 6 6 6 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 3 4 17 7 20 21 2 4 17 10 22 23 7 15 16 7 15 16 7 15 16 2 3 17 2 3 17 2 3 17 8 18 19 8 18 19 8 18 19 2 20 21 2 20 21 2 20 21 11 12 11 12 11 12 24 25 26 24 25 26 1 27 1 27 -71.4625 46.4855 171.9617 -53.2249 -173.7886 70.0381 -49.7066 -174.2618 62.0872 110.9426 -13.6619 -131.583 48.8352 -72.272 171.1474 170.3019 49.1948 -67.3858 -72.3207 166.5721 49.9916 -43.4623 77.811 -162.0334 -165.3907 -44.1174 76.0382 78.5562 -160.1705 -40.0149 -56.3359 64.7345 -178.1489 64.4646 -174.465 -57.3485 -178.4314 -57.361 59.7555 57.302 170.7059 -63.3013 -63.8324 49.5715 175.5643 179.3475 -67.2487 58.7442 44.5787 -136.9326 167.9838 -13.5274 -68.4546 110.0341 -141.2794 -21.011 99.0166 40.2905 160.5589 -79.4135 -177.5645 2.5388 0.8058 -179.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5336 LenP2D= 18136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.33D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00364 0.00524 0.00617 0.00939 0.01097 0.01409 0.01584 0.02689 0.02894 0.03053 0.03155 0.04122 0.04702 0.04723 0.04993 0.05113 0.05677 0.06043 0.06476 0.07158 0.07344 0.07489 0.07536 0.07857 0.07877 0.08047 0.08112 0.08725 0.09296 0.11587 0.11666 0.11877 0.12390 0.13948 0.14148 0.14871 0.15957 0.16063 0.16327 0.16777 0.19627 0.21304 0.22217 0.22622 0.25057 0.25563 0.25762 0.27989 0.28280 0.28768 0.29363 0.29726 0.30653 0.31554 0.32602 0.32682 0.32720 0.32856 0.32881 0.32950 0.33096 0.33106 0.33228 0.33271 0.33358 0.33414 0.33743 0.33884 0.33981 0.35514 0.37493 0.40450 0.41699 0.59033 RFO step: Lambda=-1.37487151D-07. 1 2 3 0.00299803 0.00000381 0.00000000 0.00000221 0.00000019 0.00000019 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 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.45116 2.76011 2.80861 2.77565 2.80737 2.92159 2.90353 2.08697 2.09170 2.92424 2.09118 2.08919 2.09448 2.90660 2.09313 2.09223 2.08304 2.09399 2.87781 2.09054 2.09284 2.85345 2.55684 2.08164 2.08972 2.09315 2.06335 1.98436 1.99312 1.94337 1.94372 1.91558 1.89494 1.87905 1.88510 1.91895 1.90660 1.91963 1.91126 1.93144 1.87533 1.96281 1.97310 1.79748 1.85649 1.91530 1.96044 1.91795 1.91645 1.93558 1.90923 1.90587 1.87821 1.94759 1.81681 1.89960 1.96054 1.93205 1.90305 1.93142 1.92360 1.84150 1.94033 1.91475 1.90964 2.02906 2.05631 2.19780 1.95826 1.90935 1.93059 1.90616 1.88981 1.86727 2.15772 1.94226 2.18288 -1.18094 0.92194 3.04170 -0.96555 -3.08398 1.17169 -1.04748 3.06689 0.94218 1.97594 -0.17747 -2.23732 0.93412 -1.16365 3.06524 3.05189 0.95411 -1.10019 -1.14471 3.04070 0.98640 -0.90625 1.25619 -2.93129 -3.05223 -0.88979 1.20593 1.19424 -2.92650 -0.83079 -0.97586 1.12496 -3.08474 1.11909 -3.06328 -0.98979 -3.09995 -0.99913 1.07436 0.98635 3.01908 -1.13217 -1.11884 0.91390 3.04583 3.11303 -1.13742 0.99451 1.10107 -2.03362 -3.03840 0.11009 -0.92382 2.22467 -3.00537 -0.88708 1.16551 0.12869 2.24698 -1.98362 -3.13593 0.03540 0.01330 -3.09855 0.00008 -0.00011 0.00002 0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00005 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00049 -0.00041 0.00018 0.00055 -0.00002 0.00006 -0.00008 -0.00001 0.00005 0.00006 -0.00002 -0.00002 -0.00005 -0.00005 -0.00001 0.00001 -0.00002 -0.00007 0.00006 -0.00002 0.00004 -0.00008 -0.00009 -0.00003 -0.00004 0.00001 -0.00007 -0.00006 -0.00004 -0.00010 0.00024 -0.00019 0.00031 -0.00020 -0.00008 -0.00015 0.00001 0.00012 0.00003 -0.00002 0.00002 -0.00011 -0.00004 0.00038 -0.00013 -0.00037 0.00026 0.00007 -0.00003 0.00003 0.00006 -0.00009 -0.00006 -0.00002 -0.00002 -0.00007 -0.00001 0.00000 0.00012 -0.00031 -0.00007 0.00015 0.00008 0.00024 -0.00008 -0.00012 0.00007 0.00005 0.00003 -0.00022 0.00007 0.00021 0.00003 -0.00012 -0.00013 -0.00046 0.00061 0.00065 0.00038 0.00091 0.00000 0.00004 -0.00006 -0.00076 -0.00056 -0.00059 0.00178 0.00194 0.00199 0.00023 0.00028 0.00018 0.00073 0.00078 0.00069 0.00066 0.00071 0.00062 -0.00055 -0.00080 -0.00119 -0.00101 -0.00126 -0.00164 -0.00097 -0.00122 -0.00161 0.00006 0.00016 0.00009 0.00000 0.00010 0.00003 0.00002 0.00013 0.00006 -0.00019 -0.00024 -0.00009 -0.00024 -0.00029 -0.00014 -0.00016 -0.00020 -0.00005 -0.00064 -0.00062 -0.00089 -0.00087 -0.00078 -0.00076 -0.00086 -0.00073 -0.00097 -0.00088 -0.00075 -0.00099 0.00016 -0.00053 0.00019 -0.00050 0.00010 -0.00028 -0.00002 0.00008 0.00004 -0.00006 -0.00003 -0.00003 0.00006 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00006 0.00002 -0.00003 0.00005 0.00002 0.00001 0.00014 0.00003 -0.00008 -0.00012 0.00007 0.00005 0.00014 -0.00005 0.00005 -0.00001 -0.00006 0.00006 -0.00004 0.00000 0.00008 0.00001 -0.00005 -0.00001 0.00008 -0.00010 0.00006 -0.00004 -0.00005 0.00004 0.00009 -0.00010 -0.00007 -0.00012 -0.00009 0.00000 0.00015 0.00011 -0.00027 0.00009 0.00044 -0.00020 -0.00011 0.00009 -0.00014 -0.00004 0.00018 0.00019 0.00016 -0.00018 -0.00012 0.00000 -0.00007 0.00006 -0.00010 0.00004 0.00002 0.00007 -0.00008 0.00011 0.00022 0.00019 0.00070 0.00064 0.00073 0.00215 0.00253 0.00214 -0.00001 -0.00010 -0.00006 -0.00008 -0.00017 -0.00014 -0.00017 -0.00027 -0.00023 -0.00005 0.00005 0.00008 0.00012 0.00022 0.00024 0.00008 0.00017 0.00020 0.00006 0.00012 -0.00006 0.00011 0.00017 -0.00001 0.00013 0.00019 0.00001 -0.00023 -0.00042 -0.00017 -0.00024 -0.00043 -0.00018 -0.00020 -0.00039 -0.00014 0.00051 0.00067 0.00029 0.00046 0.00020 0.00036 -0.00048 -0.00039 -0.00048 -0.00065 -0.00057 -0.00065 -0.00044 -0.00038 -0.00027 -0.00020 0.00059 -0.00069 0.00017 0.00063 0.00002 0.00001 -0.00012 -0.00005 0.00011 0.00003 -0.00002 -0.00001 -0.00004 -0.00007 0.00001 0.00003 -0.00003 -0.00009 0.00002 -0.00002 0.00004 -0.00014 -0.00007 -0.00006 0.00001 0.00003 -0.00006 0.00008 -0.00001 -0.00017 0.00012 -0.00013 0.00036 -0.00006 -0.00013 -0.00010 0.00000 0.00006 0.00009 -0.00006 0.00002 -0.00003 -0.00002 0.00033 -0.00014 -0.00029 0.00016 0.00014 -0.00007 -0.00002 0.00010 0.00001 -0.00016 -0.00009 -0.00014 -0.00016 -0.00001 0.00015 0.00024 -0.00058 0.00002 0.00059 -0.00012 0.00012 0.00001 -0.00027 0.00003 0.00023 0.00022 -0.00006 -0.00011 0.00009 0.00002 -0.00018 -0.00007 -0.00057 0.00065 0.00066 0.00044 0.00083 0.00012 0.00027 0.00014 -0.00007 0.00008 0.00014 0.00394 0.00447 0.00412 0.00022 0.00018 0.00012 0.00065 0.00061 0.00055 0.00049 0.00044 0.00039 -0.00060 -0.00075 -0.00111 -0.00089 -0.00104 -0.00140 -0.00090 -0.00105 -0.00141 0.00011 0.00028 0.00003 0.00011 0.00027 0.00002 0.00015 0.00032 0.00006 -0.00042 -0.00066 -0.00025 -0.00048 -0.00072 -0.00031 -0.00035 -0.00059 -0.00019 -0.00013 0.00005 -0.00060 -0.00042 -0.00058 -0.00040 -0.00134 -0.00112 -0.00144 -0.00154 -0.00132 -0.00164 -0.00028 -0.00090 -0.00008 -0.00070 3.45175 2.75942 2.80877 2.77627 2.80739 2.92160 2.90341 2.08693 2.09181 2.92427 2.09116 2.08918 2.09444 2.90653 2.09314 2.09226 2.08301 2.09390 2.87783 2.09052 2.09288 2.85331 2.55677 2.08158 2.08973 2.09318 2.06329 1.98444 1.99311 1.94320 1.94384 1.91545 1.89530 1.87899 1.88497 1.91885 1.90660 1.91969 1.91135 1.93138 1.87535 1.96278 1.97308 1.79781 1.85635 1.91501 1.96060 1.91809 1.91638 1.93556 1.90933 1.90587 1.87806 1.94750 1.81667 1.89944 1.96053 1.93219 1.90329 1.93084 1.92362 1.84209 1.94021 1.91487 1.90965 2.02879 2.05634 2.19803 1.95848 1.90929 1.93049 1.90625 1.88983 1.86709 2.15766 1.94170 2.18352 -1.18028 0.92238 3.04253 -0.96543 -3.08371 1.17182 -1.04754 3.06697 0.94232 1.97987 -0.17300 -2.23319 0.93435 -1.16347 3.06536 3.05254 0.95472 -1.09964 -1.14422 3.04114 0.98679 -0.90686 1.25543 -2.93240 -3.05311 -0.89083 1.20453 1.19335 -2.92755 -0.83219 -0.97574 1.12524 -3.08471 1.11920 -3.06300 -0.98977 -3.09980 -0.99881 1.07443 0.98593 3.01843 -1.13242 -1.11932 0.91318 3.04552 3.11268 -1.13801 0.99433 1.10094 -2.03357 -3.03899 0.10968 -0.92441 2.22427 -3.00671 -0.88820 1.16407 0.12715 2.24566 -1.98526 -3.13621 0.03450 0.01322 -3.09925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000019 0.009683 0.002998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.587642e-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 R26 R27 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 6 8 6 9 5 6 13 14 7 15 16 17 8 18 19 20 21 10 22 23 11 12 24 25 26 27 1.8263 1.4606 1.4863 1.4688 1.4856 1.546 1.5365 1.1044 1.1069 1.5474 1.1066 1.1056 1.1083 1.5381 1.1076 1.1072 1.1023 1.1081 1.5229 1.1063 1.1075 1.51 1.353 1.1016 1.1058 1.1076 1.0919 -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|-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 A46 A47 A48 A49 A50 6 6 5 5 5 6 6 13 4 4 4 7 7 15 2 2 2 3 3 4 5 5 5 8 8 18 2 2 2 7 7 20 3 3 3 10 10 22 9 9 11 10 10 10 24 24 25 1 1 10 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 8 9 6 13 14 13 14 14 7 15 16 15 16 16 3 4 17 4 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 11 12 12 24 25 26 25 26 26 10 27 27 113.6954 114.1972 111.3471 111.3669 109.7544 108.5718 107.6614 108.008 109.9475 109.2401 109.9867 109.5071 110.6632 107.4485 112.4608 113.0505 102.988 106.3689 109.7388 112.3252 109.8904 109.8044 110.9003 109.3905 109.1982 107.6137 111.5889 104.0956 108.839 112.3307 110.6981 109.037 110.6624 110.2142 105.5102 111.1728 109.707 109.4142 116.2564 117.8176 125.9247 112.1999 109.3976 110.6148 109.215 108.2783 106.9866 123.6285 111.2835 125.0695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 8 6 6 6 9 9 9 6 6 6 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 18 18 18 19 19 19 3 3 22 22 23 23 9 9 9 12 12 12 9 9 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 8 8 8 6 6 6 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 3 4 17 7 20 21 2 4 17 10 22 23 7 15 16 7 15 16 7 15 16 2 3 17 2 3 17 2 3 17 8 18 19 8 18 19 8 18 19 2 20 21 2 20 21 2 20 21 11 12 11 12 11 12 24 25 26 24 25 26 1 27 1 -67.6629 52.8231 174.2766 -55.322 -176.6988 67.1328 -60.016 175.7197 53.9827 113.2128 -10.1685 -128.1887 53.5214 -66.6722 175.6252 174.8601 54.6666 -63.036 -65.5871 174.2194 56.5168 -51.9246 71.9741 -167.9503 -174.8796 -50.9809 69.0946 68.4252 -167.6762 -47.6006 -55.9125 64.4555 -176.7423 64.1191 -175.5128 -56.7107 -177.6138 -57.2458 61.5564 56.5136 172.9808 -64.8684 -64.1047 52.3626 174.5133 178.3635 -65.1692 56.9815 63.0869 -116.5179 -174.0873 6.308 -52.9312 127.4641 -172.1951 -50.8261 66.7788 7.3733 128.7422 -113.6529 -179.6756 2.0283 0.7621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.54809999999998 AuxInfo=1/0/N:11,5,7,4,8,12,9,10,6,1,2,3/CRV:6.3,8.3/rA:27ClOOCCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.113738 0.000000 4.988827 2.346306 0.000000 6.748003 2.490639 2.348685 0.000000 6.442717 2.892288 3.031665 1.533017 0.000000 5.728945 1.415142 1.442581 1.530479 2.539080 0.000000 5.974885 2.452175 3.620513 2.522452 1.533428 2.898095 0.000000 4.710632 1.449905 2.999943 2.923736 2.503068 2.440063 1.527689 0.000000 4.086286 2.797952 1.441689 3.705534 4.298501 2.448766 4.555213 3.504095 0.000000 2.673725 3.327037 2.403686 4.485303 4.582578 3.412261 4.602116 3.439232 1.513750 0.000000 3.061643 4.147793 2.827674 4.649541 4.427931 4.013777 4.695786 3.902334 2.548944 1.489171 0.000000 1.726096 3.764400 3.540912 5.461530 5.485581 4.257453 5.161066 3.783141 2.473624 1.338514 2.493761 0.000000 7.190558 3.402779 2.452624 1.109001 2.176967 2.164398 3.479930 3.875341 3.871782 4.750915 4.731643 5.888831 0.000000 7.633958 2.901251 3.292769 1.107352 2.179465 2.157938 2.876138 3.451687 4.553704 5.432357 5.717715 6.306140 1.778476 0.000000 5.890647 3.308220 2.819999 2.169246 1.109310 2.883976 2.176266 2.782803 4.011505 4.065940 3.604584 5.072277 2.438361 3.082624 0.000000 7.450996 3.898880 4.019573 2.175594 1.105360 3.489477 2.180679 3.470624 5.348916 5.644791 5.356527 6.567930 2.564377 2.456765 1.774078 0.000000 6.334816 1.974352 2.096144 2.238647 3.518139 1.110733 3.829619 3.307295 2.742059 3.992115 4.806062 4.726607 2.680588 2.458008 3.949507 4.355568 0.000000 6.834520 2.745700 4.303550 2.809009 2.177581 3.264837 1.107542 2.171185 5.245679 5.468117 5.718348 5.944647 3.848065 2.719984 3.094134 2.505116 3.969961 0.000000 6.043324 3.407007 4.439880 3.487953 2.183320 3.923951 1.105376 2.173330 5.296004 5.063546 4.941053 5.533090 4.328285 3.871447 2.505911 2.528075 4.901565 1.770439 0.000000 4.743124 1.990914 3.933280 3.887245 3.486111 3.288516 2.209284 1.103820 4.177805 3.993769 4.628129 3.975761 4.896970 4.230967 3.833469 4.348770 3.955089 2.493878 2.605558 0.000000 3.801498 2.073656 2.759754 3.338961 2.806220 2.770183 2.198997 1.104808 3.066553 2.611142 2.895870 3.014905 4.078543 4.116230 2.630666 3.823695 3.724857 3.107180 2.538788 1.814720 0.000000 4.354085 2.548643 2.104590 3.981504 4.721794 2.500057 4.744317 3.543343 1.104417 2.192785 3.498301 2.630787 4.322105 4.624674 4.662275 5.785192 2.449465 5.251365 5.571992 3.994418 3.360043 0.000000 4.655369 3.809304 2.014484 4.296837 5.023384 3.187405 5.501463 4.566927 1.108905 2.166168 2.895827 3.140700 4.191841 5.144992 4.648105 6.001424 3.292193 6.196562 6.243877 5.281678 4.094031 1.813165 0.000000 2.776727 4.416083 3.567936 5.029063 4.478426 4.530424 4.522583 3.805028 3.415550 2.161559 1.099525 2.750617 5.246680 6.070559 3.622322 5.347056 5.436143 5.590839 4.527575 4.418073 2.710422 4.237512 3.931725 0.000000 4.121142 3.999097 2.338276 3.905698 3.708076 3.557138 4.300655 3.812622 2.614061 2.151123 1.103329 3.373847 3.828902 5.008164 2.809674 4.553292 4.413063 5.319836 4.612628 4.727608 2.950405 3.659155 2.882268 1.773507 0.000000 3.272791 5.156918 3.610069 5.566972 5.418581 4.924046 5.780966 4.993893 3.138047 2.145567 1.099695 2.961530 5.501709 6.648508 4.533661 6.297551 5.616505 6.807310 5.999370 5.688628 3.984231 4.105563 3.131523 1.766943 1.779446 0.000000 2.372525 3.774524 3.947164 5.782246 5.975408 4.419293 5.521548 4.035528 2.768856 2.161265 3.510971 1.084942 6.291787 6.494740 5.734750 7.076338 4.673333 6.148134 5.993346 4.024924 3.517861 2.472196 3.442833 3.807505 4.293139 3.968300 0.000000 1.4235810 0.4487258 0.4103874 -9.93757 -9.93524 -9.91588 -9.89548 -9.89538 -9.89449 -9.88468 -9.18093 -7.00588 -6.99328 -6.99227 -0.98255 -0.91930 -0.81088 -0.73349 -0.72405 -0.69081 -0.62936 -0.60820 -0.58599 -0.56251 -0.49579 -0.48592 -0.45962 -0.45287 -0.43205 -0.42899 -0.40628 -0.39103 -0.38797 -0.38071 -0.36634 -0.35394 -0.33887 -0.33136 -0.32801 -0.31737 -0.31081 -0.29544 -0.28993 -0.28354 -0.26402 -0.23981 -0.22307 -0.21023 -0.20758 -0.02551 0.03199 0.06972 0.08040 0.09173 0.10095 0.10427 0.11092 0.11932 0.12864 0.13633 0.13872 0.14420 0.14955 0.16109 0.16546 0.17659 0.18640 0.18990 0.19646 0.20349 0.21178 0.21337 0.21848 0.22561 0.23244 0.24296 0.25810 0.27065 0.27568 0.29445 0.29769 0.31218 0.32286 0.33381 0.34292 0.36076 0.36561 0.38297 0.39698 0.40291 0.40863 0.41655 0.43939 0.44373 0.45730 0.46573 0.47749 0.48588 0.50405 0.53196 0.56134 0.57885 0.58664 0.61054 0.68607 0.69244 0.70194 0.72673 0.76397 0.82061 0.85262 0.86149 0.88112 0.89650 0.90301 0.91677 0.96569 0.97169 0.98670 1.00824 1.02005 1.02565 1.06723 1.08911 1.10917 1.13105 1.14402 1.15924 1.16064 1.18593 1.20367 1.22423 1.24703 1.26922 1.31014 1.35092 1.39586 1.44943 1.69909 1.83693 5.88051 5.91041 5.92357 8.75983 22.37283 22.43474 22.53250 22.58511 22.59507 22.64140 22.66035 22.67455 22.70740 41.53552 41.57831 217.65616 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 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74381 1.22407 0.97380 1.01122 1.08633 0.91526 1.79756 1.78800 1.80348 0.22790 0.22807 0.22698 0.85567 0.74072 0.93570 0.86783 0.63249 0.95246 1.13230 0.85942 0.94213 0.87536 1.33128 0.97097 1.15021 0.49032 0.12188 0.35267 1.13231 0.85942 0.93844 0.89804 0.94848 1.34244 1.15476 0.13219 0.49532 0.36717 1.17424 0.81421 0.72587 0.61697 0.89486 0.88998 0.89707 0.15281 0.11462 0.14867 1.17426 0.81428 0.72352 0.61869 0.92857 0.85517 0.88448 0.21448 0.06186 0.13269 1.17455 0.81403 0.76795 0.49412 0.79572 0.87114 0.82553 0.04458 0.12452 0.12249 1.17425 0.81428 0.72479 0.60760 0.88693 0.90858 0.88171 0.12856 0.17536 0.08513 1.17439 0.81413 0.74657 0.61356 0.93528 0.71408 0.94796 0.11820 0.06150 0.18404 1.17436 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AuxInfo=1/0/N:11,5,7,4,8,12,9,10,6,1,2,3/CRV:6.3,8.3/rA:27ClOOCCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.060196 0.000000 5.077941 2.435150 0.000000 6.904020 2.500293 2.406286 0.000000 6.713712 2.937320 3.019912 1.546041 0.000000 5.725303 1.460586 1.468810 1.536483 2.545672 0.000000 6.159805 2.501395 3.631234 2.533219 1.547442 2.936457 0.000000 4.789204 1.486251 3.024870 2.932306 2.525847 2.467191 1.538109 0.000000 4.204614 2.962618 1.485598 3.781200 4.401740 2.480556 4.713789 3.692227 0.000000 2.811198 3.499923 2.474420 4.695958 4.867012 3.495829 4.898310 3.709824 1.522874 0.000000 3.264030 4.565761 3.071420 5.221054 5.109136 4.357421 5.346269 4.441281 2.575605 1.509981 0.000000 1.826274 3.619629 3.467538 5.415067 5.536153 4.096343 5.195119 3.774523 2.464324 1.353021 2.551096 0.000000 7.467168 3.428847 2.554265 1.104379 2.203190 2.159006 3.505117 3.918049 3.953691 5.007124 5.357307 5.924140 0.000000 7.644679 2.801824 3.351060 1.106879 2.184539 2.148933 2.818081 3.361109 4.593099 5.571366 6.237308 6.140880 1.789036 0.000000 6.249646 3.336490 2.736362 2.177695 1.106602 2.838365 2.182377 2.796027 4.074654 4.349803 4.306218 5.172881 2.501345 3.092395 0.000000 7.757317 3.942224 4.005655 2.186532 1.105552 3.501261 2.196406 3.493929 5.437983 5.932373 6.059555 6.631496 2.565112 2.500280 1.783392 0.000000 6.230505 2.022229 2.117893 2.209752 3.516279 1.108349 3.886745 3.356439 2.697139 3.972622 5.003319 4.484548 2.591086 2.442253 3.888597 4.357354 0.000000 6.937284 2.784979 4.344210 2.809846 2.186981 3.327803 1.107639 2.173453 5.407508 5.739343 6.339936 5.925774 3.838884 2.641913 3.097712 2.517704 4.065639 0.000000 6.279613 3.448150 4.409058 3.504780 2.200629 3.944370 1.107159 2.170611 5.436558 5.361145 5.595551 5.606865 4.366895 3.837987 2.513672 2.561517 4.944780 1.787411 0.000000 4.706940 2.054746 3.986796 3.906603 3.502783 3.357116 2.206631 1.102297 4.403299 4.243800 5.085205 3.951035 4.941598 4.143500 3.834672 4.363767 4.072190 2.496852 2.573820 0.000000 4.003643 2.121418 2.753236 3.358754 2.818469 2.776408 2.190534 1.108092 3.266965 2.937534 3.457026 3.116363 4.155511 4.053729 2.634581 3.834590 3.746619 3.098505 2.499643 1.799930 0.000000 4.386448 2.717847 2.136950 3.990491 4.803835 2.496993 4.919117 3.767857 1.106264 2.181727 3.519573 2.562084 4.298981 4.580719 4.708029 5.850031 2.350527 5.428096 5.746134 4.298713 3.600484 0.000000 4.858959 3.971998 2.076885 4.355370 5.085759 3.222431 5.625789 4.734445 1.107484 2.164050 2.791868 3.228974 4.255090 5.191782 4.667855 6.041271 3.260637 6.329534 6.344895 5.495932 4.271934 1.806881 0.000000 2.753440 5.151792 4.014650 6.009382 5.683378 5.179511 5.714152 4.779113 3.524906 2.179545 1.101558 2.724487 6.245374 7.005452 4.854662 6.610104 5.890515 6.735971 5.779271 5.260675 3.709502 4.350635 3.837091 0.000000 4.098503 4.370051 2.688085 4.555941 4.296064 3.985022 4.731511 4.113065 2.767830 2.147567 1.105831 3.294485 4.620689 5.626140 3.384608 5.160949 4.774419 5.770797 4.941451 4.917120 3.148254 3.810269 3.011098 1.799473 0.000000 3.934031 5.377801 3.569015 5.836160 5.885364 4.970279 6.295651 5.430629 2.906423 2.164408 1.107647 3.231613 5.793741 6.867516 5.054382 6.793876 5.470443 7.272052 6.598943 6.112900 4.498731 3.864225 2.685339 1.790436 1.779165 0.000000 2.444400 3.345733 3.742422 5.453638 5.747974 4.023607 5.273869 3.768166 2.729220 2.172676 3.562721 1.091876 6.054696 6.012914 5.587245 6.850109 4.213321 5.827305 5.804581 3.768898 3.409896 2.357421 3.565874 3.812857 4.213877 4.187971 0.000000 1.3302367 0.4278596 0.3830978 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5308 LenP2D= 17889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.42D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -961.417206388456 -961.463621529245 -0.046415140789 -961.646446684649 -0.182825155404 -961.650985852305 -0.004539167656 -961.674925705918 -0.023939853613 -961.675355583211 -0.000429877293 -961.675386439599 -0.000030856388 -961.675389158187 -0.000002718588 -961.675555006423 -0.000165848237 -961.675555236739 -0.000000230316 -961.675555229176 0.000000007564 -961.675555370312 -0.000000141136 -961.675555376679 -0.000000006367 -961.675555377213 -0.000000000533 -961.675555377254 -0.000000000041 -961.675555377246 0.000000000008 -961.675555377 16 9.585342344197e+02 -3.969732489231e+03 1.196704945444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.93611860e-01 -2.85308025e-01 -2.70199120e-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 27 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023061112 0.040460525 0.001158594 0.006182102 -0.004959773 0.025266678 0.005855547 -0.003953496 -0.020794907 0.009222759 -0.010890381 -0.002049824 -0.000085091 0.003293315 -0.007848073 0.000572794 -0.011916792 -0.005197692 0.004227177 0.008238192 0.000255899 0.000660096 0.008688510 0.004820804 -0.010593444 -0.006344924 0.000640176 0.004813702 -0.013440051 0.000941294 0.003312577 0.003818928 -0.015686603 0.010625355 -0.023319291 0.010724137 -0.001056266 0.000032973 0.004065558 0.000107375 0.001450376 0.001304207 0.000154869 0.000195078 0.001844650 0.000380024 -0.000671103 -0.000183446 0.003754811 -0.001679549 -0.004180567 -0.000708988 -0.001565617 0.001126065 -0.001536316 0.001357300 -0.000212659 -0.000813490 0.006161749 -0.004107760 0.000818492 0.005762450 -0.001413804 -0.003128944 0.000717855 0.001693605 -0.004467682 0.000505611 0.003669649 -0.001488047 0.003623725 0.001119566 -0.000607758 -0.001719105 0.002156277 -0.004873182 -0.000037154 -0.002683811 0.001732641 -0.003809352 0.003571988 0.040460525 0.008375275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.689550430360 -961.689569458645 -0.000019028285 -961.689568582088 0.000000876557 -961.689569709343 -0.000001127255 -961.689569717564 -0.000000008221 -961.689569723113 -0.000000005549 -961.689569723728 -0.000000000615 -961.689569723720 0.000000000008 -961.689569723730 -0.000000000010 -961.689569724 9 9.578879517300e+02 -3.927781627720e+03 1.176174525304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.697834 -18.767400 -18.762380 -9.992575 -9.953812 -9.950149 -9.935546 -9.926727 -9.897756 -9.895691 -9.895607 -9.893896 -9.176712 -7.002130 -6.989128 -6.988466 -0.960209 -0.905116 -0.785364 -0.730400 -0.720340 -0.686644 -0.631383 -0.609358 -0.577102 -0.565667 -0.495067 -0.486360 -0.453798 -0.445845 -0.426310 -0.424777 -0.404447 -0.390035 -0.379662 -0.375967 -0.363269 -0.350887 -0.340357 -0.332321 -0.327082 -0.319477 -0.301030 -0.296741 -0.292294 -0.284326 -0.262461 -0.246395 -0.225465 -0.214125 -0.211027 -0.035051 -0.005885 0.058199 0.069906 0.087010 0.101657 0.104145 0.109741 0.119767 0.122289 0.129038 0.132710 0.138776 0.147907 0.158628 0.159776 0.166346 0.177469 0.183355 0.188910 0.193954 0.207663 0.209022 0.210507 0.223547 0.228143 0.234334 0.253976 0.265944 0.275691 0.292135 0.295331 0.298757 0.310761 0.324775 0.335326 0.345935 0.353579 0.375390 0.379456 0.387944 0.397042 0.406377 0.425974 0.434845 0.454724 0.457982 0.470115 0.481753 0.504646 0.524800 0.545975 0.565710 0.587270 0.602732 0.683398 0.690805 0.701071 0.724690 0.747352 0.800380 0.845808 0.849548 0.858963 0.888433 0.920979 0.927870 0.958637 0.960791 0.977832 1.000076 1.007986 1.034877 1.058484 1.104095 1.106548 1.125586 1.133300 1.144026 1.164613 1.174981 1.186232 1.200602 1.218321 1.243507 1.258378 1.352933 1.372721 1.449902 1.678275 1.818024 5.883010 5.912701 5.913795 8.744407 22.356235 22.437500 22.528436 22.575536 22.591852 22.635964 22.657370 22.665294 22.685687 41.515966 41.567750 217.633161 137.017009 29.117514 29.117358 15.961370 15.958525 15.956330 15.959000 15.956596 15.956581 15.958828 15.957236 15.955963 21.398161 20.479647 20.497217 20.497641 2.348304 2.632466 2.352900 1.825261 1.639094 1.639962 1.450016 1.848781 1.526507 1.614181 1.501876 1.430992 1.201485 1.432707 1.176049 1.257407 1.163060 1.406497 1.333696 1.339689 1.200501 1.372360 1.216823 1.372568 1.384114 1.621162 1.811697 1.790519 1.183309 1.418129 2.347192 2.041195 2.139993 1.886265 2.292240 1.644550 2.660662 1.877031 1.976585 1.157047 1.237796 1.168091 1.204509 1.152326 1.252798 1.519180 1.349808 1.261364 1.377857 1.351099 1.384318 1.493168 1.402500 1.076434 1.212413 1.321135 1.346983 1.649575 1.540180 1.227325 1.384391 1.451699 1.395900 1.363076 1.316711 1.445187 1.401415 1.676783 1.850297 1.658963 1.555312 1.987215 1.831942 1.871158 1.648279 1.970282 1.732192 2.116522 1.855492 2.294901 2.473664 1.865407 2.218278 2.101075 1.823084 1.981370 2.608483 2.613085 1.839399 2.257830 2.550802 2.783287 2.956758 2.451076 2.913962 2.796417 2.891705 2.853225 2.754220 2.823833 3.016157 2.931148 2.890173 2.933946 3.116418 3.110633 3.062104 3.110349 2.806009 2.645832 2.629608 2.802480 2.759707 2.724697 2.843934 2.807496 2.874528 2.813713 2.880600 2.716462 2.851650 2.736287 2.948992 2.935114 5.191790 5.235445 16.518995 16.565684 16.529757 34.814383 57.402001 57.406645 57.402751 57.399977 57.400454 57.398231 57.390727 57.372656 57.391090 105.845252 105.847023 561.830852 9.578879517300D+02 PT1509.900S 2018-04-15T00:34:59.000+02:00 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 27 Cl O O C C C C C C C C C H H H H H H H H H H H H H H H -0.011343 -0.226534 -0.268580 -0.429302 -0.408000 -0.034614 -0.387191 -0.309707 -0.409910 0.562744 -0.808316 -0.653570 0.226489 0.202611 0.214317 0.220930 0.217782 0.206143 0.204165 0.216016 0.219190 0.223707 0.218539 0.234319 0.260783 0.239456 0.279878 0.00000 -9.95015 -9.93555 -9.92673 -9.89776 -9.89569 -9.89561 -9.89390 -9.17671 -7.00213 -6.98913 -6.98847 -0.96021 -0.90512 -0.78536 -0.73040 -0.72034 -0.68664 -0.63138 -0.60936 -0.57710 -0.56567 -0.49507 -0.48636 -0.45380 -0.44585 -0.42631 -0.42478 -0.40445 -0.39003 -0.37966 -0.37597 -0.36327 -0.35089 -0.34036 -0.33232 -0.32708 -0.31948 -0.30103 -0.29674 -0.29229 -0.28433 -0.26246 -0.24639 -0.22547 -0.21412 -0.21103 -0.03505 -0.00588 0.05820 0.06991 0.08701 0.10166 0.10415 0.10974 0.11977 0.12229 0.12904 0.13271 0.13878 0.14791 0.15863 0.15978 0.16635 0.17747 0.18336 0.18891 0.19395 0.20766 0.20902 0.21051 0.22355 0.22814 0.23433 0.25398 0.26594 0.27569 0.29213 0.29533 0.29876 0.31076 0.32477 0.33533 0.34593 0.35358 0.37539 0.37946 0.38794 0.39704 0.40638 0.42597 0.43485 0.45472 0.45798 0.47012 0.48175 0.50465 0.52480 0.54598 0.56571 0.58727 0.60273 0.68340 0.69081 0.70107 0.72469 0.74735 0.80038 0.84581 0.84955 0.85896 0.88843 0.92098 0.92787 0.95864 0.96079 0.97783 1.00008 1.00799 1.03488 1.05848 1.10410 1.10655 1.12559 1.13330 1.14403 1.16461 1.17498 1.18623 1.20060 1.21832 1.24351 1.25838 1.35293 1.37272 1.44990 1.67827 1.81802 5.88301 5.91270 5.91380 8.74441 22.35624 22.43750 22.52844 22.57554 22.59185 22.63596 22.65737 22.66529 22.68569 41.51597 41.56775 217.63316 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69783 -18.76740 -18.76238 -9.99258 -9.95381 -9.95015 -9.93555 -9.92673 -9.89776 -9.89569 -9.89561 -9.89390 -9.17671 -7.00213 -6.98913 -6.98847 -0.96021 -0.90512 -0.78536 -0.73040 -0.72034 -0.68664 -0.63138 -0.60936 -0.57710 -0.56567 -0.49507 -0.48636 -0.45380 -0.44585 -0.42631 -0.42478 -0.40445 -0.39003 -0.37966 -0.37597 -0.36327 -0.35089 -0.34036 -0.33232 -0.32708 -0.31948 -0.30103 -0.29674 -0.29229 -0.28433 -0.26246 -0.24639 -0.22547 -0.21412 -0.21103 -0.03505 -0.00588 0.05820 0.06991 0.08701 0.10166 0.10415 0.10974 0.11977 0.12229 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0.36107 0.94156 -0.25042 0.21802 1.01896 0.64513 0.15083 -2.15922 -2.34014 -2.30398 0.73988 -1.70504 0.40325 -0.09351 -0.27111 0.03977 -0.10880 0.11936 -0.38842 -0.10912 0.01044 -0.04604 -0.00661 0.01968 0.05766 -0.03015 -0.04075 0.01942 -0.00877 -0.03482 -0.08135 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22403 0.97425 1.01123 1.08649 0.92415 1.79723 1.78733 1.80299 0.22822 0.22864 0.22744 0.84767 0.72535 0.92463 0.88317 0.67671 0.97195 1.13241 0.85933 0.94782 0.89852 1.32743 0.95950 1.12070 0.49007 0.15316 0.35856 1.13241 0.85934 0.94423 0.91690 0.93470 1.33112 1.13867 0.15897 0.49253 0.36993 1.17426 0.81422 0.72607 0.62346 0.87952 0.89055 0.90448 0.12318 0.12903 0.15624 1.17429 0.81429 0.72354 0.62123 0.92823 0.84851 0.88206 0.21833 0.05976 0.13326 1.17462 0.81399 0.76589 0.52262 0.80709 0.86152 0.79384 0.05347 0.12976 0.10664 1.17428 0.81428 0.72499 0.61230 0.88131 0.90351 0.88027 0.12020 0.17197 0.10384 1.17442 0.81416 0.74533 0.61776 0.92248 0.71730 0.93976 0.11503 0.07228 0.18098 1.17441 0.81412 0.74306 0.68945 0.75279 0.90856 0.92938 0.04429 0.13910 0.18965 1.17446 0.81410 0.76390 0.30132 0.79195 0.85552 0.90993 0.10610 -0.10545 -0.18824 1.17419 0.81433 0.72377 0.72435 0.92888 0.93093 0.87561 0.21732 0.22198 0.16613 1.17454 0.81403 0.74892 0.75501 0.81251 0.75028 0.97558 0.23163 0.13708 0.21290 0.51086 0.26793 0.51141 0.28527 0.51181 0.27017 0.51546 0.26783 0.51992 0.26298 0.51233 0.28165 0.51181 0.28526 0.51714 0.26662 0.51282 0.27586 0.51386 0.26922 0.51325 0.27682 0.50703 0.25049 0.50470 0.24746 0.50613 0.26597 0.50844 0.21913 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 27 Cl O O C C C C C C C C C H H H H H H H H H H H H H H H -0.065325 -0.247502 -0.278801 -0.421021 -0.403487 -0.029435 -0.386954 -0.299491 -0.384786 0.576406 -0.777481 -0.612474 0.221215 0.203317 0.218022 0.216708 0.217097 0.206015 0.202931 0.216235 0.211313 0.216923 0.209933 0.242477 0.247834 0.227899 0.272432 0.00000 5.82329161e-01 -4.75382200e-01 -4.43342690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4801 -1.2083 -1.1269 2.2182 -79.8084 -78.8099 -82.1538 5.7248 1.6418 -2.8542 0.4490 1.4475 -1.8964 5.7248 1.6418 -2.8542 55.8576 -97.0139 -54.5174 19.3658 -43.6302 -34.6947 3.3879 -29.4919 -18.5879 8.5665 -2554.1605 -899.6049 -602.0264 305.0517 220.4881 282.7476 -157.7262 169.0124 -143.9945 -576.1362 -525.5436 -254.0332 -62.1697 78.5159 105.4828 0 -961.6895697 4.467E-9 3.666E-5 0.3338043,1.0761526,-1.4099569,4.2562372,1.2206547,-2.1220479 C01 [X(C9H15Cl1O2)] 0.5823292 -0.4753822 -0.4433427 @ -0.000037301 0.000060748 0.000039293 0.000032723 -0.000097662 -0.000107396 -0.000000594 0.000066406 -0.000001576 -0.000056903 -0.000008018 -0.000014860 -0.000006659 0.000013650 0.000002118 0.000037823 0.000064564 0.000104906 -0.000040696 -0.000027725 0.000019740 -0.000016762 0.000066058 -0.000014168 -0.000028492 -0.000070685 -0.000048245 -0.000024515 0.000059365 -0.000018310 0.000019044 -0.000013776 0.000063164 0.000099548 -0.000116972 -0.000010379 0.000025527 0.000009887 -0.000003699 0.000022952 -0.000004060 -0.000003071 0.000001120 0.000003524 -0.000004884 -0.000002567 0.000012500 -0.000003915 -0.000004380 -0.000011743 -0.000019027 0.000010841 0.000010548 -0.000008012 0.000010667 0.000010272 0.000000812 0.000014299 -0.000015371 0.000006709 0.000014156 -0.000016837 0.000012491 0.000003401 0.000016177 -0.000003204 -0.000013348 -0.000010958 0.000012102 -0.000003522 -0.000010183 -0.000011059 -0.000006560 0.000000070 -0.000002576 -0.000011359 -0.000007369 0.000000183 -0.000038443 0.000017589 0.000012863 175.54809999999998 AuxInfo=1/0/N:11,5,7,4,8,12,9,10,6,1,2,3/CRV:6.3,8.3/rA:27ClOOCCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000287958 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H15ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.54809999999998 0 1 AuxInfo=1/0/N:11,5,7,4,8,12,9,10,6,1,2,3/CRV:6.3,8.3/rA:27ClOOCCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16155.inp" -scrdir="/scratch/" chk=000287958-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 000287958 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 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000453 0.000123 0.110891 0.027387 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.433511e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 832.0295388666 158 360 158 51 51 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 27 27 27 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 0 175.54809999999998 AuxInfo=1/0/N:11,5,7,4,8,12,9,10,6,1,2,3/CRV:6.3,8.3/rA:27ClOOCCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.060196 0.000000 5.077941 2.435150 0.000000 6.904021 2.500293 2.406287 0.000000 6.713713 2.937321 3.019913 1.546040 0.000000 5.725303 1.460586 1.468810 1.536484 2.545672 0.000000 6.159805 2.501395 3.631234 2.533219 1.547442 2.936457 0.000000 4.789204 1.486251 3.024870 2.932307 2.525847 2.467191 1.538109 0.000000 4.204615 2.962617 1.485597 3.781200 4.401740 2.480556 4.713788 3.692227 0.000000 2.811198 3.499923 2.474420 4.695958 4.867012 3.495829 4.898310 3.709824 1.522874 0.000000 3.264031 4.565762 3.071420 5.221055 5.109136 4.357421 5.346270 4.441282 2.575605 1.509981 0.000000 1.826274 3.619629 3.467538 5.415068 5.536153 4.096343 5.195120 3.774523 2.464325 1.353022 2.551097 0.000000 7.467169 3.428847 2.554266 1.104379 2.203191 2.159007 3.505117 3.918050 3.953691 5.007125 5.357307 5.924140 0.000000 7.644679 2.801824 3.351060 1.106878 2.184539 2.148933 2.818081 3.361109 4.593099 5.571366 6.237308 6.140880 1.789036 0.000000 6.249647 3.336490 2.736363 2.177695 1.106602 2.838365 2.182377 2.796027 4.074654 4.349803 4.306219 5.172882 2.501345 3.092394 0.000000 7.757317 3.942224 4.005656 2.186531 1.105552 3.501261 2.196406 3.493930 5.437982 5.932373 6.059555 6.631496 2.565112 2.500280 1.783392 0.000000 6.230505 2.022229 2.117893 2.209752 3.516278 1.108349 3.886745 3.356439 2.697139 3.972623 5.003319 4.484548 2.591086 2.442252 3.888596 4.357353 0.000000 6.937284 2.784979 4.344210 2.809846 2.186981 3.327803 1.107639 2.173453 5.407508 5.739343 6.339936 5.925773 3.838884 2.641913 3.097711 2.517704 4.065639 0.000000 6.279613 3.448150 4.409058 3.504780 2.200628 3.944370 1.107159 2.170611 5.436558 5.361145 5.595551 5.606865 4.366895 3.837987 2.513672 2.561517 4.944780 1.787410 0.000000 4.706940 2.054745 3.986796 3.906603 3.502783 3.357116 2.206630 1.102296 4.403298 4.243799 5.085204 3.951034 4.941598 4.143500 3.834672 4.363766 4.072190 2.496852 2.573820 0.000000 4.003643 2.121417 2.753235 3.358754 2.818469 2.776408 2.190535 1.108092 3.266964 2.937533 3.457026 3.116363 4.155511 4.053729 2.634581 3.834590 3.746618 3.098505 2.499644 1.799929 0.000000 4.386449 2.717847 2.136949 3.990491 4.803834 2.496993 4.919117 3.767857 1.106263 2.181727 3.519574 2.562085 4.298980 4.580718 4.708028 5.850031 2.350527 5.428095 5.746134 4.298712 3.600483 0.000000 4.858960 3.971998 2.076885 4.355371 5.085759 3.222432 5.625790 4.734445 1.107485 2.164051 2.791869 3.228975 4.255090 5.191782 4.667856 6.041272 3.260637 6.329534 6.344896 5.495932 4.271934 1.806881 0.000000 2.753440 5.151792 4.014650 6.009382 5.683378 5.179511 5.714152 4.779113 3.524906 2.179544 1.101557 2.724487 6.245373 7.005451 4.854662 6.610104 5.890514 6.735971 5.779271 5.260675 3.709502 4.350635 3.837091 0.000000 4.098504 4.370051 2.688086 4.555941 4.296064 3.985023 4.731512 4.113065 2.767831 2.147567 1.105831 3.294485 4.620690 5.626140 3.384608 5.160950 4.774420 5.770797 4.941451 4.917120 3.148254 3.810270 3.011099 1.799472 0.000000 3.934032 5.377801 3.569015 5.836160 5.885365 4.970279 6.295652 5.430629 2.906424 2.164409 1.107647 3.231614 5.793741 6.867516 5.054383 6.793877 5.470443 7.272052 6.598943 6.112900 4.498732 3.864225 2.685339 1.790436 1.779166 0.000000 2.444400 3.345733 3.742422 5.453639 5.747974 4.023607 5.273869 3.768167 2.729220 2.172677 3.562722 1.091876 6.054697 6.012914 5.587246 6.850109 4.213322 5.827305 5.804581 3.768898 3.409896 2.357421 3.565875 3.812858 4.213878 4.187972 0.000000 C9H15ClO2 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 0 175.54809999999998 AuxInfo=1/0/N:11,5,7,4,8,12,9,10,6,1,2,3/CRV:6.3,8.3/rA:27ClOOCCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2s7;s3;s9;s10;s1s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3302366 0.4278596 0.3830978 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= 5671 NPrTT= 27791 LenC2= 5308 LenP2D= 17889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.42D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -961.449558216166 -961.489906051238 -0.040347835072 -961.656680530336 -0.166774479098 -961.657134832610 -0.000454302275 -961.688845497484 -0.031710664873 -961.689561858197 -0.000716360713 -961.689598755280 -0.000036897083 -961.689606078642 -0.000007323362 -961.689503530078 0.000102548564 -961.689503505447 0.000000024630 -961.689503942915 -0.000000437468 -961.689504080665 -0.000000137750 -961.689504094287 -0.000000013622 -961.689504095274 -0.000000000987 -961.689504095430 -0.000000000156 -961.689504095430 0.000000000000 -961.689504095 16 9.578882736073e+02 -3.927781762933e+03 1.176174446363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.50D-15 1.19D-09 XBig12= 1.30D+02 5.96D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.50D-15 1.19D-09 XBig12= 1.84D+01 1.23D+00. 81 vectors produced by pass 2 Test12= 6.50D-15 1.19D-09 XBig12= 5.88D-02 3.03D-02. 81 vectors produced by pass 3 Test12= 6.50D-15 1.19D-09 XBig12= 2.22D-05 5.02D-04. 43 vectors produced by pass 4 Test12= 6.50D-15 1.19D-09 XBig12= 1.37D-09 4.92D-06. 3 vectors produced by pass 5 Test12= 6.50D-15 1.19D-09 XBig12= 9.68D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 370 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.614 14.195 108.915 0.372 -1.795 93.908 188.673 40.530 187.102 -1.977 -14.373 162.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1068.500S 2018-04-15T00:39:32.000+02:00 -100.69784 -18.76740 -18.76236 -9.99257 -9.95380 -9.95016 -9.93553 -9.92673 -9.89776 -9.89569 -9.89560 -9.89390 -9.17672 -7.00213 -6.98913 -6.98847 -0.96020 -0.90511 -0.78537 -0.73040 -0.72034 -0.68665 -0.63138 -0.60936 -0.57710 -0.56567 -0.49507 -0.48636 -0.45379 -0.44584 -0.42630 -0.42476 -0.40444 -0.39004 -0.37966 -0.37597 -0.36327 -0.35089 -0.34036 -0.33232 -0.32709 -0.31948 -0.30104 -0.29674 -0.29230 -0.28433 -0.26247 -0.24639 -0.22546 -0.21413 -0.21103 -0.03506 -0.00589 0.05821 0.06991 0.08702 0.10166 0.10414 0.10974 0.11978 0.12230 0.12904 0.13271 0.13878 0.14791 0.15863 0.15978 0.16635 0.17748 0.18335 0.18892 0.19396 0.20766 0.20903 0.21050 0.22354 0.22815 0.23432 0.25396 0.26596 0.27570 0.29215 0.29533 0.29876 0.31073 0.32478 0.33533 0.34600 0.35356 0.37538 0.37946 0.38796 0.39705 0.40644 0.42602 0.43485 0.45473 0.45801 0.47013 0.48175 0.50466 0.52477 0.54602 0.56571 0.58727 0.60274 0.68342 0.69087 0.70111 0.72469 0.74740 0.80042 0.84581 0.84955 0.85898 0.88846 0.92098 0.92787 0.95863 0.96082 0.97784 1.00006 1.00797 1.03489 1.05848 1.10410 1.10655 1.12558 1.13330 1.14403 1.16462 1.17498 1.18623 1.20061 1.21833 1.24351 1.25837 1.35293 1.37273 1.44990 1.67825 1.81806 5.88303 5.91272 5.91379 8.74442 22.35623 22.43751 22.52844 22.57554 22.59186 22.63596 22.65737 22.66529 22.68568 41.51597 41.56776 217.63316 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 27 Cl O O C C C C C C C C C H H H H H H H H H H H H H H H -0.065295 -0.247642 -0.279024 -0.421251 -0.403658 -0.028994 -0.386776 -0.299521 -0.384458 0.576646 -0.777410 -0.612870 0.221260 0.203350 0.218054 0.216739 0.217032 0.205988 0.202894 0.216244 0.211286 0.216806 0.209844 0.242477 0.247824 0.227898 0.272557 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C C C C C C -0.065295 -0.247642 -0.279024 0.003358 0.031134 0.188038 0.022107 0.128009 0.042193 0.576646 -0.059212 -0.340312 0.00000 -7.70502477e-01 -3.86855145e-01 1.36229178e-01 1.27613562e+02 1.41953425e+01 1.08915251e+02 3.72195643e-01 -1.79482932e+00 9.39075964e+01 -17.7119 -1.6334 -0.0021 -0.0013 0.0008 13.2206 23.8880 35.3875 55.7247 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 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|A|A|A 18.8463 35.0800 55.5046 125.5608 133.8323 148.5335 182.1393 215.4124 260.0667 274.7660 301.8804 335.0322 377.9916 412.6935 438.0039 500.6333 526.8371 565.1277 651.1400 733.4392 764.8755 773.8122 797.9551 841.2187 850.4056 852.8771 879.4467 925.5080 945.0289 958.5484 1006.5345 1020.9246 1040.0046 1053.6881 1054.6408 1108.0765 1119.6385 1171.8325 1183.7394 1187.3841 1234.3884 1254.4655 1269.4056 1302.0576 1307.2256 1329.2098 1342.5744 1347.3518 1352.8845 1360.5390 1365.3963 1392.9781 1446.4512 1447.9450 1455.5919 1460.7392 1464.5463 1469.8033 1472.7765 1666.5506 2976.1515 2980.1588 2984.5496 2990.0488 2990.8041 2997.2246 3008.7719 3044.8186 3051.0078 3054.8912 3058.3733 3072.7640 3084.5421 3108.3983 3193.5618 3.7474 7.2796 3.3175 3.3177 3.3815 1.0876 3.6617 3.8514 4.2493 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