Gaussian 09 GINC-KIMIK2033 CBGUSER 000292024 EM64L-G09RevD.01 10-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 197.57679999999993 0 1 AuxInfo=1/0/N:9,10,14,12,13,5,4,7,11,8,6,1,3,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1/rA:26ClO1NCCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s2s5s7;s4;s3;s1s6;s7;s11;s12s13;s4;s5;s5;s9;s9;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25015.inp" -scrdir="/scratch/" chk=000292024.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 000292024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 R26 R27 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 12 12 13 13 14 11 8 4 6 10 5 9 15 8 16 17 7 11 8 12 18 19 20 21 22 23 13 14 24 14 25 26 1.721 1.2124 1.5015 1.4272 1.4907 1.5392 1.527 1.129 1.5136 1.1092 1.1089 1.4151 1.4157 1.4862 1.4046 1.0956 1.0993 1.0971 1.1018 1.1006 1.1055 1.3927 1.393 1.0958 1.401 1.0923 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 3 5 5 9 4 4 4 8 8 16 3 3 7 6 6 8 2 2 5 4 4 4 18 18 19 3 3 3 21 21 22 1 1 6 7 7 14 11 11 14 12 12 13 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 10 10 5 9 15 9 15 15 8 16 17 16 17 17 7 11 11 8 12 12 5 7 7 18 19 20 19 20 20 21 22 23 22 23 23 6 13 13 14 24 24 14 25 25 13 26 26 113.6416 116.8081 114.6653 111.794 112.0692 104.4121 111.5309 108.3664 108.296 111.3446 110.6397 111.4889 109.7896 108.7685 104.582 122.2382 119.6574 117.9436 121.0596 120.1863 118.7186 121.3186 122.6554 116.0083 113.0147 111.0314 110.7254 107.4022 107.2341 107.1629 112.7625 112.7841 107.6442 107.1005 107.6071 108.7719 120.1042 118.3691 121.5071 120.7465 118.5654 120.6856 119.7902 120.0237 120.1838 119.8053 120.3404 119.8543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 6 6 6 10 10 10 4 4 10 10 4 4 4 6 6 6 3 3 3 9 9 9 15 15 15 3 3 3 5 5 5 15 15 15 4 4 16 16 17 17 3 3 11 11 3 3 7 7 6 6 12 12 6 6 8 8 1 1 6 6 7 7 24 24 11 11 25 25 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 9 15 5 9 15 7 11 7 11 21 22 23 21 22 23 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 2 7 2 7 2 7 8 12 8 12 1 13 1 13 2 5 2 5 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 49.4025 175.4612 -67.5421 -87.6192 38.4395 155.4362 -17.6978 157.5973 120.2707 -64.4342 141.6597 20.1854 -99.8057 5.069 -116.4053 123.6036 -55.2714 -177.6578 66.4029 178.3757 55.9894 -59.95 59.26 -63.1263 -179.0657 -72.4152 48.3457 167.2603 53.7866 174.5475 -66.5378 172.9442 -66.2949 52.6198 -151.8397 29.6532 -28.9645 152.5284 84.9182 -93.589 -8.5758 173.6213 176.0522 -1.7507 3.9663 -174.3973 179.4619 1.0984 -176.9491 1.5361 0.8853 179.3706 1.3053 -179.2712 -176.5486 2.8749 -178.3575 1.0985 0.0335 179.4895 -0.1398 179.8708 -179.551 0.4596 -0.5287 179.4608 -179.9838 0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 156 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= 6328 NPrTT= 31704 LenC2= 5943 LenP2D= 20210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.12D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00303 0.00633 0.00682 0.01148 0.01627 0.01708 0.01875 0.02055 0.02092 0.02125 0.02133 0.02152 0.02657 0.03059 0.03828 0.04376 0.04813 0.05419 0.05556 0.05785 0.06654 0.07089 0.07180 0.09123 0.09677 0.13947 0.15419 0.15766 0.15896 0.15989 0.16000 0.16023 0.16049 0.16168 0.16418 0.17913 0.19515 0.21362 0.21990 0.23808 0.24274 0.24822 0.25292 0.27561 0.28449 0.28837 0.29887 0.30591 0.31219 0.32685 0.32744 0.32831 0.32956 0.33262 0.33538 0.33810 0.33970 0.34069 0.34159 0.34322 0.34520 0.35023 0.35381 0.39192 0.40216 0.43176 0.45313 0.45958 0.47321 0.49422 0.89259 RFO step: Lambda=-9.85640089D-08. 1 2 0.00039783 0.00000021 0.00000156 0.00000156 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 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 D65 D66 D67 D68 3.46519 2.39426 2.83305 2.66194 2.79867 2.92058 2.90238 2.09813 2.89101 2.08646 2.09738 2.73070 2.70034 2.82265 2.68309 2.08710 2.08665 2.08702 2.07612 2.10066 2.08312 2.65048 2.65063 2.06922 2.68076 2.06813 2.06734 1.99458 2.05546 2.09253 1.92084 1.96728 1.84173 1.97335 1.87331 1.87955 1.91873 1.94930 1.93297 1.89662 1.89586 1.86879 2.10426 2.15336 2.02460 2.10421 2.11234 2.06412 2.11993 2.13251 2.03050 1.95967 1.93991 1.90272 1.89746 1.87830 1.88327 1.91650 1.94886 1.93515 1.88494 1.87954 1.89683 2.10421 2.03347 2.14271 2.11155 2.04705 2.12425 2.09573 2.08105 2.10587 2.07908 2.11351 2.09055 0.97669 -3.08596 -1.03922 -1.62052 0.60000 2.64675 -0.39806 2.69472 2.18662 -1.00378 3.05409 0.96382 -1.15419 0.48831 -1.60196 2.56321 -1.01119 -3.11794 1.08401 3.05485 0.94811 -1.13313 0.98469 -1.12206 3.07989 -1.17969 0.95009 3.02380 1.01272 -3.14069 -1.06698 3.07926 -1.07415 0.99956 -2.65784 0.50698 -0.51964 2.64518 1.50776 -1.61061 -0.13250 3.08664 3.05445 -0.00960 -0.04940 -3.10780 3.04543 -0.01297 -3.06174 0.05644 0.00441 3.12259 0.02608 3.14037 -3.03970 0.07458 -3.04210 0.06435 0.01946 3.12590 -0.01961 3.13234 -3.13267 0.01928 -0.00273 3.12864 -3.10867 0.02271 0.00009 -0.00006 0.00001 0.00000 0.00007 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00003 -0.00007 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 0.00004 0.00012 0.00010 0.00005 0.00006 0.00006 -0.00002 -0.00003 -0.00003 -0.00006 -0.00001 -0.00008 -0.00004 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00004 -0.00008 -0.00006 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00003 -0.00020 0.00004 0.00002 -0.00002 0.00006 -0.00008 -0.00005 -0.00008 0.00007 0.00003 0.00003 -0.00005 0.00000 -0.00003 0.00006 -0.00004 -0.00003 0.00000 0.00003 -0.00005 -0.00010 0.00015 -0.00007 -0.00013 0.00019 0.00003 -0.00004 0.00003 0.00001 0.00005 -0.00008 0.00003 0.00000 -0.00001 -0.00009 -0.00001 0.00009 -0.00002 0.00000 0.00002 -0.00010 0.00007 0.00004 0.00007 -0.00003 -0.00004 -0.00001 0.00013 0.00007 0.00041 0.00054 0.00049 0.00004 -0.00020 -0.00032 -0.00056 0.00026 0.00018 0.00021 0.00063 0.00056 0.00058 0.00011 0.00008 0.00001 0.00000 -0.00003 -0.00010 0.00007 0.00004 -0.00003 -0.00088 -0.00099 -0.00091 -0.00075 -0.00086 -0.00079 -0.00084 -0.00095 -0.00088 0.00003 -0.00015 0.00009 -0.00010 0.00008 -0.00011 -0.00010 -0.00025 0.00011 -0.00003 0.00011 0.00029 -0.00012 0.00006 -0.00003 0.00015 0.00010 0.00029 0.00000 0.00009 -0.00014 -0.00005 0.00011 0.00012 -0.00006 -0.00005 0.00000 0.00005 -0.00009 -0.00004 0.00003 -0.00002 0.00002 -0.00003 0.00023 -0.00006 -0.00003 0.00002 0.00019 0.00008 -0.00002 -0.00007 -0.00004 0.00003 0.00003 0.00016 -0.00009 -0.00015 0.00007 0.00001 0.00004 0.00003 0.00005 -0.00005 -0.00004 -0.00001 -0.00002 0.00000 0.00010 -0.00001 0.00002 -0.00001 -0.00015 -0.00037 0.00014 0.00009 -0.00017 0.00011 -0.00010 -0.00011 0.00008 -0.00001 -0.00006 -0.00007 0.00019 -0.00012 0.00014 -0.00013 -0.00002 0.00001 -0.00007 0.00006 -0.00003 0.00010 -0.00008 0.00001 0.00005 -0.00001 -0.00003 0.00008 -0.00012 0.00010 -0.00009 -0.00011 0.00005 -0.00005 0.00010 -0.00004 -0.00006 0.00010 0.00006 0.00004 -0.00010 -0.00005 0.00017 -0.00012 -0.00002 -0.00001 0.00002 -0.00058 -0.00025 -0.00043 0.00047 0.00080 0.00061 0.00066 0.00030 -0.00033 -0.00070 -0.00063 -0.00071 -0.00069 0.00036 0.00028 0.00030 0.00001 0.00005 0.00026 -0.00031 -0.00027 -0.00006 -0.00018 -0.00013 0.00007 0.00004 0.00005 -0.00007 0.00039 0.00041 0.00028 0.00026 0.00027 0.00015 0.00002 0.00025 0.00002 0.00024 -0.00006 0.00016 -0.00031 -0.00037 0.00003 -0.00003 0.00045 0.00040 0.00011 0.00005 0.00005 -0.00017 0.00011 -0.00012 -0.00001 0.00006 -0.00007 0.00000 -0.00008 -0.00012 -0.00003 -0.00007 0.00004 0.00013 -0.00005 0.00005 -0.00002 -0.00011 0.00002 -0.00007 0.00029 -0.00001 0.00001 0.00013 0.00029 0.00013 0.00004 -0.00001 -0.00006 0.00001 0.00000 0.00010 -0.00010 -0.00022 0.00003 -0.00004 0.00001 -0.00001 0.00003 -0.00006 -0.00007 -0.00009 -0.00007 0.00000 0.00008 -0.00004 0.00001 0.00000 -0.00017 -0.00056 0.00017 0.00012 -0.00018 0.00017 -0.00018 -0.00016 -0.00001 0.00006 -0.00003 -0.00004 0.00014 -0.00012 0.00011 -0.00007 -0.00006 -0.00002 -0.00007 0.00010 -0.00008 0.00001 0.00007 -0.00005 -0.00008 0.00018 0.00000 0.00004 -0.00009 0.00011 -0.00004 -0.00019 0.00008 -0.00005 0.00009 -0.00013 -0.00007 0.00019 0.00004 0.00005 -0.00008 -0.00015 0.00023 -0.00008 0.00005 -0.00004 -0.00002 -0.00059 -0.00012 -0.00036 0.00088 0.00134 0.00110 0.00070 0.00010 -0.00066 -0.00126 -0.00037 -0.00053 -0.00048 0.00099 0.00084 0.00088 0.00012 0.00013 0.00027 -0.00031 -0.00030 -0.00016 -0.00011 -0.00009 0.00005 -0.00084 -0.00094 -0.00098 -0.00036 -0.00046 -0.00051 -0.00058 -0.00068 -0.00073 0.00006 0.00009 0.00011 0.00014 0.00001 0.00005 -0.00041 -0.00062 0.00015 -0.00006 0.00056 0.00068 -0.00001 0.00011 0.00002 -0.00002 0.00021 0.00017 -0.00001 0.00015 -0.00021 -0.00005 0.00003 0.00000 -0.00009 -0.00012 0.00004 0.00018 -0.00014 0.00001 0.00001 -0.00013 0.00004 -0.00010 3.46548 2.39426 2.83306 2.66207 2.79896 2.92071 2.90242 2.09813 2.89096 2.08646 2.09737 2.73080 2.70024 2.82243 2.68312 2.08707 2.08665 2.08701 2.07616 2.10060 2.08305 2.65039 2.65056 2.06922 2.68084 2.06809 2.06735 1.99457 2.05529 2.09198 1.92101 1.96740 1.84154 1.97353 1.87313 1.87939 1.91872 1.94937 1.93293 1.89658 1.89600 1.86867 2.10437 2.15329 2.02454 2.10419 2.11227 2.06422 2.11985 2.13252 2.03057 1.95962 1.93983 1.90290 1.89746 1.87835 1.88318 1.91661 1.94882 1.93496 1.88502 1.87949 1.89692 2.10408 2.03340 2.14290 2.11159 2.04710 2.12417 2.09557 2.08129 2.10579 2.07914 2.11347 2.09053 0.97611 -3.08609 -1.03958 -1.61965 0.60135 2.64785 -0.39736 2.69482 2.18596 -1.00504 3.05372 0.96329 -1.15468 0.48930 -1.60113 2.56409 -1.01107 -3.11780 1.08429 3.05454 0.94781 -1.13329 0.98458 -1.12215 3.07994 -1.18052 0.94916 3.02282 1.01235 -3.14115 -1.06749 3.07867 -1.07483 0.99883 -2.65779 0.50707 -0.51953 2.64533 1.50777 -1.61056 -0.13291 3.08602 3.05459 -0.00966 -0.04883 -3.10712 3.04542 -0.01286 -3.06173 0.05642 0.00462 3.12276 0.02607 3.14052 -3.03991 0.07454 -3.04207 0.06435 0.01937 3.12578 -0.01957 3.13252 -3.13281 0.01929 -0.00272 3.12852 -3.10863 0.02260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000018 0.002040 0.000398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.620337e-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 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 12 12 13 13 14 11 8 4 6 10 5 9 15 8 16 17 7 11 8 12 18 19 20 21 22 23 13 14 24 14 25 26 1.8337 1.267 1.4992 1.4086 1.481 1.5455 1.5359 1.1103 1.5299 1.1041 1.1099 1.445 1.429 1.4937 1.4198 1.1044 1.1042 1.1044 1.0986 1.1116 1.1023 1.4026 1.4027 1.095 1.4186 1.0944 1.094 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 4 4 6 3 3 3 5 5 9 4 4 4 8 8 16 3 3 7 6 6 8 2 2 5 4 4 4 18 18 19 3 3 3 21 21 22 1 1 6 7 7 14 11 11 14 12 12 13 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 10 10 5 9 15 9 15 15 8 16 17 16 17 17 7 11 11 8 12 12 5 7 7 18 19 20 19 20 20 21 22 23 22 23 23 6 13 13 14 24 24 14 25 25 13 26 26 114.2807 117.7691 119.8934 110.0558 112.7167 105.5232 113.0647 107.3327 107.6901 109.9349 111.6868 110.7508 108.6681 108.6245 107.0738 120.5655 123.3786 116.0013 120.5624 121.0279 118.2654 121.4631 122.1838 116.3392 112.2808 111.1489 109.0176 108.7162 107.6189 107.9035 109.8071 111.6614 110.876 107.9989 107.6898 108.6803 120.5621 116.5091 122.7684 120.983 117.2874 121.7104 120.0762 119.2355 120.6572 119.1226 121.095 119.7797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 6 10 10 10 4 4 10 10 4 4 4 6 6 6 3 3 3 9 9 9 15 15 15 3 3 3 5 5 5 15 15 15 4 4 16 16 17 17 3 3 11 11 3 3 7 7 6 6 12 12 6 6 8 8 1 1 6 6 7 7 24 24 11 11 25 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 9 15 5 9 15 7 11 7 11 21 22 23 21 22 23 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 2 7 2 7 2 7 8 12 8 12 1 13 1 13 2 5 2 5 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 55.9604 -176.8127 -59.543 -92.8492 34.3777 151.6475 -22.8073 154.3959 125.2842 -57.5126 174.9866 55.2226 -66.1305 27.9784 -91.7856 146.8613 -57.937 -178.6446 62.1094 175.0302 54.3226 -64.9234 56.4184 -64.2892 176.4648 -67.591 54.4363 173.2511 58.0244 -179.9484 -61.1335 176.4285 -61.5443 57.2706 -152.2833 29.0475 -29.7729 151.5579 86.3883 -92.2809 -7.5915 176.8516 175.0068 -0.5501 -2.8303 -178.0639 174.4904 -0.7432 -175.425 3.2337 0.2525 178.9112 1.4944 179.9298 -174.162 4.2734 -174.2992 3.6869 1.1148 179.1008 -1.1234 179.47 -179.4889 1.1045 -0.1564 179.2581 -178.1135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 197.57679999999993 AuxInfo=1/0/N:9,10,14,12,13,5,4,7,11,8,6,1,3,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1/rA:26ClO1NCCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s2s5s7;s4;s3;s1s6;s7;s11;s12s13;s4;s5;s5;s9;s9;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.342654 0.000000 2.996900 4.162135 0.000000 4.446552 3.613626 1.501467 0.000000 5.375234 2.380892 2.517880 1.539230 0.000000 2.722129 3.636317 1.427235 2.451551 2.884024 0.000000 4.019617 2.371373 2.488848 2.817732 2.544114 1.415122 0.000000 5.247393 1.212434 2.949815 2.521122 1.513569 2.526176 1.486211 0.000000 5.261300 4.861090 2.511782 1.527009 2.534996 3.796091 4.318361 3.877352 0.000000 3.057762 5.147232 1.490684 2.548613 3.345322 2.456597 3.572981 3.976938 2.893457 0.000000 1.720998 4.793931 2.457773 3.739798 4.298587 1.415669 2.425745 3.802292 4.953064 3.077608 0.000000 4.505698 2.823304 3.762302 4.194208 3.833881 2.444260 1.404617 2.487558 5.708440 4.766312 2.785262 0.000000 2.679366 5.030587 3.741662 4.859596 5.162535 2.450372 2.807412 4.291836 6.197870 4.402752 1.392666 2.417221 0.000000 3.987412 4.214024 4.251992 5.041961 4.975117 2.828546 2.431832 3.776372 6.515871 5.104666 2.416790 1.392951 1.400957 0.000000 4.634150 3.723550 2.091107 1.128952 2.176890 2.712535 2.940428 2.751997 2.165330 3.411421 3.869707 4.154264 4.858184 4.972997 0.000000 6.392688 2.572441 3.478688 2.191596 1.109175 3.911632 3.435509 2.158227 2.765659 4.307895 5.323971 4.606373 6.139602 5.840088 2.538787 0.000000 5.600535 2.869738 2.849757 2.202139 1.108904 3.287433 3.069663 2.144899 2.809593 3.176031 4.630863 4.316301 5.528327 5.399957 3.117502 1.754783 0.000000 5.579398 5.150723 2.907416 2.200071 2.777167 4.189224 4.715658 4.205611 1.095614 2.774297 5.333715 6.118247 6.599009 6.933214 3.105840 3.050970 2.601292 0.000000 4.973172 5.750150 2.696237 2.178335 3.494336 4.073918 4.861752 4.691489 1.099321 2.941843 5.002158 6.210197 6.317782 6.834787 2.548989 3.803443 3.794939 1.768987 0.000000 6.242630 5.019094 3.452783 2.172811 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3.436727 3.899676 5.383930 7.094735 5.117607 2.157505 3.408463 1.092270 2.166669 5.802374 7.212430 6.559878 7.487645 7.104496 7.935505 4.575507 6.069529 5.483016 4.322182 0.000000 4.839085 4.877001 5.339786 6.094940 5.945736 3.916943 3.418731 4.644246 7.583256 6.167636 3.402231 2.157933 2.159968 1.088424 5.971197 6.753962 6.365197 8.005496 7.908755 8.217914 5.742675 6.881406 6.853819 2.501971 2.491938 0.000000 0.8023157 0.6131151 0.3655385 -9.95954 -9.95145 -9.92627 -9.92211 -9.91694 -9.91132 -9.91084 -9.90570 -9.89806 -9.19197 -7.01726 -7.00397 -7.00310 -0.97821 -0.88107 -0.82573 -0.77689 -0.73001 -0.70720 -0.67343 -0.65242 -0.62818 -0.58710 -0.55812 -0.52646 -0.49455 -0.47415 -0.45336 -0.45043 -0.42317 -0.41248 -0.40130 -0.39925 -0.39023 -0.37873 -0.37023 -0.36066 -0.35392 -0.35075 -0.33660 -0.33381 -0.32547 -0.32047 -0.30941 -0.29519 -0.27332 -0.25275 -0.22652 -0.20199 -0.18081 -0.09004 -0.04229 -0.00212 0.01935 0.07028 0.07774 0.09314 0.10007 0.10828 0.11344 0.11880 0.12951 0.13365 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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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97444 1.00947 1.08811 0.92136 1.80371 1.78326 1.80213 0.22664 0.22829 0.22753 0.94234 0.68229 0.91384 0.93127 0.52990 0.95673 1.13244 0.85922 0.97324 0.84089 1.34772 1.09316 0.96582 0.43189 0.19389 0.33889 1.15931 0.83088 0.82087 0.79178 0.92658 1.02669 1.07969 0.09143 0.19147 0.27140 1.17439 0.81415 0.73183 0.55556 0.81620 0.85277 0.90735 0.05239 0.05340 0.16358 1.17423 0.81409 0.72403 0.64196 0.89858 0.89156 0.90910 0.16191 0.11382 0.18798 1.17435 0.81374 0.76085 0.34239 0.86836 0.91471 0.79941 -0.15646 -0.12505 0.19124 1.17427 0.81381 0.75035 0.43043 0.92222 0.90648 0.81604 -0.03910 -0.23779 0.25042 1.17453 0.81372 0.79167 0.31419 0.93953 0.88159 0.68382 0.10099 0.06977 0.16206 1.17420 0.81428 0.72463 0.70420 0.88805 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.57679999999993 AuxInfo=1/0/N:9,10,14,12,13,5,4,7,11,8,6,1,3,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1/rA:26ClO1NCCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s2s5s7;s4;s3;s1s6;s7;s11;s12s13;s4;s5;s5;s9;s9;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.531012 0.000000 3.162792 4.193361 0.000000 4.568614 3.667009 1.499188 0.000000 5.536040 2.443181 2.495057 1.545505 0.000000 2.840608 3.713104 1.408637 2.443074 2.910911 0.000000 4.151066 2.419164 2.478420 2.810362 2.568909 1.445025 0.000000 5.392828 1.266990 2.926444 2.518203 1.529858 2.552288 1.493681 0.000000 5.372435 4.940180 2.526826 1.535873 2.570483 3.798109 4.333436 3.903484 0.000000 3.240728 5.260545 1.480992 2.551432 3.377589 2.501410 3.653177 4.036379 2.898465 0.000000 1.833698 4.852052 2.498207 3.759759 4.337993 1.428959 2.437309 3.822214 4.983388 3.166793 0.000000 4.631852 2.846484 3.777440 4.203710 3.868464 2.493816 1.419829 2.501121 5.735407 4.870752 2.804170 0.000000 2.761438 5.076898 3.785159 4.885461 5.206330 2.485696 2.824152 4.313934 6.234027 4.504544 1.402574 2.432417 0.000000 4.099363 4.245342 4.294957 5.072046 5.023009 2.887137 2.456374 3.800339 6.559365 5.223457 2.444156 1.402655 1.418596 0.000000 4.697215 3.724382 2.090753 1.110285 2.154936 2.654046 2.860649 2.693574 2.151276 3.392782 3.838988 4.093811 4.831334 4.942340 0.000000 6.541930 2.602784 3.466104 2.206530 1.104106 3.929793 3.439551 2.154262 2.808468 4.334397 5.353345 4.616355 6.169312 5.867332 2.539761 0.000000 5.742815 2.934471 2.776606 2.199073 1.109885 3.281351 3.081811 2.157974 2.878323 3.180826 4.638326 4.338567 5.540177 5.423354 3.089838 1.780582 0.000000 5.681488 5.283923 2.880671 2.205674 2.842785 4.197756 4.767617 4.276745 1.104448 2.735431 5.364592 6.186476 6.645567 7.004198 3.094272 3.133571 2.709389 0.000000 5.080717 5.811036 2.762711 2.191331 3.530101 4.077653 4.865228 4.704964 1.104207 3.007189 5.039963 6.220314 6.353251 6.867912 2.510325 3.832086 3.878290 1.794919 0.000000 6.358447 5.025869 3.463312 2.164273 2.816880 4.594704 4.876340 4.185063 1.104405 3.981476 5.849226 6.236015 7.017387 7.190266 2.449835 2.606693 3.257671 1.782672 1.785711 0.000000 2.548199 5.785957 2.122033 3.474388 4.223229 2.619142 3.893724 4.588067 3.968031 1.098637 2.775932 4.887693 4.040425 4.956580 4.186381 5.253064 4.001376 3.821711 3.964216 5.054296 0.000000 4.200171 5.089845 2.155088 2.823240 3.185921 3.059882 3.896637 3.977231 3.055614 1.111621 3.891417 5.130521 5.109215 5.642152 3.852063 4.096552 2.636599 2.548435 3.458672 4.041162 1.788140 0.000000 3.608566 6.091624 2.138223 2.886427 3.980260 3.360618 4.558992 4.856595 2.688595 1.102339 3.940779 5.813426 5.331023 6.142582 3.644900 4.785020 3.847290 2.494697 2.460984 3.780336 1.777120 1.798834 0.000000 5.726326 2.473451 4.630755 4.795748 4.169482 3.464309 2.154162 2.652721 6.314492 5.750416 3.898474 1.094984 3.440010 2.186557 4.641018 4.722235 4.653907 6.764499 6.908873 6.669639 5.855033 5.884078 6.698739 0.000000 2.840762 6.151189 4.656110 5.849421 6.268173 3.463711 3.918260 5.408301 7.123475 5.211942 2.159703 3.430080 1.094408 2.189386 5.774697 7.242177 6.571002 7.522767 7.132715 7.949312 4.580308 5.878717 5.958176 4.358538 0.000000 4.937610 4.908938 5.388824 6.132066 6.001169 3.981042 3.452830 4.677795 7.632181 6.292193 3.432326 2.179278 2.179636 1.093989 5.949716 6.788138 6.396654 8.084882 7.943379 8.228180 5.966003 6.686890 7.216169 2.543276 2.520088 0.000000 0.7787285 0.5893621 0.3530573 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= 170 170 170 170 170 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 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= 6328 NPrTT= 31704 LenC2= 5920 LenP2D= 20091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.43D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1015.28114871646 -1015.24188127835 0.039267438107 -1015.43186451939 -0.189983241037 -1015.52218832634 -0.090323806952 -1015.56216477437 -0.039976448026 -1015.56421193545 -0.002047161082 -1015.56455161527 -0.000339679820 -1015.56460467927 -0.000053064003 -1015.56461465659 -0.000009977314 -1015.56472246384 -0.000107807254 -1015.56472241231 0.000000051529 -1015.56472274961 -0.000000337297 -1015.56472290722 -0.000000157611 -1015.56472294482 -0.000000037604 -1015.56472294633 -0.000000001502 -1015.56472294657 -0.000000000242 -1015.56472294654 0.000000000025 -1015.56472294656 -0.000000000020 -1015.56472295 18 1.012146642755e+03 -4.380448663562e+03 1.355762505050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.55589149e-01 8.96677302e-01 2.02924941e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006106014 0.047781619 -0.005161196 -0.002926825 -0.079654764 0.006458087 0.003288966 -0.013713672 0.015213137 0.003573439 -0.000379500 -0.010443086 -0.011011615 0.003165453 -0.000227439 -0.010975565 0.013934542 -0.007927230 -0.003088206 -0.004080683 -0.002931245 0.001683647 0.064173713 -0.005600701 -0.001130792 0.005973237 -0.005163272 -0.001335615 0.014231581 -0.005670143 -0.001270531 -0.031536250 0.004218917 0.003160800 -0.012561285 0.000115189 0.008164029 0.003121691 0.001451003 0.006535524 -0.009089142 -0.000209806 -0.003209927 0.001012607 0.010585447 0.003607370 -0.000409169 -0.000959956 0.002162806 0.002699697 0.001480008 -0.001424634 -0.000549772 0.005725009 0.001126553 0.002999308 -0.002359975 -0.002326020 -0.003917607 -0.002253502 0.000669063 -0.002558951 -0.002461667 -0.002473830 -0.003128019 0.000654778 -0.001883792 0.001921992 0.005764324 -0.001575477 0.000641103 0.000509518 0.000905410 0.001838182 -0.000480286 0.003649205 -0.001915912 -0.000325910 0.079654764 0.014321920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1015.57969175923 -1015.57974008557 -0.000048326340 -1015.57972621730 0.000013868276 -1015.57974147072 -0.000015253424 -1015.57984482285 -0.000103352135 -1015.57984497622 -0.000000153364 -1015.57984483884 0.000000137375 -1015.57984515805 -0.000000319211 -1015.57984516647 -0.000000008414 -1015.57984516800 -0.000000001527 -1015.57984516809 -0.000000000097 -1015.57984516807 0.000000000018 -1015.57984516807 0.000000000008 -1015.57984517 13 1.011492756705e+03 -4.350166181679e+03 1.340987230726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708830 -18.752027 -14.029420 -9.989464 -9.971893 -9.971090 -9.954389 -9.931093 -9.929563 -9.924766 -9.917244 -9.916903 -9.910531 -9.903726 -9.187851 -7.013560 -7.000012 -6.999495 -0.946578 -0.883478 -0.807011 -0.766753 -0.731496 -0.707174 -0.676576 -0.653543 -0.632788 -0.586157 -0.560637 -0.527671 -0.495036 -0.478006 -0.452510 -0.449330 -0.425804 -0.412563 -0.395683 -0.394147 -0.387861 -0.378024 -0.372440 -0.358969 -0.354799 -0.351727 -0.336462 -0.333190 -0.325459 -0.319478 -0.310323 -0.288236 -0.272435 -0.257076 -0.230184 -0.202176 -0.182877 -0.098049 -0.048660 -0.024961 -0.008655 0.066219 0.074917 0.087294 0.095332 0.110034 0.111228 0.123096 0.128087 0.134254 0.134757 0.139208 0.146137 0.154943 0.162229 0.174565 0.188173 0.198226 0.204460 0.212931 0.219103 0.229343 0.239544 0.247760 0.251591 0.266054 0.273463 0.284690 0.287624 0.295531 0.316447 0.324096 0.326488 0.342408 0.349230 0.356290 0.360248 0.365493 0.378138 0.379415 0.385179 0.391593 0.406604 0.418284 0.419803 0.433994 0.435093 0.448885 0.464071 0.475759 0.481342 0.510301 0.533552 0.547886 0.558781 0.589992 0.597954 0.610782 0.629873 0.664459 0.681878 0.690335 0.722887 0.746706 0.759403 0.778573 0.797504 0.825464 0.851225 0.869908 0.879475 0.907942 0.917598 0.949748 0.973691 0.982867 0.987389 1.014464 1.026973 1.052572 1.067224 1.089864 1.105342 1.115227 1.135981 1.153922 1.159138 1.183604 1.198136 1.254334 1.275352 1.316867 1.390827 1.435477 1.552173 1.680009 5.884561 5.907957 5.942020 8.831866 22.286679 22.492606 22.545159 22.553642 22.577127 22.593272 22.627775 22.653190 22.679111 22.686848 22.768971 31.560307 41.550657 217.736250 137.016862 29.117120 22.047479 15.955774 15.955275 15.954891 15.959798 15.957287 15.954671 15.952942 15.954455 15.955251 15.954587 15.956083 21.398127 20.479245 20.497237 20.497544 2.607092 1.772075 1.992401 2.157477 1.606991 1.639168 1.921210 1.494921 1.599684 1.498615 1.594455 1.591005 1.447089 1.415442 1.362552 1.209736 1.176013 1.384049 1.521645 1.310203 1.361419 1.434579 1.645191 1.151057 1.306121 1.165647 1.457444 1.461739 1.540416 1.637724 1.410974 1.824413 2.372231 1.395104 1.663714 2.332714 1.719440 1.761915 1.665976 2.523216 1.868559 1.187344 1.450640 1.790539 1.133884 1.296077 1.181812 1.397866 1.222275 1.182191 1.315449 1.323758 1.248896 1.028776 1.465388 1.396383 1.141657 1.763036 1.454534 1.546979 1.372763 1.452196 1.286998 1.597432 1.770284 1.542198 1.444014 1.621302 1.684343 1.441218 1.629188 1.574041 1.817168 1.556048 1.728647 1.866978 1.789847 1.918632 2.012695 2.232902 1.929649 1.849392 1.822328 2.000530 2.071051 2.429341 2.048885 2.229333 1.668009 2.302903 1.894485 2.159353 2.620933 2.447564 2.074273 2.075353 2.491558 2.349299 2.569684 2.844962 2.718476 3.018008 2.539509 2.496319 2.635901 2.380856 2.697735 2.733034 2.594745 2.871045 2.605960 2.915480 2.852254 2.951617 2.929375 2.918601 3.002178 2.875942 2.966839 2.723030 2.758116 2.735878 2.687214 2.694026 2.699312 2.893036 2.711726 3.221443 3.036162 2.732971 2.950436 2.723263 2.824768 3.006421 4.251201 5.162081 16.517136 16.580832 16.511411 34.873160 57.411469 57.412799 57.408711 57.405720 57.399344 57.407533 57.385305 57.393164 57.392651 57.392456 57.382832 80.070000 105.843881 561.956070 1.011492756705D+03 PT1861.800S 2018-04-10T12:09:34.000+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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H 0.010827 -0.177164 -0.190099 -0.121645 -0.517265 0.416453 0.212887 0.068132 -0.734852 -0.651039 -0.353963 -0.385911 -0.238101 -0.240522 0.242778 0.245083 0.240570 0.212297 0.238967 0.235249 0.247235 0.218036 0.249064 0.277170 0.255580 0.240234 0.00000 -9.97109 -9.95439 -9.93109 -9.92956 -9.92477 -9.91724 -9.91690 -9.91053 -9.90373 -9.18785 -7.01356 -7.00001 -6.99949 -0.94658 -0.88348 -0.80701 -0.76675 -0.73150 -0.70717 -0.67658 -0.65354 -0.63279 -0.58616 -0.56064 -0.52767 -0.49504 -0.47801 -0.45251 -0.44933 -0.42580 -0.41256 -0.39568 -0.39415 -0.38786 -0.37802 -0.37244 -0.35897 -0.35480 -0.35173 -0.33646 -0.33319 -0.32546 -0.31948 -0.31032 -0.28824 -0.27244 -0.25708 -0.23018 -0.20218 -0.18288 -0.09805 -0.04866 -0.02496 -0.00865 0.06622 0.07492 0.08729 0.09533 0.11003 0.11123 0.12310 0.12809 0.13425 0.13476 0.13921 0.14614 0.15494 0.16223 0.17457 0.18817 0.19823 0.20446 0.21293 0.21910 0.22934 0.23954 0.24776 0.25159 0.26605 0.27346 0.28469 0.28762 0.29553 0.31645 0.32410 0.32649 0.34241 0.34923 0.35629 0.36025 0.36549 0.37814 0.37941 0.38518 0.39159 0.40660 0.41828 0.41980 0.43399 0.43509 0.44889 0.46407 0.47576 0.48134 0.51030 0.53355 0.54789 0.55878 0.58999 0.59795 0.61078 0.62987 0.66446 0.68188 0.69034 0.72289 0.74671 0.75940 0.77857 0.79750 0.82546 0.85123 0.86991 0.87948 0.90794 0.91760 0.94975 0.97369 0.98287 0.98739 1.01446 1.02697 1.05257 1.06722 1.08986 1.10534 1.11523 1.13598 1.15392 1.15914 1.18360 1.19814 1.25433 1.27535 1.31687 1.39083 1.43548 1.55217 1.68001 5.88456 5.90796 5.94202 8.83187 22.28668 22.49261 22.54516 22.55364 22.57713 22.59327 22.62778 22.65319 22.67911 22.68685 22.76897 31.56031 41.55066 217.73625 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70883 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-0.02870 1.10056 -0.20030 0.52926 0.58139 -0.51248 0.00405 -0.25238 -0.58502 -1.26689 -0.02447 0.67683 0.40878 0.11008 0.24719 -0.38765 -0.67977 0.87638 -0.00825 0.61723 -1.01941 1.11892 -1.59584 2.49144 1.14118 0.46363 -0.16035 -0.90007 0.95108 2.61262 -0.97224 0.24870 -0.01027 -0.07317 0.00310 -0.07516 -0.05253 0.03736 0.04528 0.09892 -0.00199 -0.07916 0.00825 0.01182 0.04306 0.09356 0.04694 -0.02880 0.01452 -0.01796 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97471 1.01009 1.08747 0.93083 1.80299 1.78235 1.80214 0.22712 0.22899 0.22789 0.92810 0.66254 0.90967 0.95108 0.58427 0.97559 1.13254 0.85915 0.97654 0.86592 1.34181 1.05621 0.96581 0.44677 0.21784 0.35476 1.15919 0.83105 0.81164 0.76493 0.93309 1.03910 1.09151 0.10343 0.17929 0.28147 1.17438 0.81414 0.73214 0.55558 0.81791 0.85374 0.90804 0.04831 0.04563 0.13517 1.17425 0.81411 0.72427 0.64324 0.89472 0.88449 0.91107 0.15976 0.10543 0.19617 1.17437 0.81382 0.76049 0.35019 0.86818 0.90455 0.79857 -0.16212 -0.13542 0.18516 1.17431 0.81386 0.74803 0.45608 0.91370 0.88965 0.81684 -0.03811 -0.23186 0.26281 1.17463 0.81376 0.78967 0.35534 0.92568 0.86348 0.67000 0.10343 0.05767 0.17518 1.17422 0.81430 0.72304 0.71763 0.88269 0.90874 0.92745 0.17441 0.20019 0.21744 1.17425 0.81431 0.73174 0.72181 0.96870 0.86596 0.84965 0.22230 0.15939 0.15094 1.17446 0.81384 0.73869 0.71355 0.94541 0.73741 0.85846 0.05658 -0.00597 0.26849 1.17440 0.81400 0.75572 0.56313 0.91450 0.96472 0.72703 0.06112 0.18608 0.21384 1.17441 0.81404 0.75719 0.53150 0.93104 0.92318 0.75165 0.10598 0.02006 0.22638 1.17437 0.81417 0.75121 0.53443 0.93862 0.90548 0.77493 0.09665 0.00654 0.25095 0.51537 0.23945 0.50680 0.24769 0.50563 0.25620 0.51122 0.26779 0.50939 0.25325 0.50905 0.26296 0.50958 0.23710 0.51203 0.27133 0.51459 0.23965 0.50932 0.20978 0.51141 0.23243 0.51446 0.24595 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O N C C C C C C C C C C C H H H H H H H H H H H H -0.053676 -0.217360 -0.194695 -0.085058 -0.507511 0.442229 0.194691 0.071160 -0.740105 -0.659045 -0.300926 -0.374537 -0.235422 -0.247340 0.245188 0.245508 0.238176 0.220994 0.237363 0.227996 0.253325 0.216636 0.245767 0.280897 0.256160 0.239585 0.00000 -4.12689477e-01 9.57850473e-01 1.46279687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0490 2.4346 0.3718 2.6769 -77.3045 -101.4903 -89.7977 -9.7305 0.3064 3.5282 12.2263 -11.9595 -0.2669 -9.7305 0.3064 3.5282 -8.4985 -31.8280 2.6020 5.3467 -27.0772 -4.5018 -17.6972 -21.2362 -0.0442 -1.6241 -1942.1265 -1863.0658 -209.7291 -89.0269 12.9979 -169.2272 28.7873 8.4688 6.5616 -645.2760 -397.1415 -329.3207 7.5339 8.0394 -19.6272 0 -1015.5798452 4.236E-9 4.455E-5 9.0899762,-8.8915795,-0.1983968,-7.234388,0.2277995,2.6231576 C01 [X(C11H12Cl1N1O1)] -0.4126895 0.9578505 0.1462797 @ 0.000006138 0.000093338 -0.000019084 0.000003608 0.000063105 0.000012561 -0.000002300 -0.000047852 -0.000148619 -0.000018967 0.000045849 0.000066205 0.000040799 -0.000055458 0.000004833 0.000022171 0.000112009 0.000058196 -0.000069267 -0.000104249 0.000015478 0.000067879 -0.000021119 -0.000025712 -0.000020991 -0.000036441 -0.000003293 -0.000015842 0.000032981 0.000081946 -0.000029670 -0.000174379 0.000005335 0.000036305 0.000039795 0.000004095 0.000004632 0.000128904 -0.000012356 -0.000023669 -0.000039348 0.000003888 -0.000004327 -0.000010670 0.000004863 0.000000211 -0.000018363 0.000018248 -0.000014660 0.000005193 0.000001963 0.000004547 -0.000011296 -0.000015498 -0.000016677 -0.000012082 -0.000008539 -0.000009743 -0.000002040 -0.000006244 -0.000006360 0.000021307 0.000003077 0.000009086 0.000002307 -0.000023152 0.000009759 -0.000016281 -0.000009327 0.000021412 0.000003261 0.000002519 -0.000001695 -0.000010592 -0.000007531 0.000007622 0.000012122 -0.000003854 197.57679999999993 AuxInfo=1/0/N:9,10,14,12,13,5,4,7,11,8,6,1,3,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1/rA:26ClO1NCCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s2s5s7;s4;s3;s1s6;s7;s11;s12s13;s4;s5;s5;s9;s9;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000292024 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.57679999999993 0 1 AuxInfo=1/0/N:9,10,14,12,13,5,4,7,11,8,6,1,3,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1/rA:26ClO1NCCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s2s5s7;s4;s3;s1s6;s7;s11;s12s13;s4;s5;s5;s9;s9;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25654.inp" -scrdir="/scratch/" chk=000292024-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 000292024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000231 0.000076 0.030483 0.009903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.218463e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 982.1063930123 172 396 172 55 55 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 0 197.57679999999993 AuxInfo=1/0/N:9,10,14,12,13,5,4,7,11,8,6,1,3,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1/rA:26ClO1NCCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s2s5s7;s4;s3;s1s6;s7;s11;s12s13;s4;s5;s5;s9;s9;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.531012 0.000000 3.162792 4.193361 0.000000 4.568614 3.667009 1.499188 0.000000 5.536039 2.443180 2.495057 1.545505 0.000000 2.840608 3.713103 1.408637 2.443073 2.910910 0.000000 4.151066 2.419163 2.478420 2.810362 2.568909 1.445025 0.000000 5.392828 1.266989 2.926444 2.518203 1.529858 2.552288 1.493681 0.000000 5.372435 4.940180 2.526826 1.535873 2.570483 3.798108 4.333436 3.903484 0.000000 3.240728 5.260545 1.480992 2.551432 3.377589 2.501410 3.653178 4.036380 2.898464 0.000000 1.833699 4.852051 2.498207 3.759758 4.337992 1.428959 2.437308 3.822213 4.983388 3.166793 0.000000 4.631852 2.846483 3.777440 4.203710 3.868464 2.493816 1.419828 2.501120 5.735406 4.870752 2.804169 0.000000 2.761438 5.076898 3.785159 4.885461 5.206330 2.485697 2.824152 4.313934 6.234027 4.504545 1.402574 2.432417 0.000000 4.099363 4.245342 4.294958 5.072046 5.023009 2.887137 2.456374 3.800339 6.559365 5.223457 2.444156 1.402655 1.418596 0.000000 4.697215 3.724381 2.090753 1.110285 2.154936 2.654045 2.860649 2.693573 2.151276 3.392782 3.838987 4.093811 4.831334 4.942340 0.000000 6.541930 2.602784 3.466104 2.206530 1.104106 3.929792 3.439551 2.154263 2.808468 4.334397 5.353344 4.616354 6.169312 5.867332 2.539761 0.000000 5.742815 2.934470 2.776606 2.199074 1.109884 3.281351 3.081811 2.157974 2.878323 3.180826 4.638326 4.338567 5.540177 5.423354 3.089837 1.780583 0.000000 5.681487 5.283923 2.880671 2.205674 2.842786 4.197755 4.767618 4.276745 1.104448 2.735431 5.364591 6.186476 6.645566 7.004198 3.094272 3.133571 2.709390 0.000000 5.080717 5.811036 2.762712 2.191331 3.530101 4.077653 4.865228 4.704964 1.104207 3.007189 5.039964 6.220314 6.353252 6.867912 2.510325 3.832086 3.878291 1.794919 0.000000 6.358447 5.025869 3.463312 2.164273 2.816880 4.594704 4.876341 4.185063 1.104405 3.981476 5.849226 6.236014 7.017387 7.190266 2.449836 2.606693 3.257672 1.782672 1.785711 0.000000 2.548199 5.785957 2.122033 3.474388 4.223229 2.619142 3.893724 4.588067 3.968031 1.098638 2.775932 4.887692 4.040425 4.956580 4.186381 5.253064 4.001376 3.821711 3.964217 5.054297 0.000000 4.200171 5.089844 2.155088 2.823240 3.185921 3.059882 3.896637 3.977232 3.055613 1.111622 3.891417 5.130521 5.109215 5.642153 3.852063 4.096552 2.636599 2.548435 3.458673 4.041162 1.788140 0.000000 3.608566 6.091624 2.138224 2.886427 3.980260 3.360618 4.558992 4.856595 2.688595 1.102339 3.940779 5.813425 5.331023 6.142582 3.644900 4.785020 3.847291 2.494696 2.460985 3.780336 1.777121 1.798834 0.000000 5.726326 2.473451 4.630754 4.795747 4.169482 3.464309 2.154162 2.652721 6.314491 5.750417 3.898473 1.094984 3.440009 2.186557 4.641018 4.722236 4.653906 6.764499 6.908873 6.669640 5.855033 5.884078 6.698739 0.000000 2.840762 6.151189 4.656110 5.849421 6.268173 3.463712 3.918260 5.408301 7.123475 5.211943 2.159704 3.430080 1.094408 2.189385 5.774697 7.242177 6.571003 7.522767 7.132716 7.949312 4.580308 5.878717 5.958177 4.358537 0.000000 4.937610 4.908937 5.388824 6.132065 6.001168 3.981042 3.452829 4.677794 7.632180 6.292193 3.432325 2.179278 2.179636 1.093989 5.949715 6.788138 6.396653 8.084881 7.943379 8.228180 5.966003 6.686889 7.216169 2.543275 2.520088 0.000000 C11H12ClNO 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 0 197.57679999999993 AuxInfo=1/0/N:9,10,14,12,13,5,4,7,11,8,6,1,3,2/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1/rA:26ClO1NCCC3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s6;s2s5s7;s4;s3;s1s6;s7;s11;s12s13;s4;s5;s5;s9;s9;s9;s10;s10;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7787286 0.5893622 0.3530574 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= 6328 NPrTT= 31704 LenC2= 5920 LenP2D= 20091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.43D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1015.30598453865 -1014.62291929483 0.683065243821 -1015.25076937517 -0.627850080339 -1015.55170673283 -0.300937357658 -1015.56344873868 -0.011742005858 -1015.57869430134 -0.015245562653 -1015.57940288906 -0.000708587722 -1015.57955921197 -0.000156322908 -1015.57960091226 -0.000041700293 -1015.57961317144 -0.000012259184 -1015.57961796298 -0.000004791539 -1015.57961919612 -0.000001233137 -1015.57982173277 -0.000202536647 -1015.57982200904 -0.000000276271 -1015.57982191735 0.000000091688 -1015.57982208790 -0.000000170546 -1015.57982210855 -0.000000020650 -1015.57982210903 -0.000000000485 -1015.57982210929 -0.000000000256 -1015.57982210929 -0.000000000004 -1015.57982210929 -0.000000000003 -1015.57982211 21 1.011492895665e+03 -4.350166662584e+03 1.340987551797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281432. 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= 14878 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= 7.94D-15 1.23D-09 XBig12= 4.53D+02 1.32D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 1.30D+02 1.43D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 6.12D-01 8.67D-02. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 2.45D-04 1.13D-03. 51 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 3.11D-08 2.03D-05. 7 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 5.77D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 1.42D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.773 -2.357 169.568 2.370 -1.880 74.425 324.925 24.917 356.935 7.265 -2.652 120.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1326.200S 2018-04-10T12:15:12.000+02:00 -100.70881 -18.75203 -14.02942 -9.98946 -9.97189 -9.97109 -9.95439 -9.93109 -9.92957 -9.92477 -9.91724 -9.91690 -9.91052 -9.90373 -9.18783 -7.01354 -6.99999 -6.99948 -0.94658 -0.88348 -0.80701 -0.76675 -0.73150 -0.70717 -0.67657 -0.65354 -0.63279 -0.58616 -0.56064 -0.52767 -0.49504 -0.47801 -0.45251 -0.44933 -0.42580 -0.41256 -0.39568 -0.39415 -0.38786 -0.37802 -0.37244 -0.35897 -0.35480 -0.35173 -0.33646 -0.33319 -0.32546 -0.31948 -0.31032 -0.28823 -0.27242 -0.25708 -0.23018 -0.20218 -0.18288 -0.09805 -0.04866 -0.02496 -0.00865 0.06622 0.07491 0.08729 0.09533 0.11003 0.11123 0.12309 0.12809 0.13424 0.13475 0.13921 0.14614 0.15494 0.16223 0.17456 0.18817 0.19823 0.20445 0.21293 0.21913 0.22934 0.23953 0.24777 0.25158 0.26605 0.27346 0.28470 0.28762 0.29554 0.31646 0.32409 0.32652 0.34243 0.34922 0.35631 0.36025 0.36550 0.37814 0.37941 0.38518 0.39160 0.40658 0.41829 0.41980 0.43397 0.43511 0.44887 0.46406 0.47574 0.48134 0.51030 0.53357 0.54789 0.55875 0.58996 0.59797 0.61082 0.62987 0.66447 0.68189 0.69033 0.72289 0.74671 0.75945 0.77856 0.79750 0.82546 0.85120 0.86990 0.87947 0.90795 0.91760 0.94974 0.97368 0.98287 0.98738 1.01445 1.02697 1.05257 1.06721 1.08988 1.10534 1.11524 1.13600 1.15397 1.15914 1.18356 1.19814 1.25434 1.27537 1.31687 1.39083 1.43548 1.55216 1.68002 5.88459 5.90799 5.94204 8.83189 22.28668 22.49261 22.54516 22.55364 22.57713 22.59327 22.62777 22.65320 22.67911 22.68685 22.76897 31.56031 41.55065 217.73627 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O N C C C C C C C C C C C H H H H H H H H H H H H -0.053697 -0.217351 -0.194640 -0.085076 -0.507333 0.442181 0.194805 0.071007 -0.740245 -0.659107 -0.300846 -0.374507 -0.235504 -0.247353 0.245180 0.245497 0.238163 0.221036 0.237393 0.228024 0.253308 0.216633 0.245792 0.280882 0.256177 0.239581 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N C C C C C C C C C C C -0.053697 -0.217351 -0.194640 0.160104 -0.023673 0.442181 0.194805 0.071007 -0.053792 0.056626 -0.300846 -0.093625 0.020673 -0.007771 0.00000 2.13554452e-02 -1.04203788e+00 1.51470710e-01 1.70773203e+02 -2.35659770e+00 1.69568380e+02 2.36975193e+00 -1.87955931e+00 7.44247489e+01 -9.2602 -5.5579 -0.0024 -0.0022 -0.0017 11.6178 61.5626 79.1193 119.2822 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 61.5398 79.0685 119.2621 129.6389 162.4248 189.6895 217.8637 251.7566 273.6448 300.2059 306.7925 344.2655 360.6161 406.5771 429.4819 462.7609 477.1408 538.7569 549.7848 569.6485 614.8992 654.8494 724.2683 735.1900 787.1194 797.0005 865.0790 896.7021 927.7269 933.1495 986.6727 1008.8545 1041.8060 1069.5388 1091.1160 1093.5556 1107.9437 1137.7082 1149.2556 1173.4667 1184.4331 1224.5742 1270.7694 1276.3378 1308.6268 1342.7674 1353.6639 1379.9761 1391.6854 1419.5471 1426.3777 1443.5107 1460.7388 1466.7106 1477.2057 1483.4922 1497.4835 1541.2553 1577.0722 1614.6926 2938.6470 2964.2554 2982.0978 2988.4999 3060.0930 3068.0003 3086.0249 3090.5937 3132.1932 3145.6744 3157.6393 3174.7697 7.2781 2.9637 2.0137 2.6675 2.8010 4.2604 2.4639 1.0567 3.1129 4.4038 4.8315 4.4901 4.2936 4.9526 3.7750 5.0053 4.6455 3.6723 3.2695 3.4238 3.9269 5.3850 4.8849 3.4452 2.0984 2.7416 3.0548 1.6179 1.5105 1.7424 1.3482 2.4918 4.2571 2.0193 1.9279 2.0188 1.5240 1.8085 1.6721 1.8355 1.3797 2.3827 1.3943 2.9691 2.1763 1.3045 3.0405 2.3439 1.2699 1.6125 1.2677 1.9907 1.4809 1.0533 1.1274 1.1061 1.1423 6.6231 9.2740 8.2731 1.0515 1.0809 1.0676 1.0370 1.0846 1.0956 1.0992 1.1000 1.0972 1.0865 1.0922 1.0997 0.0162 0.0109 0.0169 0.0264 0.0435 0.0903 0.0689 0.0395 0.1373 0.2338 0.2679 0.3135 0.3290 0.4824 0.4103 0.6315 0.6231 0.6280 0.5823 0.6546 0.8748 1.3606 1.5098 1.0971 0.7660 1.0261 1.3469 0.7665 0.7660 0.8939 0.7733 1.4942 2.7223 1.3610 1.3523 1.4224 1.1022 1.3792 1.3012 1.4892 1.1404 2.1052 1.3266 2.8498 2.1958 1.3857 3.2826 2.6299 1.4492 1.9144 1.5196 2.4440 1.8618 1.3350 1.4495 1.4343 1.5092 9.2697 13.5900 12.7085 5.3499 5.5958 5.5940 5.4566 5.9840 6.0757 6.1675 6.1904 6.3420 6.3346 6.4163 6.5308 4.7292 3.7929 6.2011 1.0020 5.4360 1.6509 3.0258 0.0480 1.5983 1.5398 2.0450 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