Gaussian 09 GINC-KIMIK2021 CBGUSER 000126251 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.25679999999994 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.1,8.1,9.1,10.1,11.3,12.3/rA:27SS3S3O1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s1;s1;s2s8;s3s9;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26093.inp" -scrdir="/scratch/" chk=000126251.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000126251 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 32 32 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 2 3 3 3 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 4 5 8 9 6 10 12 7 11 13 10 14 15 11 16 17 18 19 20 21 22 23 24 25 26 27 1.453 1.4528 1.7659 1.7781 1.4967 1.8201 1.808 1.4967 1.82 1.8082 1.5161 1.0955 1.0953 1.516 1.0954 1.0952 1.0951 1.0951 1.0951 1.0951 1.0927 1.0926 1.0925 1.0926 1.0926 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 5 5 8 6 6 10 7 7 11 1 1 1 10 10 14 1 1 1 11 11 16 2 2 2 8 8 18 3 3 3 9 9 20 2 2 2 22 22 23 3 3 3 25 25 26 1 1 1 1 1 1 2 2 2 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 8 9 8 9 9 10 12 12 11 13 13 10 14 15 14 15 15 11 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 120.6253 108.2058 107.5749 108.2009 107.5739 103.3296 107.1032 107.7193 95.4082 107.0999 107.7134 95.4131 112.7516 107.1198 107.2783 110.6576 110.6622 108.1711 112.7541 106.9842 107.1494 110.7427 110.7482 108.2533 111.7886 108.4037 107.7241 110.7447 110.1102 107.9375 111.7948 108.419 107.7395 110.7307 110.0997 107.9256 110.0243 108.5585 109.582 109.3133 110.0964 109.239 110.0205 108.5566 109.5713 109.3195 110.1054 109.2401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 6 6 6 12 12 12 6 6 6 10 10 10 7 7 7 13 13 13 7 7 7 11 11 11 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 14 15 10 14 15 10 14 15 11 16 17 11 16 17 11 16 17 8 18 19 8 18 19 22 23 24 22 23 24 9 20 21 9 20 21 25 26 27 25 26 27 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 66.1326 -171.8985 -55.9511 -66.1394 55.8295 171.7769 179.9982 -58.033 57.9144 -65.6815 56.3022 172.2143 65.6824 -172.3338 -56.4217 179.9975 -58.0187 57.8933 72.6514 -49.6939 -166.2514 -176.9229 60.7318 -55.8257 52.0766 -67.5061 173.2617 -57.8229 -177.4056 63.3622 72.6568 -49.6855 -166.2452 -176.9228 60.7349 -55.8248 52.0744 -67.5125 173.2614 -57.8221 -177.4089 63.3649 177.6653 -61.3388 57.962 57.7146 178.7105 -61.9886 -62.1781 58.8178 178.1187 177.6591 -61.331 57.9396 57.8205 178.8304 -61.899 -62.2871 58.7228 177.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33208 LenC2= 5848 LenP2D= 17779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.85D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00242 0.00266 0.00586 0.00683 0.00882 0.01183 0.01288 0.03431 0.04104 0.04244 0.05100 0.05134 0.05291 0.06412 0.06623 0.07434 0.07666 0.07704 0.07813 0.07987 0.08056 0.08137 0.08184 0.08381 0.08809 0.08951 0.09183 0.10383 0.10949 0.11339 0.11808 0.12438 0.12527 0.13348 0.14236 0.14755 0.15703 0.16009 0.16033 0.16047 0.16322 0.16793 0.20642 0.22735 0.23576 0.24241 0.24988 0.25501 0.25574 0.28177 0.30303 0.31427 0.33015 0.33517 0.33923 0.34198 0.34214 0.34230 0.34247 0.34287 0.34501 0.34513 0.34513 0.34548 0.34609 0.34763 0.37900 0.39374 0.43854 0.44595 0.49887 0.77962 0.85006 0.94748 RFO step: Lambda=-1.70048034D-07. 1 2 3 0.00217947 0.00000204 0.00000000 0.00000140 0.00000022 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.10986 3.10991 3.67861 3.67949 3.18569 3.84676 3.61879 3.18588 3.84525 3.61877 2.83837 2.07664 2.12781 2.83853 2.07668 2.12731 2.08467 2.07760 2.08471 2.07769 2.08224 2.07762 2.08195 2.08223 2.07760 2.08194 2.05804 1.87571 1.90331 1.90369 1.87596 1.83479 1.76299 1.81198 1.70474 1.76324 1.81211 1.70490 1.91053 1.81865 1.80477 2.03547 1.91160 1.96551 1.91052 1.81817 1.80422 2.03511 1.91205 1.96635 1.83600 1.81931 1.83429 2.00345 1.99053 1.95785 1.83652 1.81992 1.83450 2.00317 1.98999 1.95758 1.87861 1.83418 1.88660 1.96311 1.95178 1.94291 1.87836 1.83418 1.88663 1.96328 1.95179 1.94292 0.39657 2.58576 -1.63950 -1.85342 0.33576 2.39369 2.42247 -1.67153 0.38640 -1.86038 0.32806 2.38649 0.38953 2.57797 -1.64678 2.41598 -1.67877 0.37966 0.01543 -2.09890 2.12215 1.86144 -0.25288 -2.31501 1.07314 -1.02268 -3.09900 -0.73141 -2.82723 1.37963 0.01700 -2.09755 2.12346 1.86323 -0.25132 -2.31350 1.07313 -1.02278 -3.09913 -0.73175 -2.82765 1.37918 -1.83337 0.15569 2.44915 2.39173 -1.90239 0.39107 0.13398 2.12305 -1.86668 -1.82967 0.16032 2.45256 2.39631 -1.89688 0.39535 0.13727 2.12726 -1.86369 -0.00008 -0.00007 0.00004 0.00001 -0.00003 0.00005 -0.00004 -0.00004 0.00008 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00004 -0.00005 0.00002 0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00005 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00008 -0.00009 0.00021 0.00013 -0.00003 0.00028 -0.00016 -0.00004 0.00037 -0.00016 0.00004 0.00003 -0.00010 0.00003 0.00003 -0.00009 -0.00006 0.00003 -0.00005 0.00002 0.00005 0.00002 0.00001 0.00004 0.00002 0.00001 -0.00010 0.00013 -0.00006 -0.00008 0.00014 -0.00002 -0.00003 0.00000 -0.00019 -0.00003 0.00003 -0.00018 -0.00014 -0.00002 0.00012 -0.00010 0.00018 -0.00004 -0.00006 -0.00002 0.00001 -0.00014 0.00019 0.00001 -0.00021 -0.00002 -0.00007 0.00032 -0.00011 0.00004 -0.00026 -0.00002 -0.00009 0.00025 -0.00004 0.00009 0.00015 -0.00006 0.00002 -0.00014 0.00007 -0.00004 0.00015 -0.00005 0.00004 -0.00015 0.00007 -0.00005 0.00026 0.00006 0.00005 0.00036 0.00015 0.00015 0.00024 0.00004 0.00003 0.00014 -0.00007 -0.00006 0.00007 -0.00014 -0.00013 0.00003 -0.00017 -0.00017 0.00041 0.00016 0.00015 0.00036 0.00011 0.00010 0.00071 0.00083 0.00090 0.00079 0.00092 0.00098 -0.00041 -0.00056 -0.00062 -0.00043 -0.00058 -0.00064 0.00063 0.00076 0.00082 0.00072 0.00084 0.00090 0.00017 0.00017 0.00044 0.00036 0.00036 0.00063 0.00034 0.00034 0.00061 -0.00036 -0.00042 -0.00007 -0.00020 -0.00026 0.00008 -0.00028 -0.00034 0.00000 -0.00011 -0.00011 0.00042 0.00027 -0.00004 0.00025 -0.00015 -0.00006 0.00045 -0.00013 0.00002 0.00000 -0.00014 -0.00005 0.00000 -0.00008 -0.00008 0.00003 -0.00007 0.00001 -0.00001 0.00006 -0.00004 -0.00001 0.00006 -0.00003 -0.00021 0.00018 -0.00016 -0.00026 0.00017 0.00034 -0.00002 0.00002 0.00019 -0.00001 -0.00002 0.00013 0.00005 -0.00027 -0.00024 0.00002 0.00013 0.00024 0.00003 -0.00014 -0.00015 0.00005 0.00002 0.00015 0.00002 0.00002 0.00001 0.00017 -0.00017 -0.00004 -0.00005 -0.00014 0.00008 0.00020 -0.00011 0.00000 0.00007 0.00005 -0.00008 -0.00016 0.00017 -0.00004 0.00018 0.00003 -0.00012 -0.00022 0.00017 -0.00004 -0.00211 -0.00222 -0.00216 -0.00180 -0.00190 -0.00185 -0.00205 -0.00216 -0.00210 -0.00090 -0.00091 -0.00086 -0.00115 -0.00116 -0.00111 -0.00121 -0.00122 -0.00117 -0.00043 -0.00064 -0.00061 -0.00036 -0.00058 -0.00055 0.00064 0.00077 0.00084 0.00060 0.00074 0.00080 0.00022 0.00008 0.00011 0.00023 0.00009 0.00012 0.00041 0.00056 0.00065 0.00039 0.00054 0.00063 0.00069 0.00082 0.00075 0.00099 0.00111 0.00105 0.00051 0.00063 0.00057 0.00096 0.00086 0.00096 0.00109 0.00099 0.00109 0.00081 0.00071 0.00081 -0.00019 -0.00019 0.00062 0.00040 -0.00008 0.00054 -0.00031 -0.00010 0.00082 -0.00029 0.00006 0.00003 -0.00025 -0.00002 0.00003 -0.00018 -0.00014 0.00006 -0.00012 0.00003 0.00004 0.00008 -0.00003 0.00003 0.00008 -0.00002 -0.00031 0.00031 -0.00022 -0.00034 0.00031 0.00032 -0.00005 0.00002 -0.00001 -0.00005 0.00001 -0.00005 -0.00009 -0.00029 -0.00012 -0.00007 0.00031 0.00020 -0.00003 -0.00016 -0.00014 -0.00009 0.00022 0.00017 -0.00019 0.00000 -0.00006 0.00049 -0.00028 0.00000 -0.00031 -0.00016 -0.00001 0.00045 -0.00015 0.00010 0.00022 -0.00002 -0.00005 -0.00031 0.00024 -0.00008 0.00033 -0.00001 -0.00008 -0.00037 0.00024 -0.00009 -0.00185 -0.00216 -0.00211 -0.00144 -0.00175 -0.00170 -0.00180 -0.00212 -0.00207 -0.00076 -0.00098 -0.00092 -0.00108 -0.00131 -0.00125 -0.00117 -0.00140 -0.00134 -0.00001 -0.00048 -0.00046 0.00000 -0.00047 -0.00045 0.00135 0.00161 0.00173 0.00139 0.00165 0.00178 -0.00019 -0.00048 -0.00051 -0.00020 -0.00049 -0.00052 0.00104 0.00131 0.00147 0.00111 0.00138 0.00153 0.00086 0.00099 0.00119 0.00135 0.00148 0.00169 0.00084 0.00097 0.00117 0.00060 0.00044 0.00088 0.00089 0.00073 0.00117 0.00053 0.00037 0.00081 3.10967 3.10971 3.67923 3.67989 3.18561 3.84729 3.61848 3.18578 3.84607 3.61849 2.83843 2.07667 2.12756 2.83851 2.07671 2.12714 2.08453 2.07766 2.08459 2.07772 2.08228 2.07770 2.08192 2.08226 2.07768 2.08192 2.05773 1.87602 1.90309 1.90335 1.87626 1.83511 1.76295 1.81200 1.70474 1.76319 1.81212 1.70485 1.91044 1.81836 1.80465 2.03540 1.91191 1.96571 1.91049 1.81800 1.80407 2.03502 1.91227 1.96652 1.83581 1.81930 1.83423 2.00394 1.99024 1.95785 1.83621 1.81975 1.83449 2.00363 1.98983 1.95768 1.87883 1.83416 1.88655 1.96281 1.95202 1.94283 1.87869 1.83417 1.88655 1.96291 1.95203 1.94283 0.39473 2.58359 -1.64161 -1.85486 0.33401 2.39199 2.42067 -1.67365 0.38433 -1.86114 0.32708 2.38557 0.38844 2.57667 -1.64803 2.41480 -1.68016 0.37833 0.01541 -2.09938 2.12170 1.86144 -0.25336 -2.31546 1.07449 -1.02108 -3.09727 -0.73001 -2.82558 1.38141 0.01681 -2.09802 2.12294 1.86303 -0.25181 -2.31402 1.07417 -1.02146 -3.09766 -0.73064 -2.82627 1.38072 -1.83250 0.15668 2.45035 2.39309 -1.90091 0.39275 0.13483 2.12401 -1.86550 -1.82907 0.16076 2.45344 2.39721 -1.89616 0.39653 0.13780 2.12763 -1.86288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000022 0.007831 0.002180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.989621e-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 1 1 1 1 2 2 2 3 3 3 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 4 5 8 9 6 10 12 7 11 13 10 14 15 11 16 17 18 19 20 21 22 23 24 25 26 27 1.6457 1.6457 1.9466 1.9471 1.6858 2.0356 1.915 1.6859 2.0348 1.915 1.502 1.0989 1.126 1.5021 1.0989 1.1257 1.1032 1.0994 1.1032 1.0995 1.1019 1.0994 1.1017 1.1019 1.0994 1.1017 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 5 5 8 6 6 10 7 7 11 1 1 1 10 10 14 1 1 1 11 11 16 2 2 2 8 8 18 3 3 3 9 9 20 2 2 2 22 22 23 3 3 3 25 25 26 1 1 1 1 1 1 2 2 2 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 8 9 8 9 9 10 12 12 11 13 13 10 14 15 14 15 15 11 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 117.9172 107.4701 109.0517 109.0735 107.4843 105.1255 101.012 103.819 97.6746 101.026 103.826 97.6836 109.4653 104.2011 103.4055 116.6238 109.5266 112.6156 109.4647 104.1733 103.374 116.603 109.5527 112.6635 105.1953 104.2385 105.0972 114.7891 114.0487 112.1766 105.2248 104.2736 105.1092 114.7735 114.0178 112.1609 107.6364 105.0905 108.0941 112.4781 111.8285 111.3207 107.6222 105.0908 108.096 112.4877 111.8295 111.3212 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 6 6 6 12 12 12 6 6 6 10 10 10 7 7 7 13 13 13 7 7 7 11 11 11 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 14 15 10 14 15 10 14 15 11 16 17 11 16 17 11 16 17 8 18 19 8 18 19 22 23 24 22 23 24 9 20 21 9 20 21 25 26 27 25 26 27 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 22.722 148.1529 -93.9367 -106.1932 19.2378 137.1482 138.7976 -95.7715 22.1389 -106.592 18.7966 136.736 22.3182 147.7068 -94.3538 138.4252 -96.1862 21.7532 0.8838 -120.2581 121.5905 106.6528 -14.4892 -132.6406 61.4867 -58.5954 -177.5598 -41.9065 -161.9886 79.047 0.9739 -120.1805 121.665 106.755 -14.3994 -132.5539 61.4855 -58.6008 -177.5669 -41.9263 -162.0126 79.0213 -105.0443 8.9205 140.3261 137.0361 -108.9991 22.4065 7.6768 121.6415 -106.9528 -104.8321 9.1858 140.5213 137.2987 -108.6834 22.6521 7.865 121.8829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.25679999999994 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.1,8.1,9.1,10.1,11.3,12.3/rA:27SS3S3O1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s1;s1;s2s8;s3s9;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.389962 0.000000 4.401443 8.250838 0.000000 1.452957 4.880085 4.839324 0.000000 1.452774 4.844192 4.875097 2.524326 0.000000 4.910955 1.496738 8.458097 5.120827 5.713573 0.000000 4.922445 8.459365 1.496717 5.710210 5.116886 8.819109 0.000000 1.765934 2.767608 5.531629 2.613981 2.613760 3.285817 5.855453 0.000000 1.778073 5.530540 2.767558 2.613961 2.613805 5.852678 3.285783 2.779914 0.000000 2.736404 1.820063 6.939706 3.189513 3.189389 2.674916 7.284815 1.516095 4.173251 0.000000 2.746792 6.937171 1.819997 3.183668 3.183564 7.280971 2.674788 4.170517 1.515979 5.434077 0.000000 5.395401 1.808004 9.608100 5.658516 5.593541 2.675134 9.875927 4.098930 6.841102 2.683620 8.112946 0.000000 5.405312 9.606232 1.808160 5.585434 5.650430 9.873029 2.675149 6.839289 4.099037 8.112849 2.683788 10.790785 0.000000 2.336125 2.950094 5.511676 3.510804 2.800061 3.661379 5.552619 1.095458 2.900567 2.161108 4.332183 4.424172 6.934862 0.000000 2.338232 2.989442 5.490634 2.803664 3.511840 2.979256 5.946097 1.095342 2.901893 2.161079 4.334009 4.481000 6.899497 1.774315 0.000000 2.345077 5.510038 2.952287 2.800213 3.510912 5.549118 3.663581 2.901614 1.095419 4.334642 2.162043 6.935599 4.426142 3.145729 2.597320 0.000000 2.347239 5.489063 2.991637 3.512355 2.803568 5.943073 2.981619 2.902973 1.095238 4.336514 2.161975 6.900299 4.482971 2.597379 3.145799 1.775120 0.000000 2.965359 2.402183 7.215446 2.884984 3.586030 2.827411 7.759749 2.161951 4.513108 1.095127 5.643326 2.819338 8.261718 3.073219 2.501738 4.572493 4.911036 0.000000 2.926825 2.392763 7.204786 3.536084 2.846509 3.572143 7.440398 2.153918 4.486975 1.095062 5.608389 2.760233 8.256526 2.512403 3.067371 4.886603 4.561199 1.771198 0.000000 2.973431 7.211468 2.402329 3.579123 2.876215 7.754711 2.827460 4.508249 2.161669 5.641383 1.095121 8.260421 2.819739 4.568156 4.906800 3.073735 2.502064 5.917475 5.601981 0.000000 2.934730 7.200696 2.392961 2.837681 3.528773 7.435076 3.572221 4.481974 2.153730 5.606304 1.095126 8.255104 2.760622 4.882280 4.556701 2.512831 3.067882 5.601839 5.832078 1.771111 0.000000 5.375794 2.411601 9.660425 5.353955 5.685898 2.871403 10.085816 4.271513 6.914778 2.809954 8.103216 1.092693 10.743836 4.835515 4.560996 6.958040 7.142854 2.506897 2.996066 8.295531 8.099129 0.000000 6.411163 2.391644 10.533613 6.687918 6.631882 2.965520 10.757689 5.002365 7.776484 3.677201 9.099524 1.092557 11.781655 5.230672 5.279300 7.809611 7.777610 3.829615 3.799613 9.273768 9.267955 1.782509 0.000000 5.385936 2.405506 9.649303 5.779176 5.294485 3.594758 9.828639 4.278069 6.902237 2.858778 8.092668 1.092498 10.750710 4.489584 4.891310 7.164611 6.898252 3.143098 2.498050 8.094151 8.284838 1.791058 1.781530 0.000000 5.384663 9.657519 2.411639 5.677189 5.344666 10.081971 2.871308 6.911513 4.271552 8.101864 2.810083 10.742913 1.092621 6.955959 7.140668 4.837147 4.562604 8.295608 8.099341 2.507325 2.996336 10.726998 11.757732 10.592802 0.000000 6.421579 10.532635 2.391808 6.624183 6.680249 10.755706 2.965585 7.775858 5.002493 9.100291 3.677385 11.782304 1.092630 7.810156 7.778072 5.232877 5.281538 9.275782 9.270097 3.830090 3.800052 11.759227 12.753679 11.759450 1.782578 0.000000 5.394712 9.646375 2.405468 5.285163 5.770596 9.824676 3.594640 6.899031 4.278035 8.091345 2.858846 10.749755 1.092450 7.162518 6.896123 4.491089 4.892870 8.094254 8.285086 3.143380 2.498372 10.592772 11.757897 10.758177 1.791058 1.781561 0.000000 1.5653565 0.1726925 0.1665047 -18.72494 -18.72407 -9.96035 -9.95888 -9.94963 -9.94835 -9.92950 -9.92876 -7.93103 -7.81286 -7.81195 -5.95086 -5.94766 -5.94612 -5.83363 -5.83272 -5.83117 -5.83025 -5.82310 -5.82218 -1.09557 -0.97943 -0.97854 -0.97339 -0.80352 -0.78737 -0.75119 -0.73323 -0.68418 -0.64532 -0.57902 -0.56262 -0.55444 -0.52152 -0.48370 -0.47215 -0.45977 -0.45173 -0.43897 -0.43319 -0.42394 -0.42153 -0.41349 -0.40212 -0.38663 -0.37459 -0.37202 -0.37069 -0.36905 -0.36734 -0.32596 -0.32500 -0.28335 -0.27259 -0.26217 -0.26174 -0.23129 -0.22936 -0.19280 -0.19178 -0.03180 -0.01162 -0.00696 0.00739 0.02286 0.02439 0.02580 0.04330 0.04626 0.06366 0.06796 0.06966 0.08912 0.10357 0.11582 0.11766 0.12714 0.13245 0.13457 0.14957 0.15195 0.15357 0.16851 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4.019819 4.439366 3.563118 5.970445 2.193311 5.214941 1.099420 6.386604 3.755300 6.811168 2.472880 2.857904 5.496467 5.051574 1.827920 0.000000 2.751672 6.634011 2.542519 3.678960 2.405370 5.998819 3.545850 4.426010 2.204995 5.554769 1.103181 6.564538 2.717043 4.518752 4.660887 2.938293 2.954974 5.453382 6.388398 0.000000 3.738539 6.972661 2.552570 4.445193 4.018537 5.985401 3.563566 5.213539 2.193051 6.389360 1.099467 6.826485 3.754475 5.489145 5.052804 2.472773 2.856734 6.392594 7.325835 1.827807 0.000000 3.303636 2.481908 6.907547 2.170703 4.772540 3.028471 6.392631 3.442203 4.149170 2.893628 5.412636 1.101873 7.405860 4.512827 3.474496 3.633317 4.607479 2.445817 3.863478 5.580084 5.890508 0.000000 4.896226 2.443797 8.109126 3.965921 6.456673 2.962393 7.373504 4.588295 5.367962 3.922468 6.747294 1.099429 8.849699 5.668093 4.275335 4.680593 5.609837 3.787840 4.685881 7.110629 7.104303 1.830083 0.000000 4.781658 2.488261 8.540891 3.691076 6.092503 3.778443 7.861801 4.408683 5.867801 3.280176 7.162688 1.101722 8.897118 5.393644 4.531240 5.417612 6.187712 2.810866 3.852691 7.269393 7.698389 1.825017 1.817508 0.000000 3.302073 6.904373 2.481698 4.772742 2.170118 6.395315 3.028448 4.142579 3.444015 5.402684 2.893375 7.404515 1.101870 3.623101 4.607169 4.513672 3.480146 5.571181 5.876108 2.445304 3.862875 6.603999 8.126489 8.013094 0.000000 4.893601 8.102733 2.443789 6.455905 3.965356 7.373385 2.962651 5.357995 4.589724 6.733862 3.922017 8.846551 1.099421 4.664596 5.606955 5.669847 4.280264 7.099154 7.085151 3.787673 4.685108 8.125102 9.491104 9.529883 1.830176 0.000000 4.781029 8.540110 2.488276 6.095490 3.690584 7.866422 3.778644 5.861216 4.409607 7.154272 3.279607 8.899863 1.101716 5.406084 6.186696 5.393665 4.534998 7.262882 7.684855 2.810994 3.851329 8.017243 9.535958 9.560053 1.825020 1.817503 0.000000 1.0073110 0.2662200 0.2482405 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= 166 166 166 166 167 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33208 LenC2= 6210 LenP2D= 19010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.73D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1729.90463339225 -1729.01515199208 0.889481400171 -1730.19685085188 -1.181698859806 -1730.48411267189 -0.287261820006 -1730.73833171149 -0.254219039598 -1730.76142835893 -0.023096647446 -1730.77005649103 -0.008628132095 -1730.77039814018 -0.000341649157 -1730.77041476773 -0.000016627544 -1730.77041825681 -0.000003489084 -1730.77041957482 -0.000001318013 -1730.77037568313 0.000043891690 -1730.77037574633 -0.000000063192 -1730.77037562915 0.000000117172 -1730.77037586667 -0.000000237516 -1730.77037587519 -0.000000008519 -1730.77037587548 -0.000000000294 -1730.77037587552 -0.000000000040 -1730.77037587552 0.000000000000 -1730.77037587551 0.000000000011 -1730.77037588 20 1.728247898859e+03 -6.514905823200e+03 1.844983908741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.12435850e-02 6.66762527e-01 -2.10852085e-03 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 16 16 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004555039 -0.111673434 0.000531950 0.013667510 0.010300662 -0.138181270 -0.013703949 0.010327876 0.138203081 -0.009313510 0.095037674 0.160954961 0.009387897 0.095180039 -0.161212119 -0.016793759 -0.066917469 0.137508253 0.016998943 -0.066943483 -0.137548197 -0.044620758 -0.044253395 -0.002352084 0.040649325 -0.042115749 0.002166261 0.031061162 0.032385006 0.001978153 -0.031924279 0.032479778 -0.002019836 -0.023226820 0.025608661 -0.004015952 0.023206926 0.025552279 0.004031970 0.001809287 -0.002955586 -0.005256649 -0.000275074 -0.003181310 0.005627125 -0.001767199 -0.002983509 0.005365903 0.000311401 -0.003211330 -0.005740068 -0.001987986 0.002258588 0.007090865 -0.000299248 0.002872949 -0.006179150 0.002019219 0.002229575 -0.007102739 0.000302463 0.002822376 0.006170111 0.000238380 0.003416284 0.005669749 -0.003578463 -0.003645191 0.000112227 -0.000302921 0.003773234 -0.005064825 -0.000254288 0.003446470 -0.005700985 0.003550677 -0.003618422 -0.000119050 0.000290026 0.003807428 0.005082313 0.161212119 0.047569605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1730.92918032598 -1730.92919796656 -0.000017640582 -1730.92918334087 0.000014625693 -1730.92920150828 -0.000018167406 -1730.92920203992 -0.000000531641 -1730.92920210070 -0.000000060779 -1730.92920210525 -0.000000004551 -1730.92920210541 -0.000000000157 -1730.92920210555 -0.000000000142 -1730.92920210557 -0.000000000025 -1730.92920211 10 1.725267373410e+03 -6.581238959814e+03 1.881462044339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74105 1.22736 0.97761 1.00606 1.13990 0.59078 1.79636 1.79692 1.79801 0.20883 0.20951 0.20948 0.69540 0.69450 0.70847 0.33274 0.44510 0.47597 0.74119 1.22712 0.98054 1.00472 1.13412 0.78759 1.79849 1.79414 1.79741 0.21036 0.21093 0.21023 0.70286 0.64957 0.69337 0.52553 0.40587 0.48688 0.74119 1.22712 0.98053 1.00472 1.13410 0.78749 1.79852 1.79415 1.79738 0.21036 0.21092 0.21023 0.70325 0.64972 0.69296 0.52560 0.40621 0.48623 1.13284 0.85898 0.97211 1.02490 0.98825 1.12527 1.15415 0.38084 0.46096 0.48374 1.13284 0.85898 0.97211 1.02488 0.98945 1.12408 1.15415 0.38144 0.46028 0.48366 1.13286 0.85901 0.97258 1.03328 1.04773 1.06673 1.13651 0.42623 0.45745 0.49196 1.13286 0.85901 0.97255 1.03333 1.04691 1.06727 1.13678 0.42572 0.45776 0.49226 1.17436 0.81408 0.72720 0.75904 0.87882 0.89392 0.86221 0.10802 0.15502 0.20074 1.17436 0.81408 0.72723 0.75888 0.87823 0.89445 0.86207 0.10732 0.15569 0.20103 1.17438 0.81417 0.72282 0.75351 0.80795 0.89655 0.91370 0.10149 0.19824 0.24485 1.17438 0.81417 0.72280 0.75358 0.80835 0.89680 0.91328 0.10127 0.19841 0.24497 1.17430 0.81424 0.72844 0.82774 0.96007 0.87842 0.85180 0.23100 0.16488 0.20000 1.17430 0.81424 0.72845 0.82772 0.96042 0.87823 0.85164 0.23114 0.16475 0.19994 0.50146 0.19305 0.47530 0.17060 0.50147 0.19306 0.47545 0.17056 0.49777 0.18191 0.50674 0.20689 0.49772 0.18173 0.50672 0.20696 0.49261 0.16782 0.50394 0.22147 0.50381 0.25037 0.49261 0.16792 0.50395 0.22146 0.50381 0.25034 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 S S S O O O O C C C C C C H H H H H H H H H H H H H H 0.945942 0.639093 0.639317 -0.582034 -0.581869 -0.624353 -0.624449 -0.573388 -0.573348 -0.627662 -0.627997 -0.830898 -0.830840 0.305486 0.354096 0.305467 0.353984 0.320323 0.286366 0.320550 0.286328 0.339565 0.274587 0.245823 0.339473 0.274589 0.245851 0.00000 6.12982517e-03 8.11018139e-01 -9.55671052e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0156 2.0614 -0.0002 2.0615 -78.3409 -127.2759 -91.9359 0.0009 9.9083 -0.0224 20.8434 -28.0917 7.2483 0.0009 9.9083 -0.0224 0.2142 10.3226 0.0857 0.1997 45.5510 -0.0594 0.1755 -4.6434 0.0311 9.6230 -3775.8588 -961.4279 -615.4400 -1.0916 -278.4386 -1.6372 -0.7859 -212.8449 -0.6913 -955.6529 -789.2590 -263.8318 -0.4304 -61.4713 -0.3972 0 -1730.9292021 9.552E-9 3.746E-5 15.496532,-20.8854933,5.3889612,0.0007051,7.3665521,-0.0166236 C01 [X(C6H14O4S3)] 0.0061298 0.8110181 -0.0000956 @ 0.000007440 0.000026720 0.000026918 -0.000052402 -0.000013170 0.000058840 0.000067910 -0.000053175 -0.000082774 0.000080148 -0.000019470 -0.000026029 -0.000070990 -0.000025857 0.000015443 -0.000013564 0.000014507 -0.000022920 0.000016158 0.000028299 0.000030049 -0.000015506 -0.000057240 -0.000060666 0.000013574 -0.000032251 0.000034578 0.000044830 0.000089828 0.000019007 -0.000090954 0.000108377 0.000035158 0.000022852 0.000020993 -0.000091387 -0.000037830 0.000027035 0.000095527 0.000010118 0.000016983 -0.000005329 0.000017862 0.000020711 0.000005553 -0.000006313 0.000005673 0.000004232 -0.000006074 0.000015947 -0.000009389 -0.000021783 -0.000040562 -0.000027730 0.000013102 0.000002935 -0.000020935 0.000027596 -0.000040870 0.000013853 -0.000011337 0.000001635 0.000014455 0.000000443 -0.000012744 0.000025112 0.000002773 -0.000007323 0.000022546 -0.000007061 -0.000028075 -0.000007921 0.000004988 -0.000012842 -0.000030911 -0.000003828 -0.000008202 -0.000026548 0.000007848 -0.000027863 0.000011266 232.25679999999994 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.1,8.1,9.1,10.1,11.3,12.3/rA:27SS3S3O1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s1;s1;s2s8;s3s9;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000126251 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C6H14O4S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.25679999999994 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.1,8.1,9.1,10.1,11.3,12.3/rA:27SS3S3O1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s1;s1;s2s8;s3s9;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27244.inp" -scrdir="/scratch/" chk=000126251-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 000126251 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 32 32 32 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000330 0.000107 0.096125 0.032724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.492600e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1243.5803786596 182 404 182 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.25679999999994 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.1,8.1,9.1,10.1,11.3,12.3/rA:27SS3S3O1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s1;s1;s2s8;s3s9;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.037888 0.000000 4.035001 7.186144 0.000000 1.645667 3.836039 5.434641 0.000000 1.645692 5.434883 3.834347 2.820021 0.000000 3.817225 1.685794 6.132002 4.006609 5.321208 0.000000 3.812241 6.127329 1.685897 5.316725 4.004834 4.975588 0.000000 1.946635 2.828876 4.838732 2.901904 2.931112 2.759065 3.915825 0.000000 1.947102 4.847829 2.828789 2.931097 2.902578 3.927974 2.759493 3.091703 0.000000 2.827378 2.035617 6.296348 3.003216 3.816143 2.880385 5.411607 1.502002 4.275209 0.000000 2.827836 6.304545 2.034818 3.820036 3.002068 5.423222 2.880092 4.272526 1.502086 5.506525 0.000000 4.148807 1.914980 7.681783 3.198239 5.621337 2.837469 6.972576 3.806426 4.974286 2.975242 6.332076 0.000000 4.147022 7.678866 1.914972 5.622090 3.197509 6.975393 2.837674 4.966221 3.807754 6.321738 2.974824 8.211430 0.000000 2.458979 3.746927 4.614801 3.712915 2.830144 3.642031 3.644711 1.098911 3.534472 2.223275 4.456710 4.867584 4.446684 0.000000 2.464461 2.582730 4.715279 3.346529 3.695161 1.893000 3.575822 1.125986 2.879942 2.157413 4.236560 3.728081 5.249750 1.851241 0.000000 2.459006 4.631084 3.748273 2.828063 3.711342 3.664582 3.645364 3.538221 1.098931 4.464576 2.223126 4.460214 4.868614 4.224363 3.163575 0.000000 2.464237 4.718912 2.584059 3.692354 3.350331 3.581969 1.895289 2.877732 1.125726 4.235999 2.157625 5.251454 3.732700 3.157956 2.413716 1.851555 0.000000 2.751134 2.542707 6.627651 2.407325 3.674299 3.546288 5.988842 2.205092 4.428476 1.103162 5.555951 2.717161 6.555913 2.940329 2.953665 4.524945 4.660163 0.000000 3.737184 2.553089 6.960492 4.019819 4.439367 3.563118 5.970445 2.193312 5.214942 1.099420 6.386604 3.755300 6.811169 2.472880 2.857904 5.496467 5.051574 1.827921 0.000000 2.751673 6.634010 2.542518 3.678961 2.405370 5.998819 3.545850 4.426011 2.204995 5.554769 1.103181 6.564538 2.717043 4.518752 4.660887 2.938293 2.954974 5.453382 6.388399 0.000000 3.738540 6.972661 2.552570 4.445194 4.018537 5.985402 3.563566 5.213539 2.193051 6.389360 1.099467 6.826485 3.754475 5.489145 5.052805 2.472774 2.856735 6.392594 7.325836 1.827807 0.000000 3.303636 2.481908 6.907547 2.170703 4.772541 3.028471 6.392631 3.442202 4.149171 2.893628 5.412636 1.101873 7.405860 4.512828 3.474496 3.633316 4.607479 2.445817 3.863478 5.580084 5.890508 0.000000 4.896226 2.443797 8.109125 3.965921 6.456674 2.962394 7.373504 4.588294 5.367962 3.922468 6.747294 1.099428 8.849699 5.668093 4.275335 4.680593 5.609837 3.787840 4.685880 7.110629 7.104303 1.830082 0.000000 4.781658 2.488261 8.540891 3.691076 6.092503 3.778443 7.861800 4.408683 5.867801 3.280176 7.162688 1.101722 8.897118 5.393644 4.531240 5.417612 6.187711 2.810865 3.852690 7.269393 7.698389 1.825017 1.817509 0.000000 3.302073 6.904372 2.481697 4.772742 2.170117 6.395314 3.028448 4.142580 3.444015 5.402684 2.893375 7.404515 1.101870 3.623100 4.607169 4.513671 3.480146 5.571181 5.876109 2.445304 3.862875 6.603999 8.126488 8.013094 0.000000 4.893601 8.102733 2.443789 6.455905 3.965355 7.373385 2.962652 5.357995 4.589723 6.733862 3.922017 8.846552 1.099420 4.664596 5.606955 5.669847 4.280264 7.099154 7.085151 3.787672 4.685108 8.125102 9.491104 9.529883 1.830176 0.000000 4.781029 8.540110 2.488276 6.095491 3.690584 7.866422 3.778645 5.861217 4.409607 7.154273 3.279607 8.899864 1.101717 5.406084 6.186696 5.393665 4.534998 7.262882 7.684856 2.810994 3.851329 8.017243 9.535958 9.560054 1.825020 1.817503 0.000000 C6H14O4S3 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 0 232.25679999999994 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.1,8.1,9.1,10.1,11.3,12.3/rA:27SS3S3O1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s1;s1;s2s8;s3s9;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0073111 0.2662200 0.2482406 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= 7021 NPrTT= 33208 LenC2= 6210 LenP2D= 19010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.73D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1729.96543901558 -1728.22909158362 1.736347431966 -1729.57520262323 -1.346111039610 -1726.72831954114 2.846883082083 -1730.86136854788 -4.133049006739 -1730.92175451531 -0.060385967426 -1730.91139344092 0.010361074391 -1730.92470469215 -0.013311251239 -1730.92806469783 -0.003360005674 -1730.92883435880 -0.000769660971 -1730.92890476385 -0.000070405055 -1730.92890864213 -0.000003878280 -1730.92891093433 -0.000002292191 -1730.92901113620 -0.000100201873 -1730.92901116495 -0.000000028755 -1730.92901103776 0.000000127196 -1730.92901140237 -0.000000364609 -1730.92901143354 -0.000000031178 -1730.92901143370 -0.000000000159 -1730.92901143403 -0.000000000329 -1730.92901143407 -0.000000000035 -1730.92901143407 -0.000000000007 -1730.92901143 22 1.725268257220e+03 -6.581240197983e+03 1.881462550669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741808. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.05D-15 1.19D-09 XBig12= 3.40D+02 5.74D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.05D-15 1.19D-09 XBig12= 2.31D+02 2.66D+00. 81 vectors produced by pass 2 Test12= 9.05D-15 1.19D-09 XBig12= 1.52D+00 2.36D-01. 81 vectors produced by pass 3 Test12= 9.05D-15 1.19D-09 XBig12= 1.14D-03 4.22D-03. 61 vectors produced by pass 4 Test12= 9.05D-15 1.19D-09 XBig12= 9.57D-08 2.70D-05. 8 vectors produced by pass 5 Test12= 9.05D-15 1.19D-09 XBig12= 7.59D-12 3.43D-07. 3 vectors produced by pass 6 Test12= 9.05D-15 1.19D-09 XBig12= 1.42D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.562 0.009 129.679 14.069 0.011 131.010 318.110 -0.087 340.592 44.071 -0.302 291.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1247.600S Sat Jul 1 11:04:52 2017 -88.28350 -88.19330 -88.19322 -18.76266 -18.76264 -18.74453 -18.74451 -9.95489 -9.95482 -9.95473 -9.95462 -9.92725 -9.92719 -7.87628 -7.78999 -7.78991 -5.89635 -5.89433 -5.89291 -5.81070 -5.81062 -5.80851 -5.80842 -5.80281 -5.80273 -0.96225 -0.88926 -0.88906 -0.87164 -0.75670 -0.74715 -0.71129 -0.70226 -0.65455 -0.61233 -0.58696 -0.55892 -0.54350 -0.47498 -0.45846 -0.45698 -0.43145 -0.42558 -0.41961 -0.40583 -0.40269 -0.39391 -0.38965 -0.38357 -0.37773 -0.37652 -0.35988 -0.35712 -0.33276 -0.32941 -0.31483 -0.31405 -0.25033 -0.23971 -0.23963 -0.23642 -0.22156 -0.22069 -0.19996 -0.19978 -0.08521 -0.05049 -0.05040 -0.03948 -0.03626 -0.02606 -0.02554 -0.01701 -0.01429 -0.00735 0.07870 0.08685 0.09686 0.11597 0.11729 0.12964 0.13864 0.14496 0.15633 0.15938 0.17052 0.17334 0.18402 0.19338 0.20669 0.21234 0.22326 0.24424 0.25444 0.25592 0.25778 0.26355 0.26810 0.27144 0.28063 0.28236 0.30135 0.33521 0.33954 0.34322 0.37321 0.38235 0.42714 0.45513 0.46075 0.48609 0.49327 0.52999 0.53281 0.56740 0.57497 0.59287 0.60472 0.67596 0.67827 0.67849 0.69487 0.69759 0.71532 0.71891 0.74397 0.75947 0.78930 0.79613 0.82234 0.83882 0.85469 0.87706 0.88844 0.91382 0.92366 0.95803 0.96102 0.96979 1.01424 1.01883 1.05917 1.07367 1.08983 1.09388 1.12468 1.13081 1.16011 1.18213 1.22868 1.24613 1.26702 1.28788 1.38935 1.43892 1.52300 1.53408 5.06084 5.06864 5.07199 5.08985 5.09466 5.09535 5.12494 5.12580 5.17887 7.30217 7.35561 7.35825 22.46561 22.46898 22.53908 22.54151 22.61109 22.61568 41.40510 41.42062 41.43680 41.43996 191.53035 191.58904 191.59176 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 S S S O O O O C C C C C C H H H H H H H H H H H H H H 0.946024 0.639085 0.639301 -0.582077 -0.581922 -0.624384 -0.624476 -0.573149 -0.573140 -0.627697 -0.628018 -0.830859 -0.830798 0.305425 0.354016 0.305405 0.353914 0.320332 0.286344 0.320556 0.286311 0.339529 0.274583 0.245824 0.339435 0.274584 0.245852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S S O O O O C C C C C C 0.946024 0.639085 0.639301 -0.582077 -0.581922 -0.624384 -0.624476 0.086293 0.086179 -0.021021 -0.021151 0.029077 0.029073 0.00000 6.69882469e-03 -8.10741531e-01 4.21213908e-03 1.85562191e+02 9.36066688e-03 1.29678719e+02 1.40690962e+01 1.14285264e-02 1.31010178e+02 -37.8971 -28.1665 -18.3850 -8.9236 -6.2936 -0.0033 -0.0027 0.0023 34.4259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.9020 -28.1616 34.4090 56.6514 97.3683 122.2395 141.5998 177.3104 181.0112 184.1007 191.3582 223.6775 227.9371 258.6742 270.9264 273.9267 275.4572 292.0479 292.6968 331.4920 410.4786 426.7980 432.1870 449.7097 463.4923 518.8190 562.9496 570.6140 579.7949 767.8205 773.2467 779.0063 811.0049 837.6021 854.0067 890.4063 928.4500 975.1477 975.2951 999.7754 1000.4553 1047.1687 1047.7601 1120.1417 1120.7186 1161.7842 1163.0428 1198.2702 1203.0212 1301.3301 1329.0864 1330.3961 1341.2626 1371.7916 1379.1903 1404.7863 1407.4253 1426.7344 1427.0321 1450.3738 1450.8907 2760.0359 2764.7578 2991.6273 2992.4714 3036.5175 3037.3977 3124.0017 3124.7564 3130.5751 3130.9582 3139.7025 3140.2216 3156.1018 3156.1874 4.3274 9.2432 5.0581 5.6633 4.2368 3.8893 3.4628 2.3905 2.2055 2.1296 1.9986 3.3644 2.4325 3.5449 4.9821 3.5138 3.2299 3.1256 2.8305 9.8372 6.9303 6.2738 3.8129 3.8065 4.1545 3.9121 7.4287 6.7166 8.3664 6.8941 12.9274 9.8044 1.6239 1.8598 2.6248 1.5442 2.5154 1.2641 1.2631 1.2737 1.2703 1.7178 2.1202 1.6570 1.4198 1.0966 1.0877 1.2246 1.2177 1.1429 1.1326 1.1321 1.1090 1.0880 1.0764 1.1083 1.1059 1.0490 1.0493 1.0565 1.0567 1.0726 1.0716 1.0281 1.0280 1.0585 1.0584 1.0934 1.0938 1.1061 1.1061 1.1050 1.1052 1.1051 1.1051 0.0033 0.0043 0.0035 0.0107 0.0237 0.0342 0.0409 0.0443 0.0426 0.0425 0.0431 0.0992 0.0745 0.1398 0.2155 0.1553 0.1444 0.1571 0.1429 0.6369 0.6880 0.6733 0.4196 0.4536 0.5258 0.6204 1.3871 1.2885 1.6571 2.3947 4.5540 3.5055 0.6293 0.7688 1.1279 0.7213 1.2775 0.7082 0.7079 0.7501 0.7491 1.1098 1.3714 1.2249 1.0506 0.8720 0.8668 1.0360 1.0383 1.1404 1.1787 1.1806 1.1754 1.2063 1.2063 1.2887 1.2907 1.2581 1.2589 1.3094 1.3106 4.8139 4.8259 5.4213 5.4237 5.7501 5.7532 6.2869 6.2924 6.3868 6.3887 6.4179 6.4213 6.4855 6.4860 5.5679 0.7806 0.5046 14.0909 1.3338 16.1311 1.6007 0.1989 12.8375 3.3631 2.8477 9.5461 2.5071 34.6388 13.7676 1.0953 30.7991 16.5122 4.5122 19.4979 25.4400 2.4101 4.0656 0.8794 0.0269 5.7818 14.6308 3.3024 21.7865 0.2329 9.3040 88.2984 20.8114 4.3902 65.6986 9.3497 88.8336 2.4989 12.2407 44.3698 4.8246 1.2725 0.3215 0.6568 10.7253 17.4598 1.2098 8.1254 3.4726 4.4478 1.6827 17.7582 0.0525 14.5181 111.5120 30.9602 12.8571 5.2616 7.6179 16.6919 4.3593 131.4874 54.0161 93.3118 0.1075 21.6972 7.1198 2.8777 0.9716 10.4084 6.6115 0.7415 0.4677 4.5593 2.9016 16 16 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.00 0.10 0.02 -0.01 -0.09 0.02 0.00 -0.09 0.01 -0.01 0.05 0.01 0.01 0.06 0.12 -0.05 0.00 0.12 0.05 0.00 -0.09 -0.10 0.16 -0.09 0.10 0.17 -0.13 -0.07 -0.01 -0.13 0.07 -0.02 0.05 0.02 -0.12 0.06 -0.03 -0.12 -0.16 -0.25 0.23 0.02 -0.03 0.27 -0.16 0.26 0.23 0.02 0.04 0.28 -0.10 -0.05 -0.07 -0.23 -0.11 -0.04 -0.10 0.05 -0.08 -0.23 0.12 -0.05 0.05 0.00 -0.08 0.10 0.04 -0.13 0.02 0.04 -0.16 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