Gaussian 09 GINC-KIMIK2075 CBGUSER 000270642 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.2141031999998 0 1 AuxInfo=1/0/N:16,17,19,20,11,12,13,14,10,18,8,9,15,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:31SFO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;s6;s1;;s8;s8;s9s11;s9s12;s3s6s10;s10;s10;s7;s16s18;s17s18;s11;s12;s6;s13;s14;s16;s17;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22231.inp" -scrdir="/scratch/" chk=000270642.chk nprocshared=4 mem=3GB #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 000270642 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 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 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 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 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 3 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 20 2 4 5 9 15 8 15 23 18 30 31 11 12 13 14 15 16 17 13 21 14 22 24 25 19 26 20 27 19 20 28 29 1.5869 1.4344 1.4331 1.7044 1.2114 1.4158 1.4322 1.0258 1.3959 1.0067 1.0069 1.4108 1.4185 1.404 1.4031 1.4837 1.4076 1.4047 1.389 1.0975 1.3887 1.0873 1.0981 1.0979 1.3874 1.0941 1.388 1.0922 1.4176 1.4182 1.087 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 8 8 15 18 18 30 6 6 11 1 1 13 15 15 16 8 8 13 8 8 14 9 9 11 9 9 12 3 3 6 10 10 19 10 10 20 7 7 19 16 16 18 17 17 18 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 9 5 9 9 15 23 23 30 31 31 11 12 12 13 14 14 16 17 17 13 21 21 14 22 22 11 24 24 12 25 25 6 10 10 19 26 26 20 27 27 19 20 20 18 28 28 18 29 29 102.9238 103.0718 102.3373 122.6761 111.2333 111.6799 126.4999 116.076 117.3842 119.2068 119.1501 114.6838 122.6826 117.3786 119.938 120.3751 120.0991 119.5239 118.2258 121.9303 119.7769 119.5581 120.2325 120.2087 119.4999 120.7576 119.7422 120.7818 119.85 119.3669 120.6958 119.8034 119.4995 121.4124 125.3042 113.2719 120.5667 119.3792 120.0537 120.5842 119.9533 119.4555 119.9914 119.9674 119.9758 119.5333 120.1084 120.3582 119.5439 120.169 120.287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 15 15 23 23 8 8 23 23 30 30 31 31 6 6 12 12 6 6 11 11 1 1 14 14 1 1 13 13 16 16 17 17 15 15 17 17 15 15 16 16 8 8 21 21 8 8 22 22 10 10 26 26 10 10 27 27 7 7 20 20 7 7 19 19 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 9 9 9 9 9 8 8 8 8 15 15 15 15 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 13 14 13 14 13 14 11 12 11 12 3 10 3 10 19 20 19 20 13 21 13 21 14 22 14 22 11 24 11 24 12 25 12 25 3 6 3 6 19 26 19 26 20 27 20 27 9 24 9 24 9 25 9 25 18 28 18 28 18 29 18 29 16 28 16 28 17 29 17 29 89.8672 -90.6336 -160.8278 18.6714 -19.7717 159.7275 1.7651 -178.5584 179.3945 -0.929 3.6293 -177.5444 -173.9727 4.8536 -165.9702 16.9694 -16.6967 166.2429 179.3187 -0.9779 -0.3498 179.3536 -179.342 0.852 0.3438 -179.4621 179.9581 0.3664 0.456 -179.1357 -179.965 -0.3628 -0.4615 179.1407 47.6991 -131.0735 -129.3163 51.9111 -178.6009 1.1659 -1.5192 178.2476 178.1063 -0.9223 1.1361 -177.8925 -0.0511 179.5425 -179.7546 -0.161 0.0638 -179.5396 179.8717 0.2683 0.6617 -179.2229 -179.1035 1.0119 0.0901 179.9337 179.1235 -1.033 -176.488 3.3963 0.5722 -179.5435 176.1128 -3.7306 -0.9481 179.2085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 8525 LenP2D= 27386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.13D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00380 0.00930 0.01338 0.01386 0.01512 0.01592 0.01708 0.01747 0.01797 0.01839 0.01886 0.01906 0.01945 0.02018 0.02032 0.02045 0.02061 0.02099 0.02108 0.02118 0.02121 0.02152 0.02156 0.02160 0.02198 0.04897 0.10225 0.13913 0.15505 0.15869 0.15977 0.15998 0.15999 0.16000 0.16000 0.16003 0.16019 0.16054 0.16114 0.21584 0.21975 0.22062 0.22858 0.23204 0.23674 0.23938 0.24237 0.24666 0.24883 0.25000 0.25001 0.25041 0.25635 0.27717 0.28667 0.33664 0.33899 0.33920 0.34354 0.34488 0.34767 0.35132 0.35155 0.35196 0.35393 0.38470 0.40386 0.40691 0.41153 0.41429 0.42104 0.43572 0.43817 0.44265 0.44356 0.44996 0.45949 0.46332 0.46474 0.46516 0.46783 0.47673 0.53823 0.55470 0.79069 0.97519 1.03574 RFO step: Lambda=-2.09457155D-07. 1 2 3 0.00201530 0.00000272 0.00000000 0.00000185 0.00000015 0.00000015 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 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 3.52401 3.04053 3.03802 3.50175 2.39986 2.66137 2.67208 1.93097 2.62250 1.92064 1.92078 2.69683 2.69814 2.65668 2.65896 2.81753 2.68933 2.69047 2.65806 2.06125 2.65148 2.07238 2.06824 2.06735 2.64500 2.06897 2.65206 2.07468 2.70083 2.69904 2.07196 2.07182 1.83790 1.84236 1.71993 2.13659 1.93256 1.94009 2.24234 2.01463 2.02556 2.11335 2.10930 2.06052 2.14831 2.04586 2.08901 2.07174 2.05799 2.15345 2.04644 2.17838 2.05811 2.09000 2.07988 2.11330 2.10980 2.09350 2.07988 2.07082 2.10734 2.10492 2.05318 2.11108 2.11885 2.12816 2.13821 2.01669 2.11987 2.05615 2.10716 2.11653 2.11724 2.04837 2.10776 2.10774 2.06765 2.10177 2.09413 2.08728 2.10220 2.09298 2.08791 1.58089 -1.55891 -2.78221 0.36118 -0.34642 2.79697 0.02417 -3.11609 3.12490 -0.01536 0.07719 -3.08141 -3.02333 0.10126 -3.13872 -0.00615 -0.00371 3.12886 3.13016 -0.01485 -0.01280 3.12538 -3.13321 0.00474 0.00966 -3.13557 3.13105 0.00555 -0.01244 -3.13795 -3.13432 -0.00590 0.00916 3.13758 0.25056 -2.87392 -2.86646 0.29225 -3.14014 -0.00032 -0.02139 3.11843 3.13251 0.04124 0.01564 -3.07563 0.01393 3.13946 -3.12418 0.00135 -0.00759 -3.13596 3.13761 0.00924 0.00974 -3.13393 -3.13003 0.00949 0.00167 -3.12530 3.09485 -0.03212 3.14074 0.00121 0.00796 -3.13156 3.13683 -0.01935 -0.01358 3.11343 0.00007 0.00000 0.00001 0.00009 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00001 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 0.00002 -0.00003 0.00000 0.00005 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00005 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00005 0.00005 0.00001 0.00000 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00054 -0.00007 -0.00008 -0.00041 0.00011 -0.00002 -0.00007 0.00002 -0.00010 -0.00018 -0.00018 -0.00001 -0.00007 -0.00014 -0.00009 -0.00004 -0.00016 -0.00016 -0.00016 0.00007 -0.00015 -0.00008 0.00005 0.00002 -0.00014 -0.00006 -0.00009 -0.00005 -0.00008 -0.00010 -0.00010 -0.00011 -0.00024 -0.00002 -0.00001 -0.00008 0.00022 0.00009 0.00016 -0.00005 -0.00009 0.00002 -0.00001 -0.00003 0.00008 -0.00002 -0.00005 0.00004 0.00006 -0.00009 -0.00017 0.00014 0.00002 -0.00001 0.00006 -0.00005 0.00000 -0.00003 0.00004 0.00008 -0.00008 0.00000 0.00008 -0.00007 -0.00001 -0.00004 -0.00037 0.00040 0.00003 -0.00002 0.00000 0.00000 0.00030 -0.00028 -0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00008 -0.00003 -0.00008 0.00011 0.00154 0.00166 0.00133 0.00146 0.00153 0.00166 0.00042 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0.00003 -0.00008 0.00002 0.00007 -0.00011 0.00004 0.00007 -0.00004 0.00009 -0.00005 -0.00002 0.00009 -0.00007 -0.00008 0.00016 -0.00008 0.00001 0.00008 -0.00006 -0.00004 -0.00002 0.00007 0.00003 -0.00006 0.00004 -0.00008 -0.00001 0.00008 0.00285 0.00276 0.00257 0.00249 0.00270 0.00261 0.00007 0.00000 0.00007 0.00001 -0.00060 -0.00027 -0.00060 -0.00027 0.00147 0.00217 -0.00182 -0.00112 -0.00004 -0.00010 0.00003 -0.00003 0.00007 0.00002 0.00001 -0.00005 -0.00007 -0.00014 0.00002 -0.00005 0.00011 0.00003 0.00002 -0.00006 0.00031 -0.00003 0.00032 -0.00002 0.00022 0.00018 0.00021 0.00017 -0.00005 -0.00051 -0.00005 -0.00051 -0.00004 0.00003 0.00002 0.00009 -0.00003 0.00005 0.00003 0.00010 -0.00005 0.00006 -0.00001 0.00009 -0.00027 -0.00021 0.00018 0.00024 0.00042 0.00032 -0.00027 -0.00037 -0.00026 -0.00032 0.00042 0.00036 0.00075 -0.00010 -0.00010 -0.00011 0.00018 -0.00007 -0.00020 0.00003 -0.00006 -0.00012 -0.00012 -0.00001 -0.00010 -0.00013 -0.00008 0.00004 -0.00022 -0.00008 -0.00011 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0.00001 -0.00009 0.00020 0.00000 0.00029 -0.00026 -0.00043 0.00068 0.00051 0.00051 0.00022 -0.00029 -0.00058 -0.00034 -0.00017 0.00046 0.00063 3.52476 3.04043 3.03793 3.50164 2.40003 2.66130 2.67187 1.93101 2.62244 1.92053 1.92067 2.69681 2.69805 2.65654 2.65888 2.81757 2.68911 2.69038 2.65795 2.06132 2.65138 2.07231 2.06827 2.06736 2.64489 2.06894 2.65199 2.07463 2.70077 2.69891 2.07188 2.07174 1.83744 1.84257 1.71975 2.13655 1.93294 1.94008 2.24234 2.01460 2.02560 2.11337 2.10927 2.06049 2.14827 2.04584 2.08907 2.07169 2.05800 2.15349 2.04646 2.17827 2.05820 2.08998 2.07992 2.11328 2.10971 2.09348 2.07999 2.07079 2.10730 2.10499 2.05322 2.11110 2.11879 2.12810 2.13793 2.01702 2.11981 2.05629 2.10708 2.11654 2.11762 2.04803 2.10767 2.10774 2.06774 2.10176 2.09402 2.08740 2.10210 2.09289 2.08810 1.58527 -1.55449 -2.77830 0.36513 -0.34219 2.80124 0.02466 -3.11576 3.12571 -0.01471 0.07591 -3.08264 -3.02492 0.09971 -3.13673 -0.00335 -0.00584 3.12754 3.13020 -0.01480 -0.01259 3.12559 -3.13317 0.00481 0.00956 -3.13565 3.13107 0.00533 -0.01246 -3.13820 -3.13425 -0.00590 0.00927 3.13761 0.24854 -2.87599 -2.86825 0.29041 -3.13963 0.00010 -0.02109 3.11864 3.13216 0.03993 0.01552 -3.07670 0.01378 3.13955 -3.12433 0.00143 -0.00765 -3.13593 3.13754 0.00926 0.00965 -3.13373 -3.13003 0.00977 0.00141 -3.12573 3.09553 -0.03161 3.14125 0.00144 0.00768 -3.13213 3.13649 -0.01952 -0.01312 3.11405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000021 0.008401 0.002015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.584959e-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 1 1 1 3 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 20 2 4 5 9 15 8 15 23 18 30 31 11 12 13 14 15 16 17 13 21 14 22 24 25 19 26 20 27 19 20 28 29 1.8648 1.609 1.6077 1.853 1.2699 1.4083 1.414 1.0218 1.3878 1.0164 1.0164 1.4271 1.4278 1.4059 1.4071 1.491 1.4231 1.4237 1.4066 1.0908 1.4031 1.0967 1.0945 1.094 1.3997 1.0949 1.4034 1.0979 1.4292 1.4283 1.0964 1.0964 -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 = -0.0001|-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 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 2 2 2 4 4 5 8 8 15 18 18 30 6 6 11 1 1 13 15 15 16 8 8 13 8 8 14 9 9 11 9 9 12 3 3 6 10 10 19 10 10 20 7 7 19 16 16 18 17 17 18 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 9 5 9 9 15 23 23 30 31 31 11 12 12 13 14 14 16 17 17 13 21 21 14 22 22 11 24 24 12 25 25 6 10 10 19 26 26 20 27 27 19 20 20 18 28 28 18 29 29 105.3041 105.5593 98.545 122.4174 110.7278 111.1588 128.4765 115.4297 116.0562 121.0859 120.854 118.0591 123.0889 117.2193 119.6917 118.7018 117.9143 123.3839 117.2523 124.8123 117.9212 119.7482 119.1684 121.0831 120.8827 119.9486 119.1685 118.649 120.7414 120.6031 117.6383 120.9562 121.4011 121.9345 122.5104 115.5476 121.4594 117.809 120.7315 121.2685 121.3089 117.3629 120.7656 120.7646 118.4678 120.4228 119.9848 119.5923 120.4475 119.9188 119.6285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 15 15 23 23 8 8 23 23 30 30 31 31 6 6 12 12 6 6 11 11 1 1 14 14 1 1 13 13 16 16 17 17 15 15 17 17 15 15 16 16 8 8 21 21 8 8 22 22 10 10 26 26 10 10 27 27 7 7 20 20 7 7 19 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 9 9 9 9 9 8 8 8 8 15 15 15 15 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 13 14 13 14 13 14 11 12 11 12 3 10 3 10 19 20 19 20 13 21 13 21 14 22 14 22 11 24 11 24 12 25 12 25 3 6 3 6 19 26 19 26 20 27 20 27 9 24 9 24 9 25 9 25 18 28 18 28 18 29 18 29 16 28 16 28 17 29 17 90.5782 -89.3189 -159.4087 20.6942 -19.8485 160.2543 1.3849 -178.5388 179.0438 -0.8799 4.4226 -176.5518 -173.2239 5.8017 -179.8352 -0.3523 -0.2126 179.2703 179.3448 -0.8509 -0.7332 179.071 -179.5199 0.2718 0.5536 -179.6546 179.3958 0.3177 -0.713 -179.7911 -179.5834 -0.3379 0.5247 179.7702 14.356 -164.6634 -164.236 16.7446 -179.9171 -0.0186 -1.2254 178.6731 179.4795 2.3628 0.8962 -176.2205 0.7981 179.8775 -179.0023 0.0771 -0.4351 -179.677 179.7716 0.5296 0.5582 -179.5609 -179.3373 0.5436 0.0955 -179.0666 177.3218 -1.8403 179.9509 0.0696 0.4564 -179.425 179.7271 -1.1084 -0.7783 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.2141031999998 AuxInfo=1/0/N:16,17,19,20,11,12,13,14,10,18,8,9,15,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:31SFO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;s6;s1;;s8;s8;s9s11;s9s12;s3s6s10;s10;s10;s7;s16s18;s17s18;s11;s12;s6;s13;s14;s16;s17;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.586916 0.000000 6.789220 7.299190 0.000000 1.434422 2.365181 7.761891 0.000000 1.433100 2.366601 7.028138 2.516150 0.000000 5.922567 6.448231 2.308105 6.566893 6.601635 0.000000 12.323947 12.732097 6.438196 12.879710 12.968516 6.405336 0.000000 4.507988 5.089815 2.908465 5.201736 5.210477 1.415834 7.820881 0.000000 1.704432 2.565003 5.204253 2.594909 2.600687 4.218297 10.620879 2.803557 0.000000 8.277694 8.741266 2.397103 8.990023 8.819503 2.435509 4.196496 3.799419 6.579676 0.000000 3.994572 4.587816 2.797053 5.004932 4.356151 2.480331 8.669011 1.410779 2.428290 4.488539 0.000000 3.990437 4.589222 4.307770 4.337443 5.006570 2.421537 8.561056 1.418488 2.426177 4.831079 2.449454 0.000000 2.701171 3.382781 4.130972 3.862872 2.978350 3.733893 10.034687 2.419303 1.403981 5.867325 1.389017 2.803991 0.000000 2.696732 3.386046 5.262734 2.959171 3.861186 3.696158 9.942550 2.424971 1.403085 6.131041 2.806412 1.388674 2.425138 0.000000 6.906878 7.407577 1.211392 7.712244 7.373714 1.432244 5.679550 2.543283 5.228233 1.483662 3.029992 3.786620 4.416897 4.961835 0.000000 9.271928 9.866217 2.997410 9.989494 9.693529 3.575742 3.697102 4.872722 7.593696 1.407569 5.420084 5.939159 6.795244 7.212199 2.481506 0.000000 8.794032 9.079598 3.529545 9.424976 9.495425 3.002513 3.697798 4.358536 7.106139 1.404727 5.241822 5.145286 6.561116 6.485285 2.525680 2.432777 0.000000 10.976682 11.394919 5.059016 11.578991 11.592387 5.056391 1.395912 6.469996 9.272571 2.802155 7.280531 7.282456 8.650614 8.652323 4.284943 2.423577 2.424692 0.000000 10.570430 11.129860 4.339431 11.233141 11.045849 4.747053 2.436518 6.111515 8.878786 2.427451 6.758255 7.071594 8.137050 8.396657 3.765868 1.387441 2.811049 1.417629 0.000000 10.151762 10.433405 4.725008 10.732257 10.872153 4.329636 2.436704 5.708027 8.463517 2.425695 6.615537 6.415998 7.941677 7.778069 3.795490 2.810221 1.388025 1.418185 2.455588 0.000000 4.861667 5.394708 2.082218 5.974699 4.984197 2.738795 8.376988 2.180335 3.422932 4.196810 1.097461 3.446254 2.160507 3.903852 2.725578 4.979692 5.106629 6.982078 6.343377 6.444139 0.000000 4.843539 5.384741 4.839822 4.948972 5.960991 2.645469 8.186285 2.184460 3.408438 4.831510 3.439051 1.087308 3.891269 2.146809 4.076777 5.945914 4.935776 6.994013 6.931616 6.082899 4.351408 0.000000 6.409018 6.920986 3.193692 6.867038 7.235997 1.025763 6.020411 2.081715 4.733501 2.532707 3.369852 2.541707 4.500815 3.926196 2.110685 3.681520 2.741508 4.754700 4.647387 3.940987 3.748909 2.318545 0.000000 2.859720 3.459355 4.560633 4.199869 2.603937 4.627357 10.760419 3.413648 2.170631 6.564821 2.152006 3.902031 1.098083 3.420945 5.084541 7.400304 7.340975 9.365947 8.768549 8.718385 2.479723 4.989283 5.474132 0.000000 2.851700 3.464545 6.306633 2.575486 4.189655 4.573035 10.606894 3.420778 2.169137 6.981818 3.904220 2.152937 3.420560 1.097854 5.913942 8.074054 7.219865 9.368958 9.195170 8.451229 5.001638 2.468719 4.617915 4.328007 0.000000 9.128868 9.839392 2.816445 9.892175 9.408338 3.827592 4.586980 4.944415 7.502953 2.165453 5.279004 6.094159 6.606973 7.268680 2.669652 1.094058 3.420364 3.419448 2.154614 3.904043 4.729222 6.237939 4.123782 7.106811 8.178953 0.000000 8.259996 8.400249 3.763658 8.867658 9.055577 2.834688 4.580024 4.016633 6.614322 2.167540 4.962039 4.652681 6.185571 5.943106 2.752638 3.422936 1.092199 3.414764 3.903070 2.147206 4.975236 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74092 1.22755 0.97462 1.00634 1.18582 0.26940 1.80177 1.80135 1.79720 0.20731 0.20672 0.20802 0.78203 0.77228 0.71851 0.44215 0.21667 0.38781 1.13100 0.86131 1.01564 0.95597 1.38164 1.37599 1.17660 0.52012 0.50204 0.41188 1.13242 0.85925 0.97024 0.84403 1.30745 1.08732 1.02522 0.40157 0.22129 0.35253 1.13253 0.85901 0.96271 1.00439 1.21194 1.07751 1.12714 0.42554 0.34791 0.38476 1.13253 0.85900 0.96326 1.00503 1.22129 0.98850 1.20627 0.43072 0.27656 0.44502 1.15918 0.83106 0.82334 0.76974 0.96188 1.00683 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1.17429 0.81412 0.74654 0.52447 0.92868 0.88012 0.84164 0.16186 0.11616 0.21033 1.17429 0.81413 0.74571 0.52054 0.91331 0.89191 0.84558 0.09813 0.18379 0.21169 0.49916 0.17938 0.51701 0.23903 0.49286 0.18460 0.50727 0.21450 0.50762 0.21532 0.51385 0.22791 0.51765 0.23028 0.51784 0.24700 0.51825 0.24781 0.50231 0.19610 0.50196 0.19509 12.7141 -3.4516 0.3984 13.1803 -128.3832 -120.6816 -126.4259 -5.8179 0.5229 4.6822 -3.2196 4.4820 -1.2624 -5.8179 0.5229 4.6822 867.3943 -11.9978 -1.2038 62.0824 -19.8622 -26.8842 46.1340 6.4728 -0.2147 34.1449 -12060.2224 -795.0631 -355.9227 -149.9623 44.6407 22.3779 18.8675 12.0840 14.1077 -2336.5877 -2345.5252 -184.4732 207.2955 1.9296 -5.5825 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 0 283.2141031999998 AuxInfo=1/0/N:16,17,19,20,11,12,13,14,10,18,8,9,15,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:31SFO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;s6;s1;;s8;s8;s9s11;s9s12;s3s6s10;s10;s10;s7;s16s18;s17s18;s11;s12;s6;s13;s14;s16;s17;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.864826 0.000000 6.988618 7.526138 0.000000 1.608979 2.765915 8.059832 0.000000 1.607653 2.769560 7.268916 2.818991 0.000000 6.048363 6.590562 2.347734 6.767213 6.814338 0.000000 12.578072 12.951695 6.466488 13.203282 13.291765 6.533346 0.000000 4.641815 5.256208 2.963296 5.421346 5.434272 1.408336 7.940721 0.000000 1.853047 2.817494 5.260080 2.851856 2.858135 4.195620 10.726367 2.788777 0.000000 8.438413 8.897794 2.423025 9.218658 9.059664 2.457803 4.253968 3.819686 6.590401 0.000000 4.123076 4.769875 2.868199 5.246597 4.545687 2.492893 8.786585 1.427098 2.418894 4.538308 0.000000 4.105494 4.741441 4.369481 4.517890 5.240601 2.421053 8.702307 1.427796 2.404200 4.846144 2.468563 0.000000 2.812904 3.582871 4.220730 4.105467 3.154878 3.760317 10.172129 2.450942 1.405854 5.932401 1.406583 2.832372 0.000000 2.802653 3.559478 5.362370 3.131097 4.106522 3.718957 10.099220 2.462489 1.407061 6.174153 2.855118 1.403101 2.476520 0.000000 7.057269 7.571576 1.269949 7.938937 7.599600 1.414002 5.742441 2.541823 5.227640 1.490972 3.068635 3.781292 4.471544 4.993003 0.000000 9.528958 10.033158 2.846743 10.394129 9.986313 3.730578 3.723912 5.006842 7.706166 1.423132 5.483497 6.145392 6.887498 7.428217 2.488278 0.000000 8.913528 9.272477 3.720326 9.519159 9.741345 2.937133 3.726898 4.318836 7.071987 1.423733 5.334899 5.006287 6.656832 6.397898 2.583354 2.439231 0.000000 11.218247 11.613025 5.109897 11.883136 11.909524 5.172421 1.387767 6.577831 9.365541 2.866207 7.399929 7.396711 8.787468 8.785309 4.354963 2.455139 2.457847 0.000000 10.841920 11.311725 4.242192 11.643382 11.355473 4.906550 2.449022 6.254504 9.003574 2.462425 6.839885 7.285538 8.246097 8.621084 3.793713 1.399674 2.821137 1.429219 0.000000 10.305116 10.640667 4.877325 10.868234 11.142825 4.333065 2.448181 5.718185 8.466953 2.463895 6.723471 6.351280 8.056256 7.748613 3.859306 2.819224 1.403410 1.428270 2.455333 0.000000 4.992717 5.575678 2.144355 6.221651 5.157034 2.737096 8.464930 2.178008 3.418893 4.243702 1.090766 3.451848 2.180014 3.945661 2.768236 4.955719 5.269229 7.083437 6.347056 6.598809 0.000000 4.963913 5.526152 4.886269 5.110534 6.210158 2.636815 8.322099 2.191943 3.401132 4.820417 3.462630 1.096654 3.929024 2.161300 4.047523 6.188634 4.679195 7.090149 7.181605 5.925194 4.357342 0.000000 6.514420 7.036505 3.223845 7.028928 7.442715 1.021828 6.180913 2.064808 4.694358 2.544483 3.374123 2.524184 4.515708 3.924820 2.076741 3.926367 2.511921 4.886464 4.895671 3.850638 3.741303 2.289189 0.000000 2.936189 3.645781 4.669901 4.424895 2.711612 4.663703 10.902723 3.449038 2.178827 6.651520 2.178018 3.926630 1.094464 3.461312 5.164355 7.467117 7.501489 9.515501 8.854159 8.886263 2.526916 5.023276 5.496683 0.000000 2.922207 3.608358 6.405007 2.683583 4.419148 4.602732 10.779882 3.461801 2.181800 7.025197 3.948900 2.182902 3.462196 1.093997 5.943335 8.326355 7.091398 9.509091 9.458720 8.388437 5.039496 2.507717 4.628022 4.355468 0.000000 9.415781 9.977215 2.483596 10.389580 9.698847 4.017953 4.618468 5.114155 7.650260 2.162826 5.311515 6.385667 6.679154 7.565381 2.640888 1.094854 3.423340 3.452822 2.173474 3.913803 4.608522 6.600724 4.446642 7.118974 8.534648 0.000000 8.341118 8.625521 4.097258 8.840046 9.311636 2.677457 4.588729 3.915900 6.538876 2.203829 5.103095 4.340111 6.316453 5.718911 2.860117 3.448760 1.097875 3.433897 3.917579 2.142718 5.251828 3.869404 1.988581 7.246674 6.311242 4.348079 0.000000 11.687752 12.186451 4.886715 12.541881 12.100501 5.861557 2.691185 7.165597 9.868717 3.452434 7.626694 8.261032 9.025386 9.569245 4.655094 2.166842 3.917566 2.189186 1.096436 3.451061 7.029164 8.209550 5.926071 9.551973 10.438783 2.507157 5.013880 0.000000 10.790497 11.057936 5.843766 11.239743 11.743853 4.994899 2.690897 6.319867 8.985331 3.453743 7.439550 6.754929 8.714550 8.137229 4.749116 3.915407 2.169432 2.188663 3.451267 1.096362 7.427874 6.178412 4.347223 9.603287 8.663856 5.009863 2.455176 4.361332 0.000000 12.968294 13.293629 7.181115 13.506212 13.780551 6.970624 1.016359 8.367790 11.127806 4.857611 9.321549 8.995511 10.679944 10.395709 6.341285 4.551545 4.061522 2.101284 3.375256 2.667104 9.093590 8.506250 6.491494 11.469151 10.997262 5.514041 4.744279 3.704979 2.476585 0.000000 13.272673 13.677572 6.885456 13.955250 13.900490 7.232854 1.016435 8.633243 11.420257 4.854074 9.378397 9.482752 10.779256 10.870175 6.310068 4.054667 4.552224 2.099016 2.663961 3.372962 8.962076 9.165982 6.971367 11.448218 11.595449 4.780766 5.487695 2.472457 3.704387 1.742984 0.000000 1.2563995 0.0901753 0.0863485 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 8438 LenP2D= 26981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.75D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -1332.96580497764 -1333.17133716435 -0.205532186703 -1333.36920630860 -0.197869144252 -1331.45516118592 1.914045122678 -1333.38766224590 -1.932501059977 -1333.55709859965 -0.169436353753 -1333.60858570608 -0.051487106424 -1333.61313229802 -0.004546591945 -1333.61396375183 -0.000831453812 -1333.61403659548 -0.000072843650 -1333.61404247040 -0.000005874920 -1333.61403821070 0.000004259705 -1333.61403718996 0.000001020737 -1333.61403853567 -0.000001345713 -1333.61403855633 -0.000000020659 -1333.61403861106 -0.000000054723 -1333.61403861436 -0.000000003303 -1333.61403861449 -0.000000000136 -1333.61403861449 0.000000000009 -1333.61403861453 -0.000000000047 -1333.61403861 20 1.330479944893e+03 -6.258779719715e+03 2.031956572861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.00212193e+00 -1.35795073e+00 1.56760454e-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 16 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.094535987 -0.002490544 0.005374108 -0.024121157 -0.044945321 -0.131629374 -0.015914879 0.072512879 -0.016046394 -0.073944977 -0.137212236 0.118866555 -0.064831304 0.186183900 0.007174178 -0.002684959 0.000444536 -0.002277644 -0.004517898 0.004264651 -0.004246714 0.017609210 -0.007330434 0.000639132 0.064558221 0.000210131 0.000856492 -0.006766079 0.004763856 0.001463841 0.006236828 0.013267474 -0.004105463 0.001805890 0.004654126 -0.000726719 -0.012511955 0.010166134 -0.004777917 -0.011107162 -0.015612471 0.004528762 0.007504501 -0.071082295 0.018141457 -0.004245600 0.009765635 0.001517601 -0.009589217 -0.005911001 -0.001534353 0.011925229 -0.006810439 0.003539696 0.004172667 -0.001477653 -0.000263739 0.006696594 -0.000316447 0.000841402 -0.002466942 -0.005379704 0.002104390 0.003031760 -0.004370614 0.001456959 0.001228902 0.003310152 -0.000991393 0.000226648 -0.001516185 0.000646966 -0.000066954 0.001544950 -0.000378440 -0.000828899 0.000666756 -0.000148289 -0.001849054 -0.001471289 -0.002044120 0.004591238 0.002434217 0.003141887 0.002921973 -0.004914945 -0.002808076 0.002186999 -0.010330244 -0.005250865 0.006214388 0.006982425 0.006936072 0.186183900 0.036516870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1333.71800213341 -1333.71804319111 -0.000041057697 -1333.71802887647 0.000014314634 -1333.71804339448 -0.000014518011 -1333.71804417300 -0.000000778515 -1333.71804419567 -0.000000022676 -1333.71804421408 -0.000000018406 -1333.71804421526 -0.000000001185 -1333.71804421533 -0.000000000067 -1333.71804421529 0.000000000044 -1333.71804421531 -0.000000000023 -1333.71804422 11 1.328255996751e+03 -6.161591705073e+03 1.985281727523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.329032 -24.243978 -18.799155 -18.798757 -18.756165 -14.067854 -14.041014 -10.027510 -9.993773 -9.984182 -9.977464 -9.954557 -9.950400 -9.947639 -9.940676 -9.933881 -9.933353 -9.930381 -9.927693 -9.926271 -7.919720 -5.939609 -5.938024 -5.936900 -1.046183 -0.984270 -0.971014 -0.917197 -0.890473 -0.873772 -0.819512 -0.792116 -0.738617 -0.720091 -0.703388 -0.700527 -0.658110 -0.610391 -0.600068 -0.587215 -0.569337 -0.545648 -0.525466 -0.507235 -0.502648 -0.494834 -0.477185 -0.456915 -0.447312 -0.430430 -0.423721 -0.419373 -0.415425 -0.414216 -0.406477 -0.399896 -0.390393 -0.379326 -0.373394 -0.360628 -0.356707 -0.344947 -0.325313 -0.318027 -0.314806 -0.306042 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.32903 -24.24398 -18.79916 -18.79876 -18.75617 -14.06785 -14.04101 -10.02751 -9.99377 -9.98418 -9.97746 -9.95456 -9.95040 -9.94764 -9.94068 -9.93388 -9.93335 -9.93038 -9.92769 -9.92627 -7.91972 -5.93961 -5.93802 -5.93690 -1.04618 -0.98427 -0.97101 -0.91720 -0.89047 -0.87377 -0.81951 -0.79212 -0.73862 -0.72009 -0.70339 -0.70053 -0.65811 -0.61039 -0.60007 -0.58722 -0.56934 -0.54565 -0.52547 -0.50724 -0.50265 -0.49483 -0.47719 -0.45692 -0.44731 -0.43043 -0.42372 -0.41937 -0.41542 -0.41422 -0.40648 -0.39990 -0.39039 -0.37933 -0.37339 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22731 0.97822 1.00469 1.17444 0.52800 1.79819 1.79643 1.79517 0.20861 0.20749 0.20992 0.72003 0.71127 0.66277 0.45094 0.22067 0.47737 1.13116 0.86132 1.02561 0.95773 1.38978 1.38456 1.07339 0.55152 0.54476 0.43131 1.13251 0.85919 0.97154 0.86729 1.30661 1.04505 1.02763 0.43702 0.23255 0.38641 1.13290 0.85881 0.98836 1.01094 1.20843 0.94727 1.09667 0.47003 0.34584 0.42824 1.13290 0.85881 0.98903 1.01119 1.21946 0.87459 1.15743 0.47437 0.30667 0.45837 1.15913 0.83110 0.82112 0.76296 0.96616 0.99592 1.16008 0.13805 0.17448 0.47380 1.15903 0.83140 0.81273 0.75706 0.95567 0.99556 1.20361 0.18980 0.23767 0.53902 1.17443 0.81409 0.77101 0.30409 0.82541 0.95335 0.78192 -0.11139 -0.21544 0.18499 1.17440 0.81393 0.74899 0.61696 0.75630 0.95372 0.88231 -0.06535 -0.00854 0.26913 1.17428 0.81395 0.74531 0.47260 0.88891 0.90652 0.83396 -0.06685 -0.24862 0.21743 1.17435 0.81406 0.75401 0.55850 0.91852 0.94079 0.76452 0.02163 0.14245 0.22503 1.17433 0.81410 0.74742 0.56124 0.91449 0.91637 0.79807 0.11850 0.13165 0.25497 1.17439 0.81401 0.75517 0.56529 0.92743 0.93996 0.74400 -0.01327 0.09358 0.20855 1.17438 0.81406 0.75607 0.53814 0.92636 0.93584 0.75288 -0.00203 0.08881 0.20349 1.17454 0.81396 0.79031 0.24820 0.90297 0.84066 0.74240 0.09278 0.07658 0.17391 1.17441 0.81400 0.75621 0.56183 0.91841 0.94786 0.73545 0.03210 0.17330 0.21339 1.17439 0.81402 0.75109 0.55678 0.92771 0.91173 0.76875 0.10622 0.06985 0.23447 1.17447 0.81410 0.77298 0.30846 0.83858 0.93865 0.77080 -0.07121 -0.21407 0.15882 1.17431 0.81413 0.74426 0.55195 0.93149 0.89355 0.81081 0.16429 0.06973 0.25739 1.17431 0.81414 0.74390 0.53944 0.90649 0.91178 0.81712 0.12209 0.14498 0.25728 0.50093 0.17168 0.51346 0.25050 0.49730 0.19074 0.50627 0.21001 0.50660 0.20874 0.50959 0.21711 0.51857 0.28232 0.51401 0.25849 0.51442 0.26064 0.49382 0.19073 0.49344 0.18923 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 S F O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 1.087396 -0.351158 -0.265789 -0.487501 -0.482824 -0.482791 -0.681541 0.517565 -0.141837 0.262503 -0.313853 -0.431146 -0.209110 -0.188009 0.143697 -0.326970 -0.315005 0.508427 -0.411925 -0.431532 0.327384 0.236047 0.311957 0.283716 0.284656 0.273301 0.199103 0.227506 0.224943 0.315455 0.317333 0.00000 5.55491132e+00 -1.62440111e+00 3.70614802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.1192 -4.1288 0.9420 14.7406 -126.1183 -116.6546 -132.6282 -9.7608 -2.9256 1.2668 -0.9846 8.4791 -7.4946 -9.7608 -2.9256 1.2668 981.7797 -20.1301 1.0460 84.4405 -30.9759 16.3621 44.8002 6.6732 -5.7969 15.8262 -12431.7626 -890.0534 -287.9268 -314.3733 -27.5631 -34.2947 -3.8623 -52.9829 -13.2871 -2316.9267 -2573.6277 -213.0331 76.1470 6.2214 0.8538 0 -1333.7180442 3.775E-9 4.08E-5 -0.7320084,6.3040253,-5.5720169,-7.2568801,-2.1751193,0.941833 C01 [X(C13H11F1N2O3S1)] 5.5549113 -1.6244011 0.3706148 @ -0.000068679 0.000031836 0.000135884 -0.000006356 -0.000054668 -0.000067427 -0.000001417 -0.000010986 -0.000007174 -0.000016811 0.000007487 -0.000011512 0.000004616 0.000016818 -0.000029402 0.000046275 0.000016324 -0.000008302 0.000003332 -0.000024211 0.000094129 -0.000089531 0.000004232 0.000012249 0.000206046 -0.000005053 -0.000034300 0.000081508 0.000072520 0.000035214 0.000018909 -0.000031854 -0.000006307 0.000063038 -0.000022906 0.000004460 -0.000063696 0.000010235 0.000053858 -0.000079251 0.000047646 -0.000042688 -0.000007865 -0.000033878 -0.000013291 -0.000048276 -0.000039078 -0.000006363 -0.000007599 -0.000007629 -0.000025633 -0.000058816 0.000018487 -0.000061557 0.000024819 -0.000000074 -0.000003308 0.000019388 -0.000026781 0.000015995 0.000006121 0.000010598 -0.000003006 -0.000007137 0.000018634 0.000001183 -0.000011792 -0.000015604 0.000005385 0.000001434 0.000000523 -0.000008724 0.000009972 -0.000002655 0.000004874 0.000017096 0.000002421 -0.000001862 0.000011431 0.000002495 0.000016582 -0.000019360 -0.000007470 -0.000003192 -0.000014582 0.000011236 0.000008181 -0.000000785 0.000026717 -0.000023214 -0.000012030 -0.000015360 -0.000030730 283.2141031999998 AuxInfo=1/0/N:16,17,19,20,11,12,13,14,10,18,8,9,15,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:31SFO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;s6;s1;;s8;s8;s9s11;s9s12;s3s6s10;s10;s10;s7;s16s18;s17s18;s11;s12;s6;s13;s14;s16;s17;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000270642 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H11FN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.2141031999998 0 1 AuxInfo=1/0/N:16,17,19,20,11,12,13,14,10,18,8,9,15,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:31SFO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;s6;s1;;s8;s8;s9s11;s9s12;s3s6s10;s10;s10;s7;s16s18;s17s18;s11;s12;s6;s13;s14;s16;s17;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4113.inp" -scrdir="/scratch/" chk=000270642-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270642 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 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 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 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 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000208 0.000042 0.061148 0.018898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.424987e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.3359454554 230 536 230 76 76 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 31 31 31 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 0 283.2141031999998 AuxInfo=1/0/N:16,17,19,20,11,12,13,14,10,18,8,9,15,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:31SFO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;s6;s1;;s8;s8;s9s11;s9s12;s3s6s10;s10;s10;s7;s16s18;s17s18;s11;s12;s6;s13;s14;s16;s17;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.864827 0.000000 6.988618 7.526138 0.000000 1.608978 2.765914 8.059831 0.000000 1.607653 2.769560 7.268916 2.818991 0.000000 6.048363 6.590562 2.347734 6.767212 6.814338 0.000000 12.578072 12.951695 6.466489 13.203282 13.291765 6.533346 0.000000 4.641815 5.256207 2.963296 5.421346 5.434272 1.408336 7.940722 0.000000 1.853047 2.817494 5.260080 2.851856 2.858134 4.195620 10.726367 2.788777 0.000000 8.438413 8.897795 2.423026 9.218658 9.059664 2.457803 4.253968 3.819687 6.590401 0.000000 4.123076 4.769876 2.868199 5.246596 4.545687 2.492893 8.786585 1.427097 2.418894 4.538308 0.000000 4.105493 4.741441 4.369482 4.517889 5.240601 2.421054 8.702307 1.427797 2.404200 4.846145 2.468562 0.000000 2.812903 3.582871 4.220731 4.105466 3.154878 3.760317 10.172129 2.450941 1.405853 5.932402 1.406583 2.832372 0.000000 2.802653 3.559478 5.362371 3.131096 4.106521 3.718958 10.099221 2.462489 1.407061 6.174154 2.855117 1.403101 2.476519 0.000000 7.057269 7.571576 1.269949 7.938937 7.599601 1.414002 5.742440 2.541824 5.227641 1.490972 3.068635 3.781293 4.471544 4.993003 0.000000 9.528959 10.033159 2.846743 10.394129 9.986313 3.730579 3.723912 5.006843 7.706167 1.423132 5.483497 6.145393 6.887499 7.428218 2.488279 0.000000 8.913528 9.272476 3.720326 9.519158 9.741345 2.937133 3.726899 4.318836 7.071987 1.423733 5.334898 5.006287 6.656832 6.397898 2.583353 2.439232 0.000000 11.218247 11.613025 5.109897 11.883136 11.909524 5.172421 1.387767 6.577831 9.365542 2.866207 7.399929 7.396711 8.787468 8.785310 4.354962 2.455138 2.457848 0.000000 10.841919 11.311725 4.242191 11.643382 11.355473 4.906549 2.449023 6.254504 9.003574 2.462425 6.839884 7.285538 8.246097 8.621084 3.793713 1.399673 2.821137 1.429219 0.000000 10.305117 10.640667 4.877325 10.868233 11.142825 4.333065 2.448181 5.718186 8.466953 2.463895 6.723471 6.351280 8.056257 7.748614 3.859306 2.819224 1.403410 1.428270 2.455334 0.000000 4.992716 5.575678 2.144355 6.221650 5.157034 2.737096 8.464931 2.178007 3.418893 4.243703 1.090766 3.451847 2.180014 3.945660 2.768236 4.955720 5.269228 7.083437 6.347056 6.598809 0.000000 4.963913 5.526152 4.886270 5.110533 6.210157 2.636815 8.322100 2.191944 3.401132 4.820418 3.462630 1.096654 3.929024 2.161301 4.047524 6.188635 4.679195 7.090150 7.181605 5.925195 4.357342 0.000000 6.514420 7.036506 3.223844 7.028928 7.442715 1.021827 6.180912 2.064809 4.694359 2.544483 3.374123 2.524185 4.515708 3.924821 2.076740 3.926367 2.511920 4.886463 4.895671 3.850638 3.741303 2.289191 0.000000 2.936189 3.645781 4.669901 4.424895 2.711612 4.663704 10.902723 3.449038 2.178827 6.651521 2.178019 3.926630 1.094465 3.461312 5.164356 7.467118 7.501489 9.515501 8.854159 8.886263 2.526916 5.023277 5.496683 0.000000 2.922208 3.608358 6.405007 2.683584 4.419149 4.602732 10.779882 3.461801 2.181800 7.025197 3.948900 2.182901 3.462196 1.093997 5.943335 8.326355 7.091398 9.509091 9.458720 8.388437 5.039495 2.507716 4.628022 4.355469 0.000000 9.415781 9.977215 2.483596 10.389580 9.698847 4.017953 4.618468 5.114155 7.650261 2.162826 5.311515 6.385667 6.679155 7.565381 2.640888 1.094853 3.423340 3.452821 2.173474 3.913803 4.608522 6.600724 4.446642 7.118975 8.534648 0.000000 8.341118 8.625522 4.097258 8.840046 9.311636 2.677457 4.588729 3.915900 6.538877 2.203829 5.103094 4.340112 6.316453 5.718912 2.860116 3.448760 1.097874 3.433897 3.917579 2.142718 5.251828 3.869405 1.988581 7.246674 6.311242 4.348078 0.000000 11.687751 12.186451 4.886715 12.541881 12.100501 5.861557 2.691185 7.165597 9.868717 3.452434 7.626694 8.261033 9.025386 9.569246 4.655094 2.166842 3.917567 2.189186 1.096436 3.451061 7.029165 8.209550 5.926071 9.551973 10.438783 2.507157 5.013879 0.000000 10.790497 11.057936 5.843766 11.239742 11.743853 4.994899 2.690897 6.319867 8.985331 3.453742 7.439549 6.754929 8.714550 8.137229 4.749115 3.915407 2.169432 2.188663 3.451267 1.096362 7.427874 6.178412 4.347222 9.603287 8.663856 5.009863 2.455175 4.361332 0.000000 12.968294 13.293629 7.181115 13.506212 13.780551 6.970624 1.016359 8.367790 11.127806 4.857611 9.321549 8.995512 10.679945 10.395709 6.341285 4.551545 4.061523 2.101284 3.375257 2.667104 9.093591 8.506251 6.491494 11.469152 10.997262 5.514041 4.744279 3.704979 2.476585 0.000000 13.272673 13.677573 6.885457 13.955250 13.900490 7.232854 1.016435 8.633244 11.420258 4.854074 9.378397 9.482752 10.779256 10.870176 6.310068 4.054667 4.552225 2.099017 2.663961 3.372962 8.962077 9.165983 6.971367 11.448218 11.595449 4.780766 5.487695 2.472458 3.704387 1.742984 0.000000 C13H11FN2O3S 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 0 283.2141031999998 AuxInfo=1/0/N:16,17,19,20,11,12,13,14,10,18,8,9,15,2,7,6,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:31SFO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;s6;s1;;s8;s8;s9s11;s9s12;s3s6s10;s10;s10;s7;s16s18;s17s18;s11;s12;s6;s13;s14;s16;s17;s19;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2563996 0.0901753 0.0863485 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= 10731 NPrTT= 55067 LenC2= 8438 LenP2D= 26981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.75D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 212 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1333.01204622633 -1333.12218088488 -0.110134658548 -1330.84222421077 2.279956674110 -1333.10942553535 -2.267201324578 -1331.64651189826 1.462913637092 -1333.60956411344 -1.963052215185 -1333.67646833403 -0.066904220584 -1333.70383060915 -0.027362275117 -1333.71443293952 -0.010602330374 -1333.71746789210 -0.003034952585 -1333.71785231800 -0.000384425899 -1333.71789500496 -0.000042686962 -1333.71792235940 -0.000027354435 -1333.71793093456 -0.000008575162 -1333.71793486015 -0.000003925586 -1333.71805250853 -0.000117648382 -1333.71805224562 0.000000262906 -1333.71805257619 -0.000000330564 -1333.71805271113 -0.000000134940 -1333.71805280542 -0.000000094297 -1333.71805281365 -0.000000008230 -1333.71805281456 -0.000000000904 -1333.71805281464 -0.000000000086 -1333.71805281468 -0.000000000039 -1333.71805281467 0.000000000017 -1333.71805281 25 1.328255975817e+03 -6.161591652919e+03 1.985281678832e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035430. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.22D-14 1.04D-09 XBig12= 1.38D+03 1.96D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 3.64D+02 4.47D+00. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 1.68D+00 3.60D-01. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 2.33D-03 1.53D-02. 82 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 1.35D-06 1.26D-04. 17 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 1.67D-10 1.48D-06. 3 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 2.88D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.031 9.093 183.013 -2.532 0.416 89.376 738.752 33.924 488.885 -8.186 8.724 182.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1947.700S 2018-03-16T18:53:16.000+01:00 -88.32903 -24.24398 -18.79916 -18.79876 -18.75617 -14.06785 -14.04102 -10.02751 -9.99377 -9.98418 -9.97746 -9.95456 -9.95040 -9.94764 -9.94068 -9.93388 -9.93335 -9.93038 -9.92769 -9.92627 -7.91972 -5.93961 -5.93802 -5.93690 -1.04618 -0.98427 -0.97101 -0.91720 -0.89047 -0.87377 -0.81951 -0.79212 -0.73862 -0.72009 -0.70339 -0.70053 -0.65811 -0.61039 -0.60007 -0.58722 -0.56934 -0.54565 -0.52547 -0.50724 -0.50265 -0.49483 -0.47719 -0.45692 -0.44731 -0.43043 -0.42372 -0.41937 -0.41543 -0.41422 -0.40648 -0.39990 -0.39039 -0.37933 -0.37340 -0.36063 -0.35671 -0.34495 -0.32531 -0.31803 -0.31481 -0.30604 -0.29672 -0.28996 -0.27665 -0.27151 -0.26468 -0.26391 -0.25254 -0.23035 -0.22629 -0.20397 -0.14205 -0.10080 -0.07916 -0.07411 -0.06188 -0.04275 -0.00175 0.00424 0.00933 0.02633 0.03384 0.06977 0.07562 0.07875 0.08173 0.09247 0.12312 0.12654 0.12965 0.13532 0.13795 0.14584 0.15405 0.16141 0.18075 0.18988 0.19317 0.20855 0.21064 0.23587 0.24437 0.25118 0.25388 0.26318 0.27330 0.27675 0.28537 0.28986 0.30259 0.30487 0.30831 0.31442 0.31862 0.32180 0.33534 0.33876 0.34149 0.34708 0.35209 0.36217 0.36830 0.37499 0.37577 0.37973 0.38399 0.39290 0.39672 0.40166 0.40619 0.41230 0.42064 0.42784 0.43435 0.44143 0.44892 0.46628 0.47728 0.48347 0.49821 0.51057 0.51319 0.52261 0.53554 0.57233 0.58259 0.58960 0.60259 0.60468 0.61554 0.62235 0.62693 0.63991 0.64572 0.67746 0.68425 0.69431 0.71163 0.72544 0.75606 0.76020 0.77284 0.77714 0.79243 0.79971 0.83582 0.85226 0.85798 0.86918 0.88455 0.91069 0.91801 0.92002 0.92274 0.92639 0.94102 0.95020 0.96199 0.97360 0.98867 1.00612 1.02441 1.02656 1.06833 1.10777 1.12612 1.14500 1.17190 1.17856 1.22282 1.27939 1.31873 1.33773 1.35846 1.38506 1.39828 1.41570 1.43837 1.45953 1.70732 1.74721 4.98693 5.03780 5.07485 7.27316 22.23349 22.29247 22.47726 22.51035 22.53660 22.54841 22.56256 22.58904 22.65115 22.67997 22.68868 22.74007 22.75750 31.46054 31.48687 41.40615 41.41243 41.54812 52.86366 191.50181 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 S F O O O N N C C C C C C C C C C C C C H H H H H H H H H H H 1.087407 -0.351154 -0.265776 -0.487501 -0.482821 -0.482791 -0.681532 0.517568 -0.141891 0.262505 -0.313822 -0.431180 -0.209031 -0.188031 0.143673 -0.326954 -0.315033 0.508412 -0.411924 -0.431497 0.327391 0.236051 0.311956 0.283697 0.284658 0.273292 0.199107 0.227508 0.224921 0.315457 0.317334 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 20 S F O O O N N C C C C C C C C C C C C C 1.087407 -0.351154 -0.265776 -0.487501 -0.482821 -0.170834 -0.048742 0.517568 -0.141891 0.262505 0.013570 -0.195129 0.074667 0.096627 0.143673 -0.053662 -0.115926 0.508412 -0.184416 -0.206577 0.00000 -5.56429025e+00 -1.58872662e+00 -3.85484812e-01 4.29031427e+02 9.09263712e+00 1.83013000e+02 -2.53191181e+00 4.15598388e-01 8.93759773e+01 -7.3360 -1.3879 0.0010 0.0013 0.0015 2.4868 21.9402 25.0085 37.9987 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 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 20.6254 24.6707 37.9982 53.6673 68.5654 99.3893 110.0826 125.9585 155.1171 185.7301 216.1733 244.0659 276.5871 281.1655 306.6689 328.2032 361.2332 369.7151 385.4210 407.1865 412.9420 416.8350 428.4944 437.6996 463.4469 505.6809 515.1742 553.3944 590.4199 618.7422 632.1001 638.6662 652.3382 686.7791 715.9312 757.7688 802.0826 811.4914 823.3914 827.1863 845.4715 851.2015 861.1781 863.3856 935.7151 957.9068 980.2505 986.8264 990.9906 996.3644 1001.4806 1021.5470 1049.1731 1072.0384 1122.4774 1138.5675 1185.3733 1194.5739 1253.1021 1271.7495 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