Gaussian 09 GINC-KIMIK2033 CBGUSER 000246799 EM64L-G09RevD.01 29-Jan-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 293.04199999999986 0 1 AuxInfo=1/0/N:15,16,18,19,12,13,9,10,14,17,11,1,2,7,6,8,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:32ClClO1O1O1NNNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s3s6s7;s1s9;s2s10;s7;s14;s14;s8;s15s17;s16s17;s9;s9;s10;s10;s12;s12;s13;s13;s7;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10354.inp" -scrdir="/scratch/" chk=000246799.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 000246799 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 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 R31 R32 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 12 13 11 8 8 9 10 11 11 14 28 17 12 20 21 13 22 23 24 25 26 27 15 16 18 29 19 30 18 19 31 32 1.7837 1.7864 1.2189 1.2221 1.221 1.4775 1.4885 1.4107 1.4279 1.4207 1.0248 1.4691 1.5333 1.1159 1.1174 1.5314 1.1206 1.1129 1.1068 1.1075 1.1093 1.105 1.4179 1.4096 1.388 1.0884 1.3885 1.099 1.4068 1.4073 1.097 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 9 9 10 11 11 14 4 4 5 6 6 6 12 12 20 6 6 6 13 13 22 3 3 6 1 1 1 9 9 24 2 2 2 10 10 26 7 7 15 14 14 18 14 14 19 8 8 18 15 15 17 16 16 17 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 11 14 28 28 5 17 17 12 20 21 20 21 21 13 22 23 22 23 23 6 7 7 9 24 25 24 25 25 10 26 27 26 27 27 15 16 16 18 29 29 19 30 30 18 19 19 17 31 31 17 32 32 117.6743 124.8498 117.2487 124.738 119.1804 116.0331 124.5605 117.6306 117.809 110.9553 110.361 109.3887 110.9452 109.9925 105.0287 109.8321 109.5837 109.7058 109.6902 111.2186 106.7548 120.6209 122.9533 116.4241 107.8857 108.2914 108.265 112.8627 112.0714 107.319 107.7762 108.1885 108.105 111.5661 112.8353 108.2186 116.5801 123.0585 120.3602 119.6507 120.9086 119.4407 119.6794 120.4699 119.8506 119.5571 119.7447 120.6982 119.7417 120.7972 119.4612 119.8698 120.6298 119.5004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 14 14 28 28 11 11 28 28 4 4 5 5 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 16 16 7 7 15 15 14 14 29 29 14 14 30 30 8 8 19 19 8 8 18 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 12 20 21 12 20 21 13 22 23 13 22 23 3 7 3 7 3 6 3 6 15 16 15 16 18 19 18 19 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 18 29 18 29 19 30 19 30 17 31 17 31 17 32 17 32 15 31 15 31 16 32 16 32 -92.2663 144.3371 29.2609 82.0903 -41.3063 -156.3825 -93.9017 145.5359 28.636 91.3064 -29.256 -146.1559 -177.8924 2.5721 -3.514 176.9505 -0.6882 178.8354 -178.0485 1.4751 -178.7044 1.6792 -1.2692 179.1144 0.0396 -179.9493 -179.9589 0.0522 -172.8765 -53.274 68.0307 -49.816 69.7865 -168.9088 65.951 -174.4465 -53.1418 172.0727 -69.295 52.7914 -67.4294 51.2029 173.2894 50.4352 169.0675 -68.846 -179.5712 0.3843 0.0562 -179.9884 179.5612 -0.484 -0.0412 179.9136 -0.0338 179.9754 -179.9899 0.0193 0.0042 179.9982 -179.9509 0.0432 -179.9918 -0.0009 -0.0029 179.988 -179.9931 0.0127 0.0181 -179.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 11026 NPrTT= 55051 LenC2= 8954 LenP2D= 28179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.41D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00344 0.00444 0.00662 0.00778 0.00839 0.01298 0.01367 0.01406 0.01615 0.01631 0.01778 0.01934 0.02029 0.02039 0.02092 0.02114 0.02149 0.02150 0.04203 0.04293 0.04786 0.05301 0.05399 0.05424 0.05528 0.05740 0.05832 0.08978 0.09351 0.09726 0.12474 0.12763 0.15183 0.15960 0.15996 0.16000 0.16000 0.16003 0.16011 0.16072 0.16251 0.19838 0.21337 0.21870 0.21990 0.22271 0.22582 0.22949 0.23244 0.24064 0.24803 0.24994 0.25000 0.25001 0.25126 0.26369 0.27342 0.29223 0.29333 0.31533 0.31758 0.31930 0.32286 0.32646 0.32859 0.32928 0.33117 0.33326 0.33652 0.33856 0.33978 0.34015 0.34973 0.35208 0.35704 0.38992 0.40054 0.41421 0.41894 0.43564 0.43840 0.44441 0.45857 0.47682 0.48428 0.61641 0.70618 0.94697 0.95640 RFO step: Lambda=-2.47436351D-07. 1 2 3 0.00247774 0.00000292 0.00000000 0.00000171 0.00000004 0.00000004 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 R28 R29 R30 R31 R32 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 A51 A52 A53 A54 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 D69 D70 3.56263 3.56337 2.39435 2.44617 2.44377 2.78839 2.80413 2.65844 2.66431 2.67532 1.92936 2.78646 2.91459 2.09174 2.08530 2.90539 2.08216 2.08615 2.07959 2.07808 2.07603 2.08007 2.69574 2.69156 2.64819 2.07357 2.65521 2.06047 2.67158 2.66949 2.06513 2.06590 2.06552 2.18258 2.03487 2.22261 2.06190 1.99856 2.16170 2.05960 2.06188 1.94352 1.94887 1.89690 1.92829 1.90272 1.83991 1.93173 1.90528 1.89914 1.90696 1.92384 1.89644 2.11622 2.15412 2.01285 1.90161 1.85110 1.85462 1.97322 1.95516 1.92119 1.89815 1.85475 1.84688 1.94619 1.96861 1.94232 2.03710 2.15842 2.08766 2.10785 2.09251 2.08283 2.08720 2.08262 2.11337 2.07951 2.08689 2.11678 2.07395 2.12422 2.08501 2.09293 2.11006 2.08019 -1.64061 2.47790 0.45561 1.47806 -0.68661 -2.70891 -1.67957 2.50405 0.43693 1.48300 -0.61656 -2.68368 3.12978 -0.00976 -0.03437 3.10928 -0.01570 3.12379 -3.14000 -0.00051 -3.13128 0.01219 -0.00644 3.13703 0.00262 -3.13934 -3.13866 0.00256 -3.09975 -1.04635 1.13656 -0.92348 1.12991 -2.97035 1.09066 -3.13913 -0.95621 3.06300 -1.18057 1.01989 -1.12164 0.91798 3.11843 0.96116 3.00078 -1.08195 -3.14027 0.00177 -0.00047 3.14156 3.14015 -0.00041 0.00049 -3.14008 0.00018 -3.14127 3.14134 -0.00012 -0.00022 -3.14148 3.14032 -0.00094 3.14130 -0.00043 0.00009 3.14155 -3.14128 -0.00001 -0.00007 3.14120 0.00003 0.00003 0.00009 0.00006 0.00006 0.00001 0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00010 -0.00007 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00006 -0.00009 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00002 0.00007 -0.00004 -0.00003 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00005 -0.00004 0.00004 0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00005 -0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00006 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00004 0.00005 -0.00005 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00011 0.00005 0.00000 -0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00006 0.00002 0.00002 0.00005 -0.00001 0.00004 0.00001 -0.00001 -0.00004 0.00001 0.00008 0.00004 -0.00011 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00004 -0.00002 -0.00001 0.00003 0.00028 0.00028 0.00026 0.00030 0.00029 0.00027 0.00016 0.00015 0.00011 0.00015 0.00014 0.00010 0.00009 0.00015 0.00010 0.00016 -0.00004 -0.00011 0.00004 -0.00002 0.00007 0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 0.00014 0.00013 0.00013 -0.00019 -0.00017 -0.00018 -0.00015 -0.00013 -0.00014 -0.00017 -0.00015 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00013 0.00017 0.00007 0.00001 0.00001 0.00002 0.00007 -0.00010 0.00001 -0.00012 0.00000 0.00032 -0.00026 -0.00013 0.00007 0.00001 0.00000 0.00004 0.00001 -0.00004 -0.00006 -0.00001 0.00001 0.00008 0.00002 0.00004 0.00005 -0.00002 -0.00012 -0.00016 0.00000 0.00002 0.00001 0.00015 -0.00015 0.00006 -0.00008 0.00002 0.00029 -0.00017 -0.00012 -0.00003 -0.00019 0.00052 -0.00044 0.00004 0.00014 0.00021 0.00026 0.00008 -0.00016 -0.00035 -0.00003 -0.00002 0.00005 -0.00003 0.00018 0.00009 0.00003 -0.00020 -0.00016 0.00008 -0.00005 -0.00002 0.00001 0.00000 -0.00012 0.00019 0.00003 0.00007 -0.00010 0.00010 -0.00004 -0.00006 0.00002 0.00004 -0.00006 -0.00009 -0.00011 0.00019 -0.00014 -0.00001 0.00015 -0.00008 -0.00001 0.00009 0.00113 0.00187 0.00150 0.00192 0.00266 0.00229 -0.00114 -0.00124 -0.00140 -0.00187 -0.00197 -0.00213 -0.00238 -0.00261 -0.00159 -0.00182 -0.00162 -0.00139 -0.00223 -0.00200 0.00043 0.00048 0.00102 0.00107 0.00022 0.00020 -0.00015 -0.00018 0.00006 0.00018 0.00001 -0.00053 -0.00041 -0.00059 -0.00059 -0.00047 -0.00065 -0.00030 -0.00036 -0.00020 0.00004 -0.00001 0.00015 -0.00030 -0.00036 -0.00020 0.00003 0.00011 -0.00001 0.00006 0.00004 0.00009 0.00009 0.00014 -0.00006 0.00004 -0.00014 -0.00003 -0.00009 -0.00004 -0.00014 -0.00009 0.00004 -0.00006 0.00006 -0.00004 0.00004 -0.00001 0.00002 -0.00003 0.00010 0.00014 0.00010 0.00005 0.00005 -0.00003 0.00005 -0.00013 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-0.00038 -0.00011 -0.00014 0.00000 -0.00047 -0.00050 -0.00036 0.00004 0.00012 -0.00001 0.00007 0.00003 0.00009 0.00009 0.00014 -0.00006 0.00005 -0.00014 -0.00004 -0.00009 -0.00003 -0.00015 -0.00009 0.00003 -0.00007 0.00005 -0.00005 0.00005 -0.00001 0.00002 -0.00003 3.56273 3.56350 2.39446 2.44622 2.44382 2.78836 2.80418 2.65832 2.66428 2.67516 1.92936 2.78689 2.91437 2.09161 2.08534 2.90542 2.08214 2.08618 2.07961 2.07804 2.07597 2.08007 2.69578 2.69165 2.64822 2.07362 2.65527 2.06044 2.67146 2.66931 2.06513 2.06592 2.06556 2.18270 2.03473 2.22266 2.06181 1.99860 2.16200 2.05942 2.06176 1.94347 1.94867 1.89736 1.92787 1.90278 1.84010 1.93193 1.90558 1.89922 1.90679 1.92346 1.89642 2.11627 2.15421 2.01271 1.90183 1.85118 1.85462 1.97301 1.95502 1.92127 1.89814 1.85473 1.84686 1.94620 1.96846 1.94252 2.03715 2.15848 2.08756 2.10796 2.09247 2.08275 2.08721 2.08267 2.11330 2.07941 2.08676 2.11702 2.07378 2.12420 2.08520 2.09284 2.11004 2.08031 -1.63919 2.48005 0.45737 1.48028 -0.68366 -2.70634 -1.68056 2.50297 0.43564 1.48127 -0.61838 -2.68571 3.12750 -0.01221 -0.03586 3.10762 -0.01736 3.12229 3.14099 -0.00253 -3.13077 0.01275 -0.00543 3.13809 0.00285 -3.13914 -3.13882 0.00238 -3.09962 -1.04611 1.13663 -0.92395 1.12956 -2.97089 1.09021 -3.13947 -0.95672 3.06251 -1.18109 1.01951 -1.12174 0.91784 3.11844 0.96069 3.00027 -1.08231 -3.14023 0.00188 -0.00048 -3.14155 3.14019 -0.00032 0.00057 -3.13994 0.00012 -3.14123 3.14120 -0.00015 -0.00031 -3.14152 3.14017 -0.00103 3.14133 -0.00050 0.00014 3.14150 -3.14123 -0.00002 -0.00005 3.14116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000026 0.009511 0.002478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.984511e-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 R28 R29 R30 R31 R32 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 12 13 11 8 8 9 10 11 11 14 28 17 12 20 21 13 22 23 24 25 26 27 15 16 18 29 19 30 18 19 31 32 1.8853 1.8857 1.267 1.2945 1.2932 1.4756 1.4839 1.4068 1.4099 1.4157 1.021 1.4745 1.5423 1.1069 1.1035 1.5375 1.1018 1.1039 1.1005 1.0997 1.0986 1.1007 1.4265 1.4243 1.4014 1.0973 1.4051 1.0904 1.4137 1.4126 1.0928 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 A51 A52 A53 A54 9 9 10 11 11 14 4 4 5 6 6 6 12 12 20 6 6 6 13 13 22 3 3 6 1 1 1 9 9 24 2 2 2 10 10 26 7 7 15 14 14 18 14 14 19 8 8 18 15 15 17 16 16 17 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 11 14 28 28 5 17 17 12 20 21 20 21 21 13 22 23 22 23 23 6 7 7 9 24 25 24 25 25 10 26 27 26 27 27 15 16 16 18 29 29 19 30 30 18 19 19 17 31 31 17 32 32 118.3456 125.0529 116.5894 127.3459 118.1382 114.5093 123.8564 118.0064 118.1372 111.3555 111.6619 108.6841 110.4831 109.0179 105.4193 110.6803 109.1642 108.8127 109.261 110.2281 108.6579 121.2503 123.4218 115.3279 108.9542 106.06 106.2617 113.0572 112.0226 110.0761 108.7562 106.2694 105.8182 111.5088 112.793 111.287 116.7173 123.6684 119.6142 120.7707 119.892 119.3373 119.5876 119.3251 121.0872 119.1474 119.57 121.2825 118.8287 121.7088 119.4625 119.9163 120.8974 119.1863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 D68 D69 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 14 14 28 28 11 11 28 28 4 4 5 5 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 16 16 7 7 15 15 14 14 29 29 14 14 30 30 8 8 19 19 8 8 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 12 20 21 12 20 21 13 22 23 13 22 23 3 7 3 7 3 6 3 6 15 16 15 16 18 19 18 19 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 18 29 18 29 19 30 19 30 17 31 17 31 17 32 17 32 15 31 15 31 16 32 16 -94.0001 141.9733 26.1043 84.6867 -39.3398 -155.2088 -96.2325 143.4717 25.0343 84.9696 -35.3261 -153.7636 179.3234 -0.5589 -1.969 178.1487 -0.8995 178.98 180.0912 -0.0294 -179.4091 0.6985 -0.3691 179.7384 0.1503 -179.8712 -179.832 0.1465 -177.6025 -59.9516 65.1203 -52.9115 64.7393 -170.1888 62.4904 -179.8587 -54.7868 175.497 -67.6416 58.4352 -64.265 52.5964 178.6732 55.0704 171.9318 -61.9914 -179.9239 0.1011 -0.0269 -180.0018 179.9174 -0.0237 0.0279 -179.9132 0.0103 -179.9818 179.9854 -0.0067 -0.0128 -179.9936 179.9273 -0.0536 179.9833 -0.0244 0.0052 179.9974 -179.982 -0.0008 -0.0039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 293.04199999999986 AuxInfo=1/0/N:15,16,18,19,12,13,9,10,14,17,11,1,2,7,6,8,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:32ClClO1O1O1NNNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s3s6s7;s1s9;s2s10;s7;s14;s14;s8;s15s17;s16s17;s9;s9;s10;s10;s12;s12;s13;s13;s7;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.097084 0.000000 5.989117 4.743464 0.000000 9.927491 12.093440 7.480794 0.000000 10.521719 11.436185 6.818205 2.162680 0.000000 4.030220 4.029714 2.286374 8.700577 8.511427 0.000000 4.608383 6.209742 2.327701 6.321781 6.351088 2.412830 0.000000 9.633421 11.183511 6.536915 1.222054 1.221009 7.972445 5.675379 0.000000 2.685572 4.820804 3.658256 9.100401 9.242680 1.477485 2.891697 8.541036 0.000000 4.939576 2.684596 2.727859 9.902774 9.476489 1.488494 3.769056 9.075131 2.537994 0.000000 4.841549 4.876102 1.218922 7.432083 7.123671 1.410688 1.427904 6.636907 2.560278 2.475572 0.000000 1.783693 5.777299 4.363520 9.271694 9.525266 2.480769 3.417473 8.780827 1.533259 3.364539 3.309701 0.000000 5.901520 1.786418 3.361176 10.470109 9.973284 2.471364 4.530778 9.621237 3.361997 1.531436 3.282381 4.549859 0.000000 5.783058 7.327092 2.904136 4.943592 4.945044 3.757359 1.420713 4.256431 4.305338 4.996414 2.523743 4.705635 5.673176 0.000000 5.950027 8.564291 4.304315 4.120350 4.723084 4.815680 2.414837 3.757426 5.009961 6.180938 3.766922 5.250743 6.855674 1.417866 0.000000 7.005249 7.460628 2.776726 4.724449 4.127969 4.404444 2.488040 3.760863 5.286971 5.359093 3.003518 5.733459 5.946053 1.409619 2.453110 0.000000 8.259389 9.815401 5.177024 2.305824 2.307105 6.511628 4.206491 1.469082 7.076248 7.645675 5.191356 7.351058 8.224045 2.787349 2.417217 2.419668 0.000000 7.263102 9.723968 5.258796 2.733426 3.574145 6.105056 3.693688 2.485194 6.388690 7.407174 4.942871 6.593055 8.039511 2.425713 1.388002 2.817016 1.406784 0.000000 8.147359 8.770465 4.106731 3.575771 2.740611 5.786840 3.740970 2.488016 6.607227 6.738537 4.390187 6.982252 7.281540 2.419335 2.813818 1.388492 1.407315 2.445608 0.000000 2.799076 5.567368 3.964725 8.529167 8.854702 2.139020 2.642442 8.066366 1.115875 3.407569 2.784573 2.195286 3.959730 3.950714 4.428945 5.092529 6.625670 5.807137 6.325924 0.000000 2.932286 4.368581 4.395811 10.132947 10.257886 2.127874 3.924462 9.571443 1.117449 2.621985 3.425513 2.184295 3.120310 5.335977 6.043319 6.267818 8.107065 7.421800 7.604977 1.772156 0.000000 5.685007 2.941666 2.381314 9.764988 9.133164 2.142348 3.973924 8.851756 3.407196 1.120638 2.584036 3.975768 2.181194 5.005705 6.301413 5.104895 7.474442 7.417885 6.435492 4.256784 3.673038 0.000000 4.578210 2.805415 3.721395 10.719245 10.384527 2.138031 4.492806 9.937652 2.627853 1.112860 3.339366 3.119555 2.194858 5.795642 6.887627 6.269016 8.495414 8.163271 7.650037 3.671798 2.446397 1.792571 0.000000 2.376075 6.380643 4.089554 8.418136 8.681920 2.733019 2.939297 7.936306 2.212355 3.778683 3.086588 1.106790 5.076543 4.041598 4.530617 5.055307 6.541273 5.806376 6.222949 2.640366 3.126529 4.142124 3.729678 0.000000 2.376221 5.459038 4.678109 10.115838 10.228495 2.834998 4.216631 9.560407 2.203098 3.234271 3.809758 1.107515 4.533375 5.498303 6.172250 6.370435 8.135968 7.484229 7.647900 3.123028 2.509763 3.743112 2.676202 1.783644 0.000000 6.596378 2.378827 2.956788 9.919738 9.287489 2.824416 4.389518 9.018935 3.937185 2.196490 3.160445 5.191459 1.109253 5.326419 6.563905 5.403578 7.678986 7.635229 6.666936 4.342452 3.905243 2.486124 3.118761 5.549653 5.307185 0.000000 5.580538 2.374664 4.029233 10.682880 10.371480 2.711183 4.700017 9.922234 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AuxInfo=1/0/N:15,16,18,19,12,13,9,10,14,17,11,1,2,7,6,8,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:32ClClO1O1O1NNNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s3s6s7;s1s9;s2s10;s7;s14;s14;s8;s15s17;s16s17;s9;s9;s10;s10;s12;s12;s13;s13;s7;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.341057 0.000000 6.204451 4.716831 0.000000 10.001972 12.225897 7.661043 0.000000 10.705683 11.554683 6.978076 2.283230 0.000000 4.148626 4.144257 2.331057 8.761633 8.607863 0.000000 4.770969 6.239064 2.358189 6.395346 6.428706 2.379885 0.000000 9.725188 11.263893 6.660034 1.294457 1.293187 8.002351 5.700844 0.000000 2.796770 4.985154 3.704892 9.082204 9.283153 1.475554 2.858193 8.505794 0.000000 5.037599 2.789957 2.739450 9.997093 9.605710 1.483883 3.730405 9.137417 2.541322 0.000000 5.006280 4.911291 1.267037 7.537613 7.238408 1.406788 1.409893 6.697724 2.557479 2.459608 0.000000 1.885262 5.969597 4.454514 9.257078 9.594443 2.492696 3.415035 8.763658 1.542334 3.398192 3.343380 0.000000 6.037095 1.885652 3.276780 10.507734 10.016596 2.485375 4.462431 9.614154 3.405856 1.537466 3.223552 4.616494 0.000000 5.911722 7.359684 2.967414 5.027550 5.027656 3.739687 1.415720 4.287431 4.257296 4.986011 2.532534 4.684247 5.613232 0.000000 6.008000 8.601057 4.373033 4.173132 4.798825 4.775720 2.419748 3.769696 4.922043 6.150117 3.770673 5.167661 6.794485 1.426525 0.000000 7.189735 7.519647 2.875462 4.814016 4.187665 4.450926 2.503735 3.784610 5.299123 5.422300 3.061329 5.784084 5.926035 1.424312 2.464085 0.000000 8.361675 9.885718 5.290187 2.375377 2.375933 6.532768 4.226557 1.474532 7.039216 7.693063 5.243226 7.333791 8.205806 2.812900 2.423443 2.439181 0.000000 7.317382 9.787351 5.364168 2.772468 3.651061 6.097232 3.717849 2.490693 6.319776 7.417009 4.979797 6.528246 8.006799 2.458506 1.401361 2.847505 1.413740 0.000000 8.313416 8.851678 4.228273 3.653710 2.782897 5.843710 3.766630 2.495117 6.615506 6.824063 4.462297 7.024234 7.283046 2.445235 2.823062 1.405077 1.412632 2.463373 0.000000 2.913150 5.710991 4.016841 8.486966 8.868834 2.146691 2.631462 8.007411 1.106902 3.403184 2.792751 2.190626 3.985994 3.903434 4.342766 5.088538 6.569358 5.728660 6.310050 0.000000 2.978388 4.551005 4.412183 10.100917 10.285923 2.106701 3.877080 9.523844 1.103493 2.601061 3.399803 2.169262 3.180119 5.276009 5.946194 6.266119 8.058090 7.341319 7.601354 1.758537 0.000000 5.751706 2.990556 2.418129 9.924387 9.331027 2.118822 3.942640 8.979416 3.380057 1.101833 2.579970 3.967711 2.166902 5.026198 6.300110 5.218941 7.579274 7.471538 6.583814 4.236450 3.618218 0.000000 4.637917 2.919097 3.761810 10.812765 10.535193 2.115917 4.461525 10.010155 2.602542 1.103942 3.336385 3.162606 2.180868 5.793246 6.850885 6.354186 8.552125 8.169179 7.756377 3.626369 2.363345 1.791925 0.000000 2.431695 6.618490 4.263782 8.396578 8.770124 2.797088 2.963565 7.926115 2.217954 3.886406 3.184943 1.100471 5.182206 4.039200 4.431194 5.145665 6.532874 5.728799 6.294860 2.603297 3.109487 4.234868 3.861441 0.000000 2.434046 5.661016 4.736092 10.100161 10.296050 2.821189 4.180605 9.540963 2.204549 3.260483 3.811387 1.099675 4.605341 5.456340 6.073193 6.408527 8.112540 7.409165 7.684955 3.111712 2.501394 3.710109 2.744557 1.803091 0.000000 6.719714 2.433782 2.813246 9.944263 9.298415 2.822265 4.290893 8.989115 3.957665 2.193002 3.068862 5.222849 1.098590 5.236787 6.486394 5.339744 7.635616 7.586732 6.631235 4.356800 3.949563 2.478340 3.099296 5.616136 5.335296 0.000000 5.745749 2.428750 3.998523 10.745160 10.437963 2.769829 4.694476 9.941065 3.246901 2.210571 3.672545 4.608436 1.100724 5.899011 6.932531 6.391366 8.524035 8.185778 7.731699 3.658448 2.772073 3.104632 2.572408 5.307411 4.717390 1.815627 0.000000 3.929354 6.577157 3.246131 6.670855 7.020586 2.520693 1.020973 6.151516 2.418144 3.996820 2.094728 2.859546 4.772804 2.060554 2.504530 3.373658 4.705034 3.903841 4.505754 1.954943 3.456243 4.410269 4.534363 2.445654 3.800563 4.784739 4.811012 0.000000 5.248932 8.749214 4.888199 4.828027 5.768888 4.762761 2.628601 4.650265 4.573598 6.221326 4.036455 4.711024 6.911511 2.190707 1.097283 3.458562 3.418525 2.162088 3.920344 3.873282 5.560924 6.523054 6.787569 4.019453 5.705138 6.753793 6.912461 2.261266 0.000000 7.417111 6.754997 2.154239 5.786958 4.855253 4.159500 2.752612 4.670951 5.257213 4.870643 2.766846 5.833426 5.305677 2.176868 3.448564 1.090354 3.435182 3.937744 2.178353 5.229709 6.142384 4.521697 5.862798 5.306704 6.311949 4.643612 5.911202 3.751700 4.354833 0.000000 7.680690 10.745341 6.407982 2.428522 3.974798 6.956999 4.602189 2.690532 7.008551 8.331793 5.932415 7.126437 8.933652 3.459161 2.183554 3.940005 2.170875 1.092818 3.445023 6.331736 8.012067 8.445507 9.027279 6.312929 8.054655 8.556723 9.036850 4.607492 2.513505 5.030323 0.000000 9.296197 9.212491 4.683667 3.978165 2.439322 6.566822 4.674193 2.693460 7.476306 7.391012 5.161088 7.915389 7.772533 3.444599 3.915951 2.178749 2.167225 3.443625 1.093229 7.241649 8.431108 7.031383 8.366336 7.201367 8.500087 7.027334 8.307749 5.491588 5.013216 2.529454 4.330922 0.000000 0.3979253 0.1147173 0.0907406 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= 213 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 55051 LenC2= 8927 LenP2D= 28030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.66D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 211 211 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1735.33171898254 -1734.64993747685 0.681781505681 -1733.04958926164 1.600348215210 -1735.51357985201 -2.463990590362 -1735.71435736058 -0.200777508574 -1735.72152085577 -0.007163495192 -1735.74126017631 -0.019739320536 -1735.74768358596 -0.006423409653 -1735.74964203876 -0.001958452794 -1735.74995179706 -0.000309758309 -1735.75002048813 -0.000068691061 -1735.75005274455 -0.000032256427 -1735.75005625999 -0.000003515440 -1735.75015212700 -0.000095867012 -1735.75015228627 -0.000000159267 -1735.75015222763 0.000000058641 -1735.75015241761 -0.000000189983 -1735.75015243096 -0.000000013347 -1735.75015243219 -0.000000001228 -1735.75015243259 -0.000000000404 -1735.75015243257 0.000000000020 -1735.75015243258 -0.000000000007 -1735.75015243 22 1.730384253604e+03 -7.258996328656e+03 2.208644588227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38958846e+00 1.27741112e+00 4.06053539e-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 28 29 30 31 32 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006809010 0.038138413 0.008775590 -0.030692536 -0.022503750 -0.005039446 0.012625688 -0.061939653 -0.019289406 0.054231218 0.077265432 0.023516939 0.031753534 -0.087576764 -0.028571869 -0.003229708 0.005275767 -0.001427874 -0.007276859 -0.004210572 -0.000252210 -0.069005118 0.008943772 0.004237883 0.002157999 -0.009440634 0.006570749 0.009537996 0.001132973 -0.008276355 -0.012833733 0.058370861 0.018670936 0.003734973 -0.025542629 -0.016475153 0.025618787 0.010909507 0.010950617 -0.016432034 0.008898777 0.002835998 -0.003571182 -0.002300732 -0.000684955 -0.009639241 -0.014490478 -0.004392569 -0.011909965 -0.000323868 0.000163742 0.014364038 0.008055307 0.002315850 0.014502066 -0.005884936 -0.002096398 -0.003353135 -0.000015545 -0.004214869 0.006889721 -0.000027765 -0.004338012 -0.001880923 0.006362234 0.008928892 0.003414793 -0.000738265 0.004664002 -0.001337156 -0.001056667 0.004111085 0.001972071 -0.000472323 0.004077229 -0.002865260 0.004215380 -0.003560711 -0.000140501 0.001089394 -0.003124776 0.001256699 -0.003275553 -0.001573501 -0.003160094 0.004196122 0.001366229 0.003101164 0.006644111 0.002020741 -0.000614443 -0.002331005 -0.000727608 -0.000409845 0.002633088 0.000839230 0.087576764 0.020213779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1735.77548802789 -1735.77555288239 -0.000064854500 -1735.77555041722 0.000002465179 -1735.77557404664 -0.000023629427 -1735.77557135423 0.000002692414 -1735.77557439688 -0.000003042650 -1735.77557433691 0.000000059966 -1735.77557446166 -0.000000124744 -1735.77557447331 -0.000000011656 -1735.77557447346 -0.000000000144 -1735.77557447346 -0.000000000005 -1735.77557447346 0.000000000005 -1735.77557447 12 1.729462151984e+03 -7.216722099141e+03 2.188035947341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22403 0.97408 1.01222 1.08435 0.92692 1.80227 1.78452 1.80043 0.22771 0.22908 0.22781 0.91348 0.68776 0.89027 0.95579 0.61897 0.93024 0.74383 1.22404 0.97402 1.01224 1.08320 0.92779 1.78946 1.79601 1.80187 0.22872 0.22825 0.22776 0.75039 0.83314 0.90792 0.71108 0.84462 0.96329 1.13250 0.85920 0.96996 0.86578 1.29542 1.02540 1.06661 0.43655 0.23923 0.39383 1.13276 0.85883 0.99039 0.92982 1.22336 1.01855 1.04479 0.37672 0.27389 0.36911 1.13276 0.85883 0.99089 0.92984 1.30513 0.94643 1.03462 0.41903 0.23318 0.36242 1.15917 0.83113 0.81347 0.70961 0.94059 0.95315 1.18586 0.06910 0.10118 0.41659 1.15908 0.83116 0.81666 0.76166 0.96383 0.99875 1.17022 0.14072 0.18790 0.46582 1.15966 0.83047 0.89409 0.64664 1.00464 0.94351 0.96119 0.17516 0.06874 0.29546 1.17432 0.81426 0.73384 0.63605 0.96493 0.77734 0.89609 0.24156 0.05340 0.11698 1.17434 0.81423 0.73739 0.61934 0.84180 0.87349 0.91778 0.11555 0.09895 0.13078 1.17445 0.81440 0.79020 0.13323 0.84896 0.85706 0.79566 0.08983 0.05415 0.15044 1.17448 0.81410 0.73580 0.76102 0.96999 0.70707 0.90589 0.28774 0.07615 0.13710 1.17447 0.81410 0.73633 0.76468 0.80289 0.86429 0.91658 0.17169 0.17778 0.15311 1.17443 0.81407 0.77049 0.31567 0.81318 0.94745 0.79753 -0.09715 -0.19813 0.16244 1.17432 0.81411 0.74547 0.56785 0.91906 0.90701 0.80699 0.11405 0.12634 0.25303 1.17434 0.81407 0.75124 0.56444 0.93257 0.91930 0.77774 0.02291 0.12323 0.22199 1.17436 0.81403 0.76609 0.35871 0.77520 0.94485 0.86351 -0.07197 -0.21079 0.19381 1.17439 0.81405 0.75627 0.55404 0.93554 0.92446 0.75345 0.10954 0.12375 0.20298 1.17439 0.81401 0.75539 0.57870 0.92819 0.93482 0.74753 0.09134 0.12978 0.20938 0.51309 0.25095 0.51090 0.21991 0.50639 0.21177 0.51317 0.25138 0.51030 0.21539 0.50933 0.21011 0.50785 0.18594 0.51094 0.23223 0.49804 0.18015 0.51410 0.25555 0.50311 0.17688 0.50634 0.20518 0.50611 0.20649 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 28 29 30 31 32 Cl Cl O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.033789 -0.047619 -0.284482 -0.218216 -0.213132 -0.179855 -0.495797 0.020444 -0.408773 -0.323644 0.291618 -0.569336 -0.575928 0.500011 -0.428229 -0.301819 0.392188 -0.348474 -0.363536 0.235958 0.269189 0.281835 0.235453 0.274303 0.280557 0.306206 0.256822 0.321803 0.230355 0.320008 0.288477 0.287404 0.00000 -2.39173873e+00 1.37352239e+00 3.79304633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0792 3.4911 0.9641 7.0763 -172.9861 -138.1561 -123.1789 -4.9148 1.7320 0.4661 -28.2124 6.6176 21.5948 -4.9148 1.7320 0.4661 -11.7512 -45.0236 -8.0252 143.3025 44.4601 -5.7725 66.6129 -8.1585 1.5749 -4.5890 -13026.4287 -3116.7769 -298.1671 -298.9983 333.6497 -18.8645 125.9631 189.0602 81.6137 -2623.2658 -1764.7257 -535.5456 44.3038 81.0381 -38.4050 0 -1735.7755745 4.423E-9 4.598E-5 -20.9752491,4.920031,16.055218,-3.6540468,1.2876931,0.3465363 C01 [X(C11H13Cl2N3O3)] -2.3917387 1.3735224 0.3793046 @ -0.000008530 0.000026044 -0.000006791 -0.000022277 -0.000018503 0.000002527 -0.000008175 -0.000087153 -0.000016101 -0.000006349 0.000066820 0.000027303 -0.000015786 -0.000067081 -0.000005975 0.000101443 0.000031718 -0.000021690 0.000039230 -0.000019827 -0.000011433 0.000124972 -0.000006983 -0.000046942 -0.000032343 -0.000052523 -0.000004319 0.000060111 0.000032336 -0.000031124 -0.000048937 0.000080288 0.000066322 -0.000002950 0.000001191 0.000046314 0.000008562 -0.000020616 0.000029452 -0.000074647 0.000036375 0.000032705 0.000004327 -0.000048986 -0.000015918 0.000008537 0.000000532 -0.000005804 -0.000270460 0.000003681 0.000013075 0.000104191 -0.000006506 -0.000011733 0.000121229 0.000027530 0.000010693 0.000013101 0.000012637 -0.000066095 -0.000024447 0.000040029 0.000018576 -0.000015072 -0.000022286 0.000004499 -0.000033214 -0.000016093 0.000022412 0.000009600 -0.000024417 0.000011973 0.000004244 -0.000019837 0.000020324 -0.000007389 0.000007012 -0.000007838 0.000002002 0.000016893 -0.000010252 -0.000019286 0.000020037 -0.000038929 -0.000005514 0.000006390 -0.000000838 0.000011182 0.000002485 -0.000001553 -0.000012428 0.000003899 -0.000004496 -0.000004927 -0.000005081 0.000001653 293.04199999999986 AuxInfo=1/0/N:15,16,18,19,12,13,9,10,14,17,11,1,2,7,6,8,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:32ClClO1O1O1NNNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s3s6s7;s1s9;s2s10;s7;s14;s14;s8;s15s17;s16s17;s9;s9;s10;s10;s12;s12;s13;s13;s7;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000246799 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H13Cl2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.04199999999986 0 1 AuxInfo=1/0/N:15,16,18,19,12,13,9,10,14,17,11,1,2,7,6,8,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:32ClClO1O1O1NNNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s3s6s7;s1s9;s2s10;s7;s14;s14;s8;s15s17;s16s17;s9;s9;s10;s10;s12;s12;s13;s13;s7;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6121.inp" -scrdir="/scratch/" chk=000246799-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 000246799 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 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000277 0.000057 0.044665 0.015672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.309198e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1563.4484573694 232 532 232 79 79 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 32 32 32 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 0 0 0 0 0 293.04199999999986 AuxInfo=1/0/N:15,16,18,19,12,13,9,10,14,17,11,1,2,7,6,8,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:32ClClO1O1O1NNNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s3s6s7;s1s9;s2s10;s7;s14;s14;s8;s15s17;s16s17;s9;s9;s10;s10;s12;s12;s13;s13;s7;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.341056 0.000000 6.204451 4.716832 0.000000 10.001972 12.225898 7.661043 0.000000 10.705683 11.554683 6.978075 2.283230 0.000000 4.148626 4.144257 2.331056 8.761633 8.607862 0.000000 4.770968 6.239064 2.358189 6.395347 6.428706 2.379885 0.000000 9.725188 11.263893 6.660033 1.294457 1.293187 8.002350 5.700844 0.000000 2.796770 4.985153 3.704891 9.082204 9.283153 1.475554 2.858193 8.505793 0.000000 5.037598 2.789957 2.739450 9.997093 9.605710 1.483883 3.730405 9.137416 2.541321 0.000000 5.006280 4.911291 1.267037 7.537613 7.238409 1.406787 1.409893 6.697724 2.557479 2.459607 0.000000 1.885261 5.969597 4.454514 9.257078 9.594444 2.492697 3.415035 8.763658 1.542335 3.398192 3.343380 0.000000 6.037095 1.885652 3.276781 10.507735 10.016596 2.485375 4.462431 9.614154 3.405855 1.537466 3.223552 4.616494 0.000000 5.911722 7.359685 2.967414 5.027550 5.027655 3.739687 1.415721 4.287430 4.257296 4.986011 2.532534 4.684247 5.613233 0.000000 6.008000 8.601058 4.373033 4.173131 4.798825 4.775720 2.419748 3.769695 4.922043 6.150117 3.770673 5.167662 6.794485 1.426525 0.000000 7.189734 7.519648 2.875462 4.814017 4.187666 4.450926 2.503735 3.784609 5.299122 5.422300 3.061329 5.784084 5.926035 1.424312 2.464085 0.000000 8.361674 9.885717 5.290186 2.375378 2.375933 6.532767 4.226557 1.474532 7.039215 7.693063 5.243226 7.333791 8.205806 2.812899 2.423442 2.439180 0.000000 7.317382 9.787351 5.364167 2.772468 3.651060 6.097231 3.717849 2.490693 6.319776 7.417009 4.979797 6.528246 8.006799 2.458506 1.401361 2.847504 1.413739 0.000000 8.313416 8.851678 4.228273 3.653710 2.782897 5.843710 3.766630 2.495117 6.615506 6.824063 4.462297 7.024234 7.283046 2.445235 2.823062 1.405077 1.412632 2.463372 0.000000 2.913149 5.710991 4.016841 8.486966 8.868834 2.146692 2.631462 8.007411 1.106902 3.403184 2.792752 2.190626 3.985994 3.903435 4.342766 5.088538 6.569357 5.728660 6.310051 0.000000 2.978388 4.551005 4.412183 10.100917 10.285923 2.106701 3.877079 9.523843 1.103493 2.601060 3.399803 2.169263 3.180119 5.276010 5.946194 6.266119 8.058090 7.341319 7.601354 1.758537 0.000000 5.751705 2.990556 2.418129 9.924386 9.331027 2.118822 3.942640 8.979416 3.380056 1.101834 2.579969 3.967711 2.166902 5.026198 6.300110 5.218940 7.579273 7.471537 6.583813 4.236450 3.618218 0.000000 4.637917 2.919097 3.761811 10.812766 10.535193 2.115917 4.461526 10.010155 2.602542 1.103943 3.336385 3.162607 2.180868 5.793247 6.850886 6.354186 8.552125 8.169179 7.756378 3.626369 2.363345 1.791926 0.000000 2.431695 6.618489 4.263781 8.396578 8.770124 2.797088 2.963564 7.926115 2.217954 3.886405 3.184942 1.100471 5.182206 4.039200 4.431194 5.145664 6.532873 5.728798 6.294860 2.603297 3.109487 4.234867 3.861441 0.000000 2.434045 5.661016 4.736091 10.100161 10.296050 2.821188 4.180604 9.540963 2.204548 3.260482 3.811386 1.099674 4.605341 5.456340 6.073192 6.408527 8.112539 7.409164 7.684955 3.111711 2.501394 3.710109 2.744557 1.803091 0.000000 6.719714 2.433782 2.813247 9.944263 9.298414 2.822265 4.290893 8.989114 3.957664 2.193002 3.068862 5.222849 1.098590 5.236787 6.486395 5.339744 7.635616 7.586732 6.631235 4.356801 3.949563 2.478340 3.099296 5.616136 5.335295 0.000000 5.745748 2.428750 3.998523 10.745159 10.437963 2.769829 4.694475 9.941064 3.246901 2.210570 3.672545 4.608436 1.100724 5.899011 6.932531 6.391366 8.524034 8.185778 7.731698 3.658448 2.772073 3.104632 2.572407 5.307410 4.717390 1.815627 0.000000 3.929354 6.577157 3.246131 6.670855 7.020586 2.520693 1.020972 6.151516 2.418143 3.996820 2.094727 2.859546 4.772804 2.060554 2.504531 3.373658 4.705033 3.903841 4.505754 1.954944 3.456243 4.410269 4.534363 2.445653 3.800562 4.784739 4.811012 0.000000 5.248933 8.749214 4.888198 4.828027 5.768888 4.762761 2.628601 4.650265 4.573598 6.221326 4.036455 4.711025 6.911511 2.190706 1.097283 3.458561 3.418524 2.162088 3.920344 3.873282 5.560924 6.523053 6.787570 4.019453 5.705137 6.753793 6.912461 2.261267 0.000000 7.417111 6.754997 2.154238 5.786958 4.855253 4.159500 2.752613 4.670951 5.257212 4.870643 2.766846 5.833426 5.305677 2.176868 3.448565 1.090355 3.435182 3.937744 2.178353 5.229710 6.142384 4.521696 5.862798 5.306704 6.311949 4.643612 5.911201 3.751700 4.354833 0.000000 7.680690 10.745342 6.407982 2.428522 3.974798 6.956999 4.602190 2.690533 7.008551 8.331794 5.932416 7.126438 8.933652 3.459161 2.183554 3.940005 2.170875 1.092819 3.445024 6.331737 8.012067 8.445507 9.027280 6.312929 8.054654 8.556723 9.036850 4.607492 2.513505 5.030323 0.000000 9.296197 9.212491 4.683667 3.978165 2.439322 6.566822 4.674194 2.693459 7.476306 7.391012 5.161089 7.915390 7.772534 3.444599 3.915951 2.178749 2.167226 3.443625 1.093229 7.241650 8.431109 7.031383 8.366337 7.201367 8.500087 7.027334 8.307748 5.491588 5.013216 2.529454 4.330923 0.000000 C11H13Cl2N3O3 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 0 0 0 0 0 293.04199999999986 AuxInfo=1/0/N:15,16,18,19,12,13,9,10,14,17,11,1,2,7,6,8,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:32ClClO1O1O1NNNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s6;s3s6s7;s1s9;s2s10;s7;s14;s14;s8;s15s17;s16s17;s9;s9;s10;s10;s12;s12;s13;s13;s7;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3979253 0.1147173 0.0907406 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= 11026 NPrTT= 55051 LenC2= 8927 LenP2D= 28030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.66D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 211 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1735.33383034923 -1735.33362520239 0.000205146837 -1732.89558621843 2.438038983965 -1735.46447278940 -2.568886570968 -1735.68444265843 -0.219969869030 -1735.57411280383 0.110329854597 -1735.66546453618 -0.091351732347 -1735.76851235677 -0.103047820590 -1735.77238437196 -0.003872015190 -1735.77545123673 -0.003066864774 -1735.77549716213 -0.000045925398 -1735.77550344915 -0.000006287023 -1735.77553739268 -0.000033943531 -1735.77551285810 0.000024534585 -1735.77553997868 -0.000027120577 -1735.77554106620 -0.000001087526 -1735.77554131735 -0.000000251144 -1735.77554150040 -0.000000183056 -1735.77554150990 -0.000000009502 -1735.77554151088 -0.000000000980 -1735.77554151097 -0.000000000080 -1735.77554151098 -0.000000000013 -1735.77554151 22 1.729462356845e+03 -7.216722573054e+03 2.188036217328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604138. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.22D-14 1.01D-09 XBig12= 8.46D+02 2.43D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.22D-14 1.01D-09 XBig12= 6.45D+02 6.31D+00. 96 vectors produced by pass 2 Test12= 1.22D-14 1.01D-09 XBig12= 1.25D+00 1.74D-01. 96 vectors produced by pass 3 Test12= 1.22D-14 1.01D-09 XBig12= 1.50D-03 4.13D-03. 80 vectors produced by pass 4 Test12= 1.22D-14 1.01D-09 XBig12= 3.20D-07 4.99D-05. 16 vectors produced by pass 5 Test12= 1.22D-14 1.01D-09 XBig12= 3.66D-11 6.33D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.01D-09 XBig12= 9.74D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 482 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.220 0.546 185.982 3.290 -23.490 92.244 524.440 3.017 407.968 9.873 -90.784 158.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2193.200S 2018-01-29T11:48:21.000+01:00 -100.72018 -100.70173 -18.79543 -18.79519 -18.76694 -14.20702 -14.08127 -14.07562 -10.06636 -9.99720 -9.99463 -9.99400 -9.97524 -9.97321 -9.97190 -9.94652 -9.94616 -9.94233 -9.93288 -9.19874 -9.18034 -7.02461 -7.01085 -7.01059 -7.00618 -6.99250 -6.99218 -1.10401 -1.00088 -0.94840 -0.90896 -0.89501 -0.81855 -0.80675 -0.78684 -0.74680 -0.72089 -0.71575 -0.69494 -0.65263 -0.61894 -0.60855 -0.59918 -0.56377 -0.54926 -0.53403 -0.51447 -0.49074 -0.47894 -0.46476 -0.46089 -0.45357 -0.44649 -0.44395 -0.42774 -0.42072 -0.41291 -0.41215 -0.39870 -0.39717 -0.38934 -0.38363 -0.37985 -0.36643 -0.36216 -0.35327 -0.33942 -0.30869 -0.28887 -0.28426 -0.27205 -0.26753 -0.26578 -0.25951 -0.25449 -0.24933 -0.24549 -0.23421 -0.23041 -0.13489 -0.07124 -0.06551 -0.05956 -0.03947 -0.01522 0.00185 0.04583 0.05338 0.06157 0.06886 0.07524 0.07797 0.08074 0.09141 0.10213 0.10977 0.12434 0.13402 0.13642 0.14085 0.14284 0.15435 0.15662 0.16289 0.17180 0.17969 0.18089 0.18438 0.20249 0.20861 0.22035 0.22802 0.23762 0.24263 0.24910 0.25671 0.26556 0.27532 0.28016 0.29532 0.30342 0.30600 0.30692 0.30949 0.31496 0.32725 0.34534 0.34711 0.34991 0.35477 0.36127 0.37059 0.37614 0.37912 0.38261 0.39989 0.40223 0.41577 0.42746 0.44269 0.45566 0.46019 0.46143 0.49196 0.50952 0.52496 0.53470 0.54395 0.56627 0.57917 0.58653 0.58835 0.60453 0.62162 0.63045 0.63665 0.65260 0.67079 0.67699 0.68131 0.69214 0.69822 0.70502 0.72002 0.73677 0.74249 0.75653 0.76942 0.79643 0.80453 0.82959 0.84798 0.85711 0.87058 0.88890 0.89116 0.90301 0.91555 0.92703 0.93689 0.95018 0.96050 0.98608 1.01429 1.02158 1.04710 1.05672 1.06751 1.08905 1.10528 1.11451 1.14254 1.16805 1.20612 1.23159 1.29074 1.32549 1.35926 1.39313 1.41687 1.46850 1.47803 1.54511 1.71562 1.75047 5.87365 5.87586 5.89105 5.89334 5.89392 5.90940 8.62557 8.65897 22.24601 22.36369 22.43675 22.46718 22.52117 22.54137 22.54995 22.58925 22.59165 22.68424 22.74054 31.34700 31.45642 31.49337 41.45263 41.53748 41.56037 217.49846 217.53509 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 28 29 30 31 32 Cl Cl O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.033793 -0.047612 -0.284493 -0.218227 -0.213134 -0.179700 -0.495741 0.020417 -0.408917 -0.323707 0.291466 -0.569284 -0.575890 0.500229 -0.428293 -0.301909 0.392252 -0.348442 -0.363629 0.235983 0.269198 0.281842 0.235439 0.274293 0.280544 0.306201 0.256822 0.321803 0.230377 0.320020 0.288454 0.287431 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O O N N N C C C C C C C C C C C -0.033793 -0.047612 -0.284493 -0.218227 -0.213134 -0.179700 -0.173938 0.020417 0.096264 0.193574 0.291466 -0.014448 -0.012868 0.500229 -0.197915 0.018111 0.392252 -0.059988 -0.076199 0.00000 2.36509664e+00 1.42067967e+00 -3.72439057e-01 3.03220460e+02 5.46419653e-01 1.85982356e+02 3.29004311e+00 -2.34895306e+01 9.22442230e+01 -5.6053 -2.8441 -0.2385 -0.0010 0.0010 0.0020 20.7121 26.4468 30.1773 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6739 26.4419 30.1653 32.2166 67.6098 72.1068 84.8813 93.6327 100.1627 110.0249 152.2620 184.0039 212.7929 215.5273 239.4543 264.8376 299.5268 329.2369 367.3451 409.3412 411.6538 416.3523 498.8182 508.7461 516.8624 592.5243 607.4802 633.7985 654.7222 667.0738 693.3614 697.1734 717.3748 736.0230 771.1528 780.6389 788.1845 832.6526 842.3056 865.0799 879.5737 978.1071 987.5443 998.3107 1000.0199 1011.4733 1034.4055 1046.1266 1063.0155 1097.5141 1118.8599 1121.2869 1164.2124 1180.0982 1225.6130 1232.1994 1253.3056 1257.3703 1263.9869 1269.5300 1299.4618 1301.7917 1343.3740 1352.4372 1362.6367 1372.5984 1397.4843 1429.7819 1450.4842 1458.9209 1465.4105 1486.6235 1498.5311 1522.6697 1597.2223 1614.3959 1624.0172 3001.8830 3032.8281 3059.9385 3061.1335 3070.0837 3103.2755 3122.2435 3143.6457 3153.7278 3178.4807 3185.4013 3204.8848 3542.5675 8.5146 7.3702 13.8042 12.6543 6.8398 5.8553 3.2459 4.9165 2.9345 5.0794 5.6750 10.9218 4.9375 4.5571 6.8288 5.6812 5.1460 4.6054 5.6886 3.2506 8.9528 3.0722 2.7252 7.3899 4.7622 1.2819 5.8767 6.9876 7.6635 4.7159 6.2179 6.2584 6.2343 4.7434 2.4674 1.5638 1.2994 1.3880 5.1264 5.8523 1.4859 1.3409 1.9933 2.2628 1.7623 1.3151 4.4252 2.6854 2.1956 2.9189 1.3056 1.3730 2.0318 1.4181 4.2049 2.4387 1.2093 1.2836 1.3549 1.6320 1.3913 1.4426 1.4139 3.9861 1.4026 1.8685 4.5490 4.9969 1.0881 1.0961 1.0951 2.1610 1.5869 1.6063 7.0901 4.7621 5.3537 1.0654 1.0617 1.0592 1.0579 1.0966 1.1034 1.0909 1.1117 1.1114 1.0909 1.0945 1.0955 1.0755 0.0021 0.0030 0.0074 0.0077 0.0184 0.0179 0.0138 0.0254 0.0173 0.0362 0.0775 0.2179 0.1317 0.1247 0.2307 0.2348 0.2720 0.2941 0.4523 0.3209 0.8939 0.3138 0.3995 1.1269 0.7496 0.2652 1.2778 1.6538 1.9355 1.2364 1.7612 1.7922 1.8903 1.5140 0.8645 0.5615 0.4756 0.5670 2.1429 2.5804 0.6773 0.7558 1.1454 1.3287 1.0384 0.7927 2.7897 1.7315 1.4618 2.0715 0.9629 1.0171 1.6226 1.1636 3.7215 2.1815 1.1192 1.1956 1.2754 1.5497 1.3842 1.4403 1.5034 4.2957 1.5344 2.0741 5.2343 6.0185 1.3488 1.3745 1.3856 2.8139 2.0996 2.1942 10.6569 7.3125 8.3193 5.6567 5.7536 5.8431 5.8405 6.0898 6.2606 6.2657 6.4732 6.5128 6.4933 6.5432 6.6296 7.9521 1.4518 0.0466 1.4302 1.1449 0.9228 1.7217 2.5247 7.1417 3.6971 0.7301 0.6298 0.8853 3.6146 3.5924 5.6135 1.7157 1.3806 13.8551 11.2493 0.2071 17.9673 0.5685 32.7938 1.7821 9.9005 43.3071 11.0928 10.7085 27.6646 26.2528 23.8658 22.4398 62.8351 8.2208 11.7099 30.2332 2.9123 26.9393 2.4141 0.4642 66.7464 1.3406 19.0389 1.5321 1.3107 0.2941 0.8681 0.7827 0.1370 24.4603 10.1094 58.3616 445.9200 139.7662 554.1224 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